Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168358/Gau-61348.inp" -scrdir="/scratch/8168358/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 61362. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-p521.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 0.1361 2.70219 0.71538 6 -0.68867 1.99088 0.82084 1 -0.61209 1.51359 1.80276 1 -1.62651 2.55278 0.77321 6 -0.6552 0.95398 -0.29995 1 -0.63339 1.4459 -1.28257 6 0.52518 -0.03639 -0.23512 1 0.441 -0.75312 -1.06194 6 1.87214 0.60158 -0.27768 1 1.98409 1.63105 0.05059 6 3.09974 -0.20391 -0.53704 1 3.88933 0.40499 -0.99432 1 2.89372 -1.05994 -1.19156 1 3.5145 -0.6156 0.39855 8 -1.9172 0.27155 -0.1686 8 -2.07095 -0.66233 -1.26969 1 -1.69849 -1.47398 -0.86374 8 0.50592 -0.8239 0.9935 8 -0.51374 -1.87462 0.87477 1 -1.23964 -1.47027 1.38747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0991 estimate D2E/DX2 ! ! R6 R(5,7) 1.5422 estimate D2E/DX2 ! ! R7 R(5,15) 1.4407 estimate D2E/DX2 ! ! R8 R(7,8) 1.0975 estimate D2E/DX2 ! ! R9 R(7,9) 1.491 estimate D2E/DX2 ! ! R10 R(7,18) 1.4595 estimate D2E/DX2 ! ! R11 R(9,10) 1.0863 estimate D2E/DX2 ! ! R12 R(9,11) 1.491 estimate D2E/DX2 ! ! R13 R(11,12) 1.097 estimate D2E/DX2 ! ! R14 R(11,13) 1.0971 estimate D2E/DX2 ! ! R15 R(11,14) 1.1031 estimate D2E/DX2 ! ! R16 R(15,16) 1.4519 estimate D2E/DX2 ! ! R17 R(16,17) 0.981 estimate D2E/DX2 ! ! R18 R(18,19) 1.4689 estimate D2E/DX2 ! ! R19 R(19,20) 0.9764 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4947 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9375 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.738 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8408 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1491 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6003 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6506 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.9563 estimate D2E/DX2 ! ! A9 A(2,5,15) 103.6207 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.0485 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.1133 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.2495 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.209 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.5487 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.827 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.1006 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.3094 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.4757 estimate D2E/DX2 ! ! A19 A(7,9,10) 119.3379 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.172 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6637 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4253 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.758 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.3253 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.6373 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.8624 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.5826 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.1647 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.2616 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.0911 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.2187 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -53.7921 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 68.9315 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -169.4616 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -174.4668 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -51.7432 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 69.8637 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 65.1809 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -172.0954 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -50.4886 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 178.3349 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -58.975 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 60.9548 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -57.5563 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 65.1338 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -174.9365 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 60.9695 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -176.3404 estimate D2E/DX2 ! ! D18 D(15,5,7,18) -56.4107 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 174.3698 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 56.9147 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -61.5722 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 24.6731 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -165.8757 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 147.4218 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -43.1269 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -98.7345 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 70.7168 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 77.0262 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -42.083 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -157.8547 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 153.1446 estimate D2E/DX2 ! ! D32 D(7,9,11,13) 31.3921 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -87.6655 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -37.3347 estimate D2E/DX2 ! ! D35 D(10,9,11,13) -159.0872 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 81.8551 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 92.3792 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -100.5566 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 0.136102 2.702193 0.715375 2 6 0 -0.688672 1.990876 0.820841 3 1 0 -0.612086 1.513587 1.802762 4 1 0 -1.626506 2.552778 0.773214 5 6 0 -0.655200 0.953981 -0.299953 6 1 0 -0.633393 1.445895 -1.282568 7 6 0 0.525180 -0.036394 -0.235118 8 1 0 0.440997 -0.753123 -1.061938 9 6 0 1.872135 0.601577 -0.277681 10 1 0 1.984091 1.631053 0.050593 11 6 0 3.099739 -0.203905 -0.537038 12 1 0 3.889329 0.404988 -0.994317 13 1 0 2.893720 -1.059937 -1.191565 14 1 0 3.514503 -0.615597 0.398548 15 8 0 -1.917196 0.271548 -0.168600 16 8 0 -2.070949 -0.662328 -1.269687 17 1 0 -1.698492 -1.473981 -0.863738 18 8 0 0.505919 -0.823901 0.993504 19 8 0 -0.513739 -1.874618 0.874765 20 1 0 -1.239639 -1.470274 1.387469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094234 0.000000 3 H 1.776226 1.094458 0.000000 4 H 1.769875 1.094319 1.780150 0.000000 5 C 2.171012 1.527236 2.176334 2.156681 0.000000 6 H 2.482375 2.173566 3.086146 2.537263 1.099085 7 C 2.924838 2.588109 2.801566 3.514299 1.542188 8 H 3.897565 3.514333 3.801771 4.309447 2.167135 9 C 2.900441 3.113621 3.366208 4.141504 2.551883 10 H 2.237038 2.804713 3.134331 3.795809 2.747211 11 C 4.335561 4.583989 4.711909 5.626140 3.936556 12 H 4.720901 5.173774 5.414368 6.177508 4.629933 13 H 5.039296 5.117692 5.280123 6.111015 4.176802 14 H 4.745704 4.963740 4.851183 6.050533 4.509756 15 O 3.302345 2.333314 2.670626 2.485060 1.440695 16 O 4.486819 3.649724 4.037676 3.835085 2.357368 17 H 4.826983 3.982810 4.149224 4.347365 2.702094 18 O 3.556327 3.062651 2.714532 3.999716 2.486381 19 O 4.625462 3.869826 3.514368 4.566224 3.066096 20 H 4.444531 3.550238 3.077291 4.088022 3.010976 6 7 8 9 10 6 H 0.000000 7 C 2.153282 0.000000 8 H 2.457371 1.097460 0.000000 9 C 2.828487 1.491009 2.120950 0.000000 10 H 2.943268 2.233927 3.050108 1.086333 0.000000 11 C 4.148967 2.597608 2.765153 1.490999 2.226444 12 H 4.649902 3.476881 3.638240 2.149718 2.494996 13 H 4.327586 2.751802 2.475235 2.153938 3.100292 14 H 4.927570 3.110154 3.405638 2.153177 2.740560 15 O 2.065954 2.462611 2.721962 3.805239 4.137190 16 O 2.551732 2.863916 2.522157 4.257868 4.842116 17 H 3.136165 2.721495 2.266348 4.171424 4.902923 18 O 3.410353 1.459469 2.057685 2.348286 3.016765 19 O 3.961592 2.385427 2.433124 3.626578 4.382710 20 H 4.000084 2.793454 3.055886 4.092484 4.668822 11 12 13 14 15 11 C 0.000000 12 H 1.096954 0.000000 13 H 1.097105 1.782175 0.000000 14 H 1.103105 1.766964 1.763879 0.000000 15 O 5.052864 5.866460 5.095510 5.532815 0.000000 16 O 5.242417 6.061345 4.981178 5.829448 1.451949 17 H 4.974218 5.896721 4.622479 5.431897 1.891539 18 O 3.074875 4.112063 3.245279 3.073913 2.902065 19 O 4.223943 5.298781 4.067456 4.247193 2.768453 20 H 4.913005 5.957837 4.889218 4.930548 2.431949 16 17 18 19 20 16 O 0.000000 17 H 0.980969 0.000000 18 O 3.433422 2.954891 0.000000 19 O 2.914314 2.141621 1.468948 0.000000 20 H 2.899022 2.297497 1.902624 0.976366 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 0.136102 2.702193 0.715375 2 6 0 -0.688672 1.990876 0.820841 3 1 0 -0.612086 1.513587 1.802762 4 1 0 -1.626506 2.552778 0.773214 5 6 0 -0.655200 0.953981 -0.299953 6 1 0 -0.633393 1.445895 -1.282568 7 6 0 0.525180 -0.036394 -0.235118 8 1 0 0.440997 -0.753123 -1.061938 9 6 0 1.872135 0.601577 -0.277681 10 1 0 1.984091 1.631053 0.050593 11 6 0 3.099739 -0.203905 -0.537038 12 1 0 3.889329 0.404989 -0.994317 13 1 0 2.893720 -1.059937 -1.191565 14 1 0 3.514503 -0.615596 0.398548 15 8 0 -1.917196 0.271548 -0.168600 16 8 0 -2.070949 -0.662328 -1.269687 17 1 0 -1.698492 -1.473981 -0.863738 18 8 0 0.505919 -0.823901 0.993504 19 8 0 -0.513739 -1.874618 0.874765 20 1 0 -1.239639 -1.470274 1.387469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0478590 1.1599511 0.9686523 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 506.2684642321 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 = 506.2566156689 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-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) = -497.835827426 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32274 -19.31977 -19.31803 -19.30783 -10.35611 Alpha occ. eigenvalues -- -10.35492 -10.32046 -10.29380 -10.29086 -1.23031 Alpha occ. eigenvalues -- -1.21511 -1.03537 -1.01175 -0.89764 -0.85443 Alpha occ. eigenvalues -- -0.79508 -0.71977 -0.67136 -0.64021 -0.62305 Alpha occ. eigenvalues -- -0.59497 -0.55994 -0.55460 -0.54122 -0.52604 Alpha occ. eigenvalues -- -0.50696 -0.50414 -0.48820 -0.47968 -0.45975 Alpha occ. eigenvalues -- -0.44832 -0.44454 -0.40344 -0.39337 -0.38350 Alpha occ. eigenvalues -- -0.35302 -0.30206 Alpha virt. eigenvalues -- 0.02741 0.03395 0.03691 0.03986 0.05097 Alpha virt. eigenvalues -- 0.05446 0.05644 0.06053 0.06620 0.07733 Alpha virt. eigenvalues -- 0.08300 0.08430 0.09377 0.10673 0.11018 Alpha virt. eigenvalues -- 0.11091 0.11628 0.11877 0.12092 0.12535 Alpha virt. eigenvalues -- 0.12673 0.13276 0.13740 0.14725 0.14875 Alpha virt. eigenvalues -- 0.15398 0.15680 0.16224 0.16490 0.17516 Alpha virt. eigenvalues -- 0.18557 0.18702 0.19863 0.20462 0.20855 Alpha virt. eigenvalues -- 0.21656 0.21813 0.22152 0.22421 0.22755 Alpha virt. eigenvalues -- 0.22919 0.23861 0.24177 0.24716 0.24793 Alpha virt. eigenvalues -- 0.25790 0.26126 0.26476 0.26818 0.27934 Alpha virt. eigenvalues -- 0.28200 0.28810 0.29088 0.29963 0.30062 Alpha virt. eigenvalues -- 0.30513 0.31497 0.31759 0.32370 0.32644 Alpha virt. eigenvalues -- 0.33047 0.33495 0.33888 0.34995 0.35566 Alpha virt. eigenvalues -- 0.35982 0.36412 0.37122 0.37341 0.37863 Alpha virt. eigenvalues -- 0.38414 0.38945 0.39185 0.39530 0.40160 Alpha virt. eigenvalues -- 0.40544 0.41174 0.41601 0.42017 0.42345 Alpha virt. eigenvalues -- 0.43439 0.43921 0.44280 0.44450 0.45032 Alpha virt. eigenvalues -- 0.45279 0.46076 0.46369 0.46697 0.47195 Alpha virt. eigenvalues -- 0.47538 0.47896 0.48472 0.48861 0.49465 Alpha virt. eigenvalues -- 0.49811 0.50904 0.51283 0.52039 0.52171 Alpha virt. eigenvalues -- 0.52729 0.52892 0.53848 0.54195 0.54506 Alpha virt. eigenvalues -- 0.55026 0.55476 0.56303 0.57160 0.57957 Alpha virt. eigenvalues -- 0.58318 0.59096 0.59415 0.59719 0.60511 Alpha virt. eigenvalues -- 0.60776 0.61510 0.63113 0.64391 0.64804 Alpha virt. eigenvalues -- 0.65500 0.66615 0.67355 0.68307 0.69309 Alpha virt. eigenvalues -- 0.69912 0.69988 0.70575 0.71169 0.73812 Alpha virt. eigenvalues -- 0.73905 0.74557 0.75153 0.75855 0.76383 Alpha virt. eigenvalues -- 0.76886 0.77588 0.77937 0.78771 0.79890 Alpha virt. eigenvalues -- 0.80452 0.81496 0.81581 0.82557 0.83262 Alpha virt. eigenvalues -- 0.83526 0.84012 0.85098 0.85600 0.86583 Alpha virt. eigenvalues -- 0.87242 0.87373 0.88364 0.88655 0.89268 Alpha virt. eigenvalues -- 0.89551 0.89897 0.90669 0.90823 0.91643 Alpha virt. eigenvalues -- 0.92325 0.93018 0.94641 0.95329 0.95363 Alpha virt. eigenvalues -- 0.96012 0.96504 0.97315 0.97477 0.98625 Alpha virt. eigenvalues -- 0.98989 0.99534 0.99684 1.00573 1.00814 Alpha virt. eigenvalues -- 1.01226 1.02262 1.02718 1.03492 1.04061 Alpha virt. eigenvalues -- 1.05396 1.05640 1.06100 1.06726 1.07340 Alpha virt. eigenvalues -- 1.07952 1.09052 1.09479 1.09711 1.10160 Alpha virt. eigenvalues -- 1.10708 1.12511 1.12877 1.13520 1.14525 Alpha virt. eigenvalues -- 1.15318 1.16141 1.16705 1.16975 1.17542 Alpha virt. eigenvalues -- 1.18710 1.19191 1.19629 1.19934 1.21351 Alpha virt. eigenvalues -- 1.21662 1.22025 1.23535 1.24331 1.24836 Alpha virt. eigenvalues -- 1.25113 1.25571 1.26458 1.26916 1.27637 Alpha virt. eigenvalues -- 1.28509 1.29844 1.30473 1.31261 1.32403 Alpha virt. eigenvalues -- 1.32951 1.34090 1.35249 1.36009 1.36405 Alpha virt. eigenvalues -- 1.37096 1.38340 1.39223 1.39647 1.40646 Alpha virt. eigenvalues -- 1.41389 1.41777 1.42491 1.43591 1.44405 Alpha virt. eigenvalues -- 1.46208 1.46707 1.46809 1.47498 1.48336 Alpha virt. eigenvalues -- 1.50206 1.50547 1.51584 1.51988 1.52846 Alpha virt. eigenvalues -- 1.53876 1.54070 1.54689 1.55372 1.56101 Alpha virt. eigenvalues -- 1.56568 1.56828 1.57875 1.58974 1.59909 Alpha virt. eigenvalues -- 1.60771 1.60840 1.61327 1.62177 1.62880 Alpha virt. eigenvalues -- 1.63460 1.64386 1.64662 1.64898 1.66856 Alpha virt. eigenvalues -- 1.68280 1.68938 1.69748 1.70210 1.72084 Alpha virt. eigenvalues -- 1.72610 1.73092 1.73841 1.74602 1.75577 Alpha virt. eigenvalues -- 1.75917 1.76331 1.77642 1.78739 1.79785 Alpha virt. eigenvalues -- 1.80957 1.81829 1.82291 1.82597 1.83953 Alpha virt. eigenvalues -- 1.84518 1.85745 1.86686 1.87156 1.88512 Alpha virt. eigenvalues -- 1.89429 1.89990 1.91283 1.91652 1.92902 Alpha virt. eigenvalues -- 1.94173 1.95419 1.97647 1.98195 1.99405 Alpha virt. eigenvalues -- 2.00139 2.01708 2.02758 2.03176 2.05210 Alpha virt. eigenvalues -- 2.06514 2.06689 2.07256 2.09107 2.10049 Alpha virt. eigenvalues -- 2.10764 2.12046 2.12289 2.14123 2.14775 Alpha virt. eigenvalues -- 2.15085 2.15689 2.16203 2.19106 2.19962 Alpha virt. eigenvalues -- 2.20253 2.20771 2.22358 2.22737 2.23369 Alpha virt. eigenvalues -- 2.26892 2.27328 2.29444 2.30328 2.30554 Alpha virt. eigenvalues -- 2.31468 2.33051 2.34030 2.35079 2.36052 Alpha virt. eigenvalues -- 2.37579 2.39817 2.40609 2.41393 2.43274 Alpha virt. eigenvalues -- 2.44721 2.45691 2.49322 2.49449 2.51504 Alpha virt. eigenvalues -- 2.52866 2.54295 2.57308 2.57510 2.58780 Alpha virt. eigenvalues -- 2.59796 2.61535 2.63020 2.64406 2.66919 Alpha virt. eigenvalues -- 2.68894 2.71594 2.72633 2.73819 2.73907 Alpha virt. eigenvalues -- 2.76551 2.76795 2.79487 2.80232 2.81028 Alpha virt. eigenvalues -- 2.82642 2.85037 2.87262 2.88582 2.89669 Alpha virt. eigenvalues -- 2.90586 2.92553 2.95480 2.97243 2.98397 Alpha virt. eigenvalues -- 2.99108 3.01264 3.02367 3.05402 3.06953 Alpha virt. eigenvalues -- 3.10804 3.11767 3.13841 3.14227 3.16809 Alpha virt. eigenvalues -- 3.17999 3.19324 3.21327 3.22994 3.23825 Alpha virt. eigenvalues -- 3.26053 3.27883 3.28003 3.30387 3.31908 Alpha virt. eigenvalues -- 3.32464 3.33627 3.36401 3.36720 3.39930 Alpha virt. eigenvalues -- 3.40892 3.42459 3.43285 3.44213 3.46628 Alpha virt. eigenvalues -- 3.47781 3.48216 3.49006 3.50075 3.51622 Alpha virt. eigenvalues -- 3.52276 3.53741 3.55926 3.56420 3.59059 Alpha virt. eigenvalues -- 3.59531 3.61557 3.62348 3.65201 3.66190 Alpha virt. eigenvalues -- 3.66977 3.68499 3.68771 3.71751 3.72793 Alpha virt. eigenvalues -- 3.73538 3.74140 3.74705 3.75347 3.76502 Alpha virt. eigenvalues -- 3.77716 3.79421 3.80957 3.82800 3.83997 Alpha virt. eigenvalues -- 3.84756 3.85954 3.88232 3.89680 3.91403 Alpha virt. eigenvalues -- 3.92732 3.93941 3.95080 3.96815 3.98094 Alpha virt. eigenvalues -- 3.99119 4.00177 4.02565 4.04119 4.04600 Alpha virt. eigenvalues -- 4.05295 4.06345 4.07923 4.08534 4.09417 Alpha virt. eigenvalues -- 4.09977 4.12048 4.13632 4.15227 4.16363 Alpha virt. eigenvalues -- 4.16822 4.17928 4.21528 4.22587 4.23662 Alpha virt. eigenvalues -- 4.23943 4.25642 4.26320 4.28826 4.29913 Alpha virt. eigenvalues -- 4.32443 4.32908 4.34983 4.37056 4.39128 Alpha virt. eigenvalues -- 4.39479 4.40813 4.42650 4.43498 4.44855 Alpha virt. eigenvalues -- 4.47419 4.48326 4.50408 4.51534 4.52844 Alpha virt. eigenvalues -- 4.55177 4.56597 4.56894 4.57149 4.58475 Alpha virt. eigenvalues -- 4.60322 4.60403 4.62893 4.63601 4.64807 Alpha virt. eigenvalues -- 4.68773 4.70022 4.71644 4.72597 4.75685 Alpha virt. eigenvalues -- 4.76994 4.77540 4.79811 4.80857 4.82706 Alpha virt. eigenvalues -- 4.85533 4.86017 4.88194 4.90442 4.91383 Alpha virt. eigenvalues -- 4.93445 4.93956 4.95408 4.96344 4.97592 Alpha virt. eigenvalues -- 4.99888 5.03276 5.03481 5.04123 5.04461 Alpha virt. eigenvalues -- 5.06562 5.08633 5.11012 5.12052 5.13771 Alpha virt. eigenvalues -- 5.14033 5.17469 5.17896 5.19853 5.20987 Alpha virt. eigenvalues -- 5.23260 5.24301 5.25196 5.26007 5.28165 Alpha virt. eigenvalues -- 5.32152 5.33387 5.35347 5.39342 5.40282 Alpha virt. eigenvalues -- 5.41597 5.43796 5.46964 5.47897 5.48402 Alpha virt. eigenvalues -- 5.53950 5.56462 5.59433 5.61182 5.62613 Alpha virt. eigenvalues -- 5.67406 5.71025 5.76909 5.79322 5.84247 Alpha virt. eigenvalues -- 5.84833 5.89130 5.90914 5.92046 5.95654 Alpha virt. eigenvalues -- 5.96984 5.99795 6.03009 6.09863 6.11997 Alpha virt. eigenvalues -- 6.15634 6.27903 6.29247 6.33365 6.40437 Alpha virt. eigenvalues -- 6.42885 6.44743 6.47288 6.50265 6.50649 Alpha virt. eigenvalues -- 6.52207 6.54001 6.54874 6.56950 6.57446 Alpha virt. eigenvalues -- 6.58191 6.63136 6.64690 6.69965 6.71342 Alpha virt. eigenvalues -- 6.74062 6.75093 6.80486 6.82015 6.84537 Alpha virt. eigenvalues -- 6.88682 6.90769 6.91644 6.94412 6.95828 Alpha virt. eigenvalues -- 6.98029 7.00319 7.01172 7.01907 7.04491 Alpha virt. eigenvalues -- 7.06308 7.07077 7.11630 7.12802 7.16735 Alpha virt. eigenvalues -- 7.27745 7.29089 7.31860 7.40309 7.41951 Alpha virt. eigenvalues -- 7.43000 7.56162 7.61941 7.68930 7.72469 Alpha virt. eigenvalues -- 7.77412 7.80020 8.12028 8.18280 8.31913 Alpha virt. eigenvalues -- 8.38028 14.73342 15.01116 15.21967 15.67830 Alpha virt. eigenvalues -- 16.11093 16.77493 17.61919 17.95513 19.26378 Beta occ. eigenvalues -- -19.32127 -19.31921 -19.31799 -19.30780 -10.35688 Beta occ. eigenvalues -- -10.35486 -10.30955 -10.29447 -10.29087 -1.22903 Beta occ. eigenvalues -- -1.21347 -1.03244 -1.01026 -0.88198 -0.85006 Beta occ. eigenvalues -- -0.79303 -0.70919 -0.66086 -0.63770 -0.62044 Beta occ. eigenvalues -- -0.59198 -0.55365 -0.55214 -0.54049 -0.52310 Beta occ. eigenvalues -- -0.49993 -0.49347 -0.48573 -0.47721 -0.45871 Beta occ. eigenvalues -- -0.44608 -0.44000 -0.40082 -0.39236 -0.38276 Beta occ. eigenvalues -- -0.35203 Beta virt. eigenvalues -- -0.01577 0.03035 0.03539 0.03792 0.04259 Beta virt. eigenvalues -- 0.05365 0.05607 0.05917 0.06279 0.06792 Beta virt. eigenvalues -- 0.07913 0.08455 0.08968 0.09469 0.10884 Beta virt. eigenvalues -- 0.11226 0.11653 0.11829 0.12148 0.12395 Beta virt. eigenvalues -- 0.12658 0.12773 0.13395 0.13966 0.14816 Beta virt. eigenvalues -- 0.14995 0.15539 0.15886 0.16500 0.16691 Beta virt. eigenvalues -- 0.17751 0.18721 0.18895 0.19998 0.20666 Beta virt. eigenvalues -- 0.20983 0.21911 0.21933 0.22250 0.22665 Beta virt. eigenvalues -- 0.22928 0.23208 0.24003 0.24340 0.24936 Beta virt. eigenvalues -- 0.25049 0.25898 0.26222 0.26675 0.27069 Beta virt. eigenvalues -- 0.28030 0.28371 0.28975 0.29201 0.30122 Beta virt. eigenvalues -- 0.30373 0.30695 0.31612 0.31939 0.32469 Beta virt. eigenvalues -- 0.32793 0.33094 0.33656 0.34015 0.35362 Beta virt. eigenvalues -- 0.35860 0.36072 0.36604 0.37201 0.37460 Beta virt. eigenvalues -- 0.38053 0.38583 0.39066 0.39255 0.39698 Beta virt. eigenvalues -- 0.40354 0.40749 0.41293 0.41712 0.42263 Beta virt. eigenvalues -- 0.42462 0.43589 0.43953 0.44463 0.44663 Beta virt. eigenvalues -- 0.45228 0.45474 0.46263 0.46411 0.46822 Beta virt. eigenvalues -- 0.47293 0.47654 0.47959 0.48679 0.49083 Beta virt. eigenvalues -- 0.49580 0.49905 0.50964 0.51415 0.52031 Beta virt. eigenvalues -- 0.52172 0.52801 0.53000 0.53895 0.54172 Beta virt. eigenvalues -- 0.54778 0.55254 0.55566 0.56435 0.57182 Beta virt. eigenvalues -- 0.58042 0.58371 0.59151 0.59427 0.59792 Beta virt. eigenvalues -- 0.60630 0.60829 0.61527 0.63225 0.64450 Beta virt. eigenvalues -- 0.64933 0.65543 0.66686 0.67515 0.68315 Beta virt. eigenvalues -- 0.69382 0.69933 0.70018 0.70639 0.71253 Beta virt. eigenvalues -- 0.73888 0.73948 0.74738 0.75237 0.76044 Beta virt. eigenvalues -- 0.76551 0.77009 0.77745 0.77933 0.78851 Beta virt. eigenvalues -- 0.79931 0.80470 0.81437 0.81683 0.82544 Beta virt. eigenvalues -- 0.83223 0.83693 0.84113 0.85194 0.85620 Beta virt. eigenvalues -- 0.86584 0.87317 0.87328 0.88469 0.88671 Beta virt. eigenvalues -- 0.89304 0.89611 0.90034 0.90655 0.90860 Beta virt. eigenvalues -- 0.91737 0.92344 0.93133 0.94729 0.95239 Beta virt. eigenvalues -- 0.95730 0.96018 0.96538 0.97365 0.97472 Beta virt. eigenvalues -- 0.98678 0.98996 0.99549 0.99834 1.00676 Beta virt. eigenvalues -- 1.00829 1.01436 1.02286 1.02750 1.03634 Beta virt. eigenvalues -- 1.04065 1.05544 1.05752 1.06131 1.06845 Beta virt. eigenvalues -- 1.07345 1.07948 1.09051 1.09544 1.09758 Beta virt. eigenvalues -- 1.10212 1.10721 1.12648 1.12876 1.13545 Beta virt. eigenvalues -- 1.14519 1.15414 1.16181 1.16744 1.17008 Beta virt. eigenvalues -- 1.17646 1.18691 1.19181 1.19767 1.20025 Beta virt. eigenvalues -- 1.21450 1.21651 1.21996 1.23564 1.24318 Beta virt. eigenvalues -- 1.24875 1.25168 1.25625 1.26462 1.27007 Beta virt. eigenvalues -- 1.27635 1.28506 1.29900 1.30626 1.31304 Beta virt. eigenvalues -- 1.32420 1.33114 1.34119 1.35206 1.36063 Beta virt. eigenvalues -- 1.36379 1.37123 1.38330 1.39339 1.39625 Beta virt. eigenvalues -- 1.40661 1.41431 1.41872 1.42608 1.43685 Beta virt. eigenvalues -- 1.44448 1.46184 1.46663 1.46818 1.47555 Beta virt. eigenvalues -- 1.48666 1.50207 1.50519 1.51643 1.52087 Beta virt. eigenvalues -- 1.52942 1.53899 1.54209 1.54883 1.55396 Beta virt. eigenvalues -- 1.56256 1.56743 1.57107 1.57917 1.59130 Beta virt. eigenvalues -- 1.59973 1.60831 1.60969 1.61513 1.62466 Beta virt. eigenvalues -- 1.62923 1.63548 1.64497 1.64699 1.65017 Beta virt. eigenvalues -- 1.67096 1.68616 1.69135 1.69852 1.70284 Beta virt. eigenvalues -- 1.72291 1.72803 1.73211 1.73868 1.74749 Beta virt. eigenvalues -- 1.75692 1.76006 1.76517 1.77856 1.78810 Beta virt. eigenvalues -- 1.79912 1.81016 1.81925 1.82410 1.82773 Beta virt. eigenvalues -- 1.84338 1.84908 1.85903 1.86766 1.87345 Beta virt. eigenvalues -- 1.88654 1.89461 1.90088 1.91402 1.91796 Beta virt. eigenvalues -- 1.93096 1.94463 1.95660 1.97770 1.98385 Beta virt. eigenvalues -- 1.99745 2.00342 2.01935 2.02892 2.03276 Beta virt. eigenvalues -- 2.05391 2.06721 2.07015 2.07406 2.09280 Beta virt. eigenvalues -- 2.10148 2.10884 2.12332 2.12494 2.14280 Beta virt. eigenvalues -- 2.14823 2.15200 2.15832 2.16430 2.19194 Beta virt. eigenvalues -- 2.20070 2.20283 2.20922 2.22503 2.22783 Beta virt. eigenvalues -- 2.23690 2.27041 2.27364 2.29542 2.30430 Beta virt. eigenvalues -- 2.30654 2.31695 2.33214 2.34192 2.35263 Beta virt. eigenvalues -- 2.36197 2.37792 2.39948 2.40728 2.41719 Beta virt. eigenvalues -- 2.43395 2.45075 2.45825 2.49453 2.49599 Beta virt. eigenvalues -- 2.51637 2.52975 2.54371 2.57399 2.57791 Beta virt. eigenvalues -- 2.58884 2.59833 2.61743 2.63118 2.64533 Beta virt. eigenvalues -- 2.67135 2.69036 2.71759 2.72818 2.73939 Beta virt. eigenvalues -- 2.74125 2.76683 2.76893 2.79578 2.80261 Beta virt. eigenvalues -- 2.81268 2.82719 2.85183 2.87394 2.89109 Beta virt. eigenvalues -- 2.89791 2.90808 2.92779 2.95747 2.97428 Beta virt. eigenvalues -- 2.98892 2.99468 3.01780 3.02736 3.05557 Beta virt. eigenvalues -- 3.07150 3.11185 3.11922 3.14270 3.14667 Beta virt. eigenvalues -- 3.17299 3.19237 3.19815 3.21765 3.23242 Beta virt. eigenvalues -- 3.24295 3.26247 3.28102 3.28852 3.30955 Beta virt. eigenvalues -- 3.32163 3.32626 3.34050 3.37173 3.37684 Beta virt. eigenvalues -- 3.40415 3.41401 3.42745 3.43596 3.44722 Beta virt. eigenvalues -- 3.46899 3.48157 3.48537 3.49169 3.50508 Beta virt. eigenvalues -- 3.52036 3.52771 3.54487 3.56077 3.57036 Beta virt. eigenvalues -- 3.59490 3.60148 3.61740 3.62827 3.65330 Beta virt. eigenvalues -- 3.66738 3.67743 3.69036 3.69206 3.72404 Beta virt. eigenvalues -- 3.73086 3.74146 3.74828 3.75494 3.75675 Beta virt. eigenvalues -- 3.76941 3.78308 3.79797 3.81158 3.83152 Beta virt. eigenvalues -- 3.84495 3.85693 3.86301 3.88922 3.89892 Beta virt. eigenvalues -- 3.91735 3.93297 3.94325 3.95369 3.97260 Beta virt. eigenvalues -- 3.98255 3.99533 4.00658 4.02710 4.04494 Beta virt. eigenvalues -- 4.05045 4.05666 4.06658 4.08196 4.09005 Beta virt. eigenvalues -- 4.09702 4.10508 4.12472 4.14072 4.15517 Beta virt. eigenvalues -- 4.16774 4.17117 4.18103 4.21929 4.22775 Beta virt. eigenvalues -- 4.23922 4.24213 4.26150 4.26642 4.28988 Beta virt. eigenvalues -- 4.30227 4.32667 4.33373 4.35170 4.37281 Beta virt. eigenvalues -- 4.39575 4.39653 4.41200 4.43016 4.43894 Beta virt. eigenvalues -- 4.44942 4.47484 4.48645 4.50823 4.51908 Beta virt. eigenvalues -- 4.53143 4.55597 4.56731 4.57289 4.57430 Beta virt. eigenvalues -- 4.58713 4.60469 4.60562 4.63337 4.64139 Beta virt. eigenvalues -- 4.65082 4.69115 4.70175 4.71985 4.72693 Beta virt. eigenvalues -- 4.75775 4.77197 4.77679 4.79982 4.81074 Beta virt. eigenvalues -- 4.83046 4.85843 4.86075 4.88466 4.90671 Beta virt. eigenvalues -- 4.91588 4.93537 4.94305 4.95461 4.96601 Beta virt. eigenvalues -- 4.97924 5.00071 5.03653 5.03897 5.04707 Beta virt. eigenvalues -- 5.04922 5.06633 5.08819 5.11195 5.12284 Beta virt. eigenvalues -- 5.14029 5.14313 5.17626 5.18070 5.20103 Beta virt. eigenvalues -- 5.21217 5.23424 5.24498 5.25454 5.26134 Beta virt. eigenvalues -- 5.28477 5.32284 5.33556 5.35605 5.39423 Beta virt. eigenvalues -- 5.40493 5.41950 5.44063 5.47181 5.47991 Beta virt. eigenvalues -- 5.48708 5.54176 5.56584 5.59652 5.61267 Beta virt. eigenvalues -- 5.62689 5.67578 5.71260 5.77325 5.79731 Beta virt. eigenvalues -- 5.84381 5.85076 5.89306 5.91065 5.92384 Beta virt. eigenvalues -- 5.95738 5.97310 5.99892 6.03368 6.09994 Beta virt. eigenvalues -- 6.12068 6.15689 6.28036 6.29470 6.33632 Beta virt. eigenvalues -- 6.40525 6.42921 6.44769 6.47474 6.50417 Beta virt. eigenvalues -- 6.50701 6.52314 6.54095 6.54932 6.56978 Beta virt. eigenvalues -- 6.57575 6.58226 6.63265 6.64756 6.70111 Beta virt. eigenvalues -- 6.71398 6.74247 6.75156 6.80564 6.82068 Beta virt. eigenvalues -- 6.84602 6.88745 6.90894 6.91732 6.94493 Beta virt. eigenvalues -- 6.95866 6.98059 7.00423 7.01244 7.02110 Beta virt. eigenvalues -- 7.04524 7.06413 7.07153 7.11763 7.12866 Beta virt. eigenvalues -- 7.16841 7.27945 7.29132 7.32051 7.40349 Beta virt. eigenvalues -- 7.42105 7.43151 7.56295 7.61988 7.69073 Beta virt. eigenvalues -- 7.72502 7.77553 7.80169 8.12213 8.18286 Beta virt. eigenvalues -- 8.32040 8.38064 14.73565 15.01150 15.22074 Beta virt. eigenvalues -- 15.68307 16.12199 16.77524 17.61934 17.95549 Beta virt. eigenvalues -- 19.26704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409127 0.314435 -0.013072 -0.025129 0.014746 -0.011987 2 C 0.314435 6.128702 0.408028 0.466559 -0.145104 -0.083672 3 H -0.013072 0.408028 0.384567 0.008582 -0.001535 -0.000344 4 H -0.025129 0.466559 0.008582 0.406900 -0.030674 -0.022413 5 C 0.014746 -0.145104 -0.001535 -0.030674 5.756968 0.282217 6 H -0.011987 -0.083672 -0.000344 -0.022413 0.282217 0.594430 7 C 0.015689 -0.017332 -0.048981 -0.037866 -0.107044 -0.035066 8 H 0.009878 0.014985 0.002315 -0.003679 -0.035964 -0.034341 9 C -0.006615 -0.042505 -0.014562 0.000070 -0.021913 -0.038987 10 H -0.000038 -0.045946 -0.004726 -0.002793 0.015042 -0.005122 11 C -0.000342 -0.009157 0.001002 -0.000278 -0.041206 -0.003034 12 H -0.000559 0.001832 -0.000022 0.000170 0.000706 0.000538 13 H -0.000520 -0.000231 0.000436 0.000136 0.002294 -0.000214 14 H 0.000233 0.000581 0.000192 -0.000059 -0.001497 -0.000212 15 O -0.005206 0.047629 0.000482 0.013629 0.023440 -0.112638 16 O 0.000001 -0.019040 -0.002560 -0.003016 -0.038034 -0.003492 17 H 0.000373 0.002914 0.000357 -0.000591 -0.012312 0.006120 18 O -0.004351 0.019829 0.016931 0.008237 0.109636 0.009859 19 O 0.000434 -0.010735 -0.000810 -0.001959 -0.031998 0.001927 20 H 0.000117 0.016917 0.003285 0.000830 -0.012275 0.000932 7 8 9 10 11 12 1 H 0.015689 0.009878 -0.006615 -0.000038 -0.000342 -0.000559 2 C -0.017332 0.014985 -0.042505 -0.045946 -0.009157 0.001832 3 H -0.048981 0.002315 -0.014562 -0.004726 0.001002 -0.000022 4 H -0.037866 -0.003679 0.000070 -0.002793 -0.000278 0.000170 5 C -0.107044 -0.035964 -0.021913 0.015042 -0.041206 0.000706 6 H -0.035066 -0.034341 -0.038987 -0.005122 -0.003034 0.000538 7 C 5.814086 0.441157 -0.878940 0.013048 0.054983 -0.032080 8 H 0.441157 0.884681 -0.474798 0.018856 0.023407 -0.015992 9 C -0.878940 -0.474798 8.204879 0.151239 -0.132137 0.012886 10 H 0.013048 0.018856 0.151239 0.538427 -0.055193 -0.022130 11 C 0.054983 0.023407 -0.132137 -0.055193 6.004071 0.414062 12 H -0.032080 -0.015992 0.012886 -0.022130 0.414062 0.389301 13 H -0.006943 -0.001352 0.014093 0.000631 0.373001 -0.009129 14 H 0.007009 -0.006004 -0.021443 -0.010161 0.391000 0.009296 15 O -0.039515 0.009471 -0.013442 0.002243 0.002976 -0.000349 16 O 0.026173 -0.035022 0.006136 -0.000850 -0.000888 0.000242 17 H 0.021889 -0.011402 -0.003827 -0.000672 0.000510 0.000113 18 O -0.174815 -0.096080 0.031226 -0.007444 -0.000289 0.003122 19 O -0.042652 0.017313 -0.014494 0.000750 0.006226 -0.000092 20 H -0.035528 -0.001098 0.006706 -0.000058 -0.002515 0.000032 13 14 15 16 17 18 1 H -0.000520 0.000233 -0.005206 0.000001 0.000373 -0.004351 2 C -0.000231 0.000581 0.047629 -0.019040 0.002914 0.019829 3 H 0.000436 0.000192 0.000482 -0.002560 0.000357 0.016931 4 H 0.000136 -0.000059 0.013629 -0.003016 -0.000591 0.008237 5 C 0.002294 -0.001497 0.023440 -0.038034 -0.012312 0.109636 6 H -0.000214 -0.000212 -0.112638 -0.003492 0.006120 0.009859 7 C -0.006943 0.007009 -0.039515 0.026173 0.021889 -0.174815 8 H -0.001352 -0.006004 0.009471 -0.035022 -0.011402 -0.096080 9 C 0.014093 -0.021443 -0.013442 0.006136 -0.003827 0.031226 10 H 0.000631 -0.010161 0.002243 -0.000850 -0.000672 -0.007444 11 C 0.373001 0.391000 0.002976 -0.000888 0.000510 -0.000289 12 H -0.009129 0.009296 -0.000349 0.000242 0.000113 0.003122 13 H 0.341836 0.004938 -0.000168 0.001125 0.000239 -0.004033 14 H 0.004938 0.341154 0.000326 0.000058 -0.000025 0.006911 15 O -0.000168 0.000326 8.718090 -0.181505 0.026238 -0.021093 16 O 0.001125 0.000058 -0.181505 8.525677 0.167366 0.002201 17 H 0.000239 -0.000025 0.026238 0.167366 0.512560 -0.002675 18 O -0.004033 0.006911 -0.021093 0.002201 -0.002675 8.729101 19 O 0.000155 -0.002366 -0.008386 -0.010179 -0.000084 -0.168232 20 H -0.000409 -0.000292 0.008222 0.005271 -0.004218 0.036537 19 20 1 H 0.000434 0.000117 2 C -0.010735 0.016917 3 H -0.000810 0.003285 4 H -0.001959 0.000830 5 C -0.031998 -0.012275 6 H 0.001927 0.000932 7 C -0.042652 -0.035528 8 H 0.017313 -0.001098 9 C -0.014494 0.006706 10 H 0.000750 -0.000058 11 C 0.006226 -0.002515 12 H -0.000092 0.000032 13 H 0.000155 -0.000409 14 H -0.002366 -0.000292 15 O -0.008386 0.008222 16 O -0.010179 0.005271 17 H -0.000084 -0.004218 18 O -0.168232 0.036537 19 O 8.463466 0.196529 20 H 0.196529 0.540591 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002397 0.004188 0.001491 0.000179 -0.002627 -0.001878 2 C 0.004188 0.014792 -0.003317 0.003136 -0.003080 -0.013424 3 H 0.001491 -0.003317 -0.005561 0.001669 0.001508 -0.002166 4 H 0.000179 0.003136 0.001669 0.000376 -0.002397 -0.001941 5 C -0.002627 -0.003080 0.001508 -0.002397 0.010185 -0.007815 6 H -0.001878 -0.013424 -0.002166 -0.001941 -0.007815 0.013920 7 C -0.004702 -0.001975 -0.000151 -0.003313 0.005788 0.030512 8 H 0.000464 0.000058 -0.000341 0.000021 -0.002635 0.000667 9 C -0.000041 -0.004207 0.003972 0.001266 0.010741 -0.015264 10 H -0.000306 0.000421 -0.000069 -0.000039 -0.000411 0.000877 11 C 0.000122 -0.000439 -0.000464 -0.000030 -0.003189 0.000394 12 H 0.000033 -0.000044 -0.000079 -0.000008 0.000032 0.000355 13 H 0.000018 -0.000206 0.000033 -0.000001 -0.000449 -0.000281 14 H -0.000017 0.000070 0.000156 -0.000005 -0.000415 -0.000215 15 O 0.000193 0.002697 0.000470 0.000790 0.000868 -0.001950 16 O 0.000053 0.000468 0.000131 0.000107 0.000057 -0.001895 17 H 0.000015 -0.000033 0.000030 -0.000061 0.000327 0.000608 18 O 0.000645 0.002218 -0.000321 0.000609 0.007918 -0.005340 19 O -0.000150 -0.001037 -0.000102 -0.000161 -0.002592 0.001907 20 H -0.000056 -0.000273 -0.000058 -0.000060 0.000531 0.000256 7 8 9 10 11 12 1 H -0.004702 0.000464 -0.000041 -0.000306 0.000122 0.000033 2 C -0.001975 0.000058 -0.004207 0.000421 -0.000439 -0.000044 3 H -0.000151 -0.000341 0.003972 -0.000069 -0.000464 -0.000079 4 H -0.003313 0.000021 0.001266 -0.000039 -0.000030 -0.000008 5 C 0.005788 -0.002635 0.010741 -0.000411 -0.003189 0.000032 6 H 0.030512 0.000667 -0.015264 0.000877 0.000394 0.000355 7 C 0.005315 0.025290 -0.093007 0.020968 0.013763 0.002527 8 H 0.025290 0.043764 -0.032608 -0.000251 0.001887 0.000016 9 C -0.093007 -0.032608 1.332014 -0.060705 -0.063685 -0.002636 10 H 0.020968 -0.000251 -0.060705 -0.082271 0.008500 0.001084 11 C 0.013763 0.001887 -0.063685 0.008500 -0.050323 0.006354 12 H 0.002527 0.000016 -0.002636 0.001084 0.006354 0.011746 13 H 0.001631 0.001058 -0.010200 -0.000305 0.004863 0.002051 14 H 0.001355 0.000073 -0.010102 0.000111 0.019542 -0.004214 15 O -0.007538 -0.001291 0.001983 -0.000112 0.000217 -0.000023 16 O -0.001571 -0.002103 0.002020 0.000082 -0.000226 -0.000036 17 H 0.000716 0.000674 -0.001174 0.000013 0.000158 -0.000002 18 O -0.041624 -0.017543 0.001862 -0.001572 0.001991 -0.000253 19 O 0.013304 0.004470 -0.002781 0.000316 0.000235 0.000093 20 H -0.000174 -0.000093 0.000161 0.000044 -0.000035 0.000017 13 14 15 16 17 18 1 H 0.000018 -0.000017 0.000193 0.000053 0.000015 0.000645 2 C -0.000206 0.000070 0.002697 0.000468 -0.000033 0.002218 3 H 0.000033 0.000156 0.000470 0.000131 0.000030 -0.000321 4 H -0.000001 -0.000005 0.000790 0.000107 -0.000061 0.000609 5 C -0.000449 -0.000415 0.000868 0.000057 0.000327 0.007918 6 H -0.000281 -0.000215 -0.001950 -0.001895 0.000608 -0.005340 7 C 0.001631 0.001355 -0.007538 -0.001571 0.000716 -0.041624 8 H 0.001058 0.000073 -0.001291 -0.002103 0.000674 -0.017543 9 C -0.010200 -0.010102 0.001983 0.002020 -0.001174 0.001862 10 H -0.000305 0.000111 -0.000112 0.000082 0.000013 -0.001572 11 C 0.004863 0.019542 0.000217 -0.000226 0.000158 0.001991 12 H 0.002051 -0.004214 -0.000023 -0.000036 -0.000002 -0.000253 13 H -0.002913 0.001956 0.000032 0.000019 -0.000003 0.000796 14 H 0.001956 0.039013 0.000054 0.000024 0.000004 0.000056 15 O 0.000032 0.000054 0.003118 0.000499 -0.000351 0.002968 16 O 0.000019 0.000024 0.000499 0.001450 -0.000028 0.001415 17 H -0.000003 0.000004 -0.000351 -0.000028 -0.000304 -0.000702 18 O 0.000796 0.000056 0.002968 0.001415 -0.000702 0.091587 19 O -0.000346 -0.000309 -0.001576 -0.000714 0.000086 -0.013551 20 H -0.000009 -0.000044 -0.000143 -0.000079 0.000080 -0.000434 19 20 1 H -0.000150 -0.000056 2 C -0.001037 -0.000273 3 H -0.000102 -0.000058 4 H -0.000161 -0.000060 5 C -0.002592 0.000531 6 H 0.001907 0.000256 7 C 0.013304 -0.000174 8 H 0.004470 -0.000093 9 C -0.002781 0.000161 10 H 0.000316 0.000044 11 C 0.000235 -0.000035 12 H 0.000093 0.000017 13 H -0.000346 -0.000009 14 H -0.000309 -0.000044 15 O -0.001576 -0.000143 16 O -0.000714 -0.000079 17 H 0.000086 0.000080 18 O -0.013551 -0.000434 19 O 0.029154 0.001504 20 H 0.001504 -0.001084 Mulliken charges and spin densities: 1 2 1 H 0.302787 0.000023 2 C -1.048688 0.000014 3 H 0.260436 -0.003169 4 H 0.223346 0.000138 5 C 0.274508 0.012347 6 H 0.455500 -0.002673 7 C 1.062729 -0.032887 8 H 0.293668 0.021578 9 C -0.763570 1.057610 10 H 0.414895 -0.113626 11 C -1.026200 -0.060364 12 H 0.248053 0.017013 13 H 0.284115 -0.002255 14 H 0.280363 0.047095 15 O -0.470444 0.000906 16 O -0.439661 -0.000328 17 H 0.297127 0.000052 18 O -0.494580 0.030727 19 O -0.394811 0.027750 20 H 0.240425 0.000050 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262118 -0.002994 5 C 0.730008 0.009674 7 C 1.356397 -0.011309 9 C -0.348675 0.943984 11 C -0.213668 0.001489 15 O -0.470444 0.000906 16 O -0.142534 -0.000277 18 O -0.494580 0.030727 19 O -0.154386 0.027801 Electronic spatial extent (au): = 1354.2539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7933 Y= 1.2933 Z= 0.1483 Tot= 2.2160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1785 YY= -52.9244 ZZ= -56.0735 XY= 2.5430 XZ= -5.3717 YZ= 1.6235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1197 YY= 2.1344 ZZ= -1.0147 XY= 2.5430 XZ= -5.3717 YZ= 1.6235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3058 YYY= -3.9582 ZZZ= 7.3676 XYY= -11.6984 XXY= -7.1230 XXZ= 9.0978 XZZ= -6.6176 YZZ= -5.2482 YYZ= -3.5585 XYZ= 4.0398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -987.1996 YYYY= -490.7139 ZZZZ= -256.8761 XXXY= 13.9878 XXXZ= -15.2279 YYYX= 15.7104 YYYZ= 7.4102 ZZZX= -3.0419 ZZZY= -9.4083 XXYY= -225.4496 XXZZ= -210.5249 YYZZ= -121.3793 XXYZ= -9.2801 YYXZ= 2.1398 ZZXY= 3.8778 N-N= 5.062566156689D+02 E-N=-2.179514373768D+03 KE= 4.946534406288D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.09758 0.03482 0.03255 2 C(13) 0.00011 0.12822 0.04575 0.04277 3 H(1) 0.00014 0.63107 0.22518 0.21050 4 H(1) 0.00016 0.72456 0.25854 0.24169 5 C(13) 0.00298 3.34740 1.19444 1.11657 6 H(1) 0.00058 2.57423 0.91855 0.85867 7 C(13) -0.01528 -17.18033 -6.13037 -5.73074 8 H(1) 0.00897 40.11342 14.31346 13.38040 9 C(13) 0.03513 39.48729 14.09005 13.17154 10 H(1) -0.01286 -57.49713 -20.51641 -19.17898 11 C(13) -0.02628 -29.54611 -10.54279 -9.85552 12 H(1) 0.00880 39.31325 14.02794 13.11349 13 H(1) 0.00577 25.79983 9.20602 8.60590 14 H(1) 0.02917 130.40130 46.53043 43.49719 15 O(17) 0.00001 -0.00863 -0.00308 -0.00288 16 O(17) 0.00078 -0.47231 -0.16853 -0.15755 17 H(1) -0.00001 -0.06376 -0.02275 -0.02127 18 O(17) 0.12846 -77.87219 -27.78673 -25.97537 19 O(17) 0.00229 -1.38717 -0.49498 -0.46271 20 H(1) -0.00022 -1.00531 -0.35872 -0.33534 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000324 0.002872 -0.002548 2 Atom 0.003557 -0.001395 -0.002162 3 Atom 0.002184 -0.002306 0.000122 4 Atom 0.001909 -0.000532 -0.001376 5 Atom 0.011451 -0.008333 -0.003118 6 Atom 0.008709 -0.004491 -0.004218 7 Atom 0.011715 0.001005 -0.012720 8 Atom 0.003827 0.001063 -0.004889 9 Atom -0.531170 -0.436665 0.967835 10 Atom -0.069525 0.063568 0.005957 11 Atom -0.001242 -0.006410 0.007652 12 Atom 0.014944 -0.008241 -0.006703 13 Atom -0.002370 0.007543 -0.005172 14 Atom 0.005682 -0.002232 -0.003449 15 Atom 0.004653 -0.002186 -0.002467 16 Atom 0.006309 -0.003092 -0.003217 17 Atom 0.002457 -0.000824 -0.001634 18 Atom -0.108400 -0.073362 0.181762 19 Atom -0.002607 0.055640 -0.053033 20 Atom 0.002768 -0.000234 -0.002534 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006407 -0.002819 0.003425 2 Atom -0.004964 -0.002730 0.001126 3 Atom -0.002446 -0.004334 0.001711 4 Atom -0.002226 -0.001238 0.000703 5 Atom -0.003046 -0.001925 0.000231 6 Atom -0.004429 0.003860 -0.002382 7 Atom 0.007538 0.003079 -0.000331 8 Atom 0.013724 0.005722 0.003815 9 Atom -0.042756 0.160577 -0.403236 10 Atom 0.014086 0.012135 0.018958 11 Atom -0.012257 0.000715 -0.008407 12 Atom -0.001760 -0.006511 0.001569 13 Atom -0.008969 -0.005208 0.006516 14 Atom -0.011314 0.005927 -0.004315 15 Atom 0.005852 -0.005535 -0.003424 16 Atom 0.001766 0.002293 0.000197 17 Atom 0.002325 0.001105 0.000062 18 Atom -0.015444 0.013060 -0.040209 19 Atom 0.075552 -0.024231 -0.026050 20 Atom 0.001282 -0.004851 0.000583 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.849 -1.017 -0.950 0.8026 0.5901 0.0867 1 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 0.1397 -0.3274 0.9345 Bcc 0.0095 5.073 1.810 1.692 -0.5799 0.7380 0.3452 Baa -0.0046 -0.618 -0.220 -0.206 0.5650 0.7786 0.2730 2 C(13) Bbb -0.0029 -0.390 -0.139 -0.130 0.0903 -0.3872 0.9176 Bcc 0.0075 1.007 0.359 0.336 0.8201 -0.4938 -0.2891 Baa -0.0035 -1.850 -0.660 -0.617 0.6117 0.6710 0.4190 3 H(1) Bbb -0.0031 -1.674 -0.597 -0.558 0.2586 -0.6702 0.6957 Bcc 0.0066 3.524 1.257 1.175 0.7476 -0.3172 -0.5835 Baa -0.0019 -0.992 -0.354 -0.331 0.5559 0.7785 0.2916 4 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.0703 -0.3935 0.9166 Bcc 0.0036 1.938 0.691 0.646 0.8283 -0.4890 -0.2735 Baa -0.0088 -1.180 -0.421 -0.394 0.1498 0.9887 0.0106 5 C(13) Bbb -0.0034 -0.451 -0.161 -0.151 0.1229 -0.0293 0.9920 Bcc 0.0122 1.631 0.582 0.544 0.9811 -0.1473 -0.1259 Baa -0.0068 -3.617 -1.291 -1.206 0.0675 0.7792 0.6231 6 H(1) Bbb -0.0045 -2.414 -0.861 -0.805 -0.3984 -0.5515 0.7329 Bcc 0.0113 6.031 2.152 2.012 0.9147 -0.2977 0.2732 Baa -0.0132 -1.776 -0.634 -0.592 -0.1526 0.1037 0.9828 7 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 -0.4324 0.8873 -0.1607 Bcc 0.0158 2.126 0.759 0.709 0.8887 0.4495 0.0906 Baa -0.0116 -6.164 -2.199 -2.056 -0.6926 0.6937 0.1976 8 H(1) Bbb -0.0067 -3.569 -1.274 -1.191 -0.0703 -0.3375 0.9387 Bcc 0.0182 9.733 3.473 3.247 0.7179 0.6362 0.2825 Baa -0.5482 -73.560 -26.248 -24.537 0.9947 0.0106 -0.1025 9 C(13) Bbb -0.5442 -73.027 -26.058 -24.359 0.0161 0.9665 0.2560 Bcc 1.0924 146.587 52.306 48.896 0.1018 -0.2563 0.9612 Baa -0.0724 -38.603 -13.775 -12.877 0.9876 -0.0838 -0.1327 10 H(1) Bbb 0.0010 0.559 0.199 0.186 0.1008 -0.3094 0.9456 Bcc 0.0713 38.045 13.575 12.690 0.1203 0.9472 0.2972 Baa -0.0179 -2.399 -0.856 -0.800 0.5686 0.7859 0.2429 11 C(13) Bbb 0.0033 0.436 0.156 0.146 0.6863 -0.2906 -0.6667 Bcc 0.0146 1.962 0.700 0.655 0.4534 -0.5458 0.7046 Baa -0.0095 -5.070 -1.809 -1.691 0.1398 -0.6891 0.7110 12 H(1) Bbb -0.0074 -3.962 -1.414 -1.322 0.2456 0.7198 0.6493 Bcc 0.0169 9.033 3.223 3.013 0.9592 -0.0839 -0.2698 Baa -0.0092 -4.898 -1.748 -1.634 0.6499 0.0531 0.7582 13 H(1) Bbb -0.0069 -3.669 -1.309 -1.224 0.5820 0.6067 -0.5414 Bcc 0.0161 8.567 3.057 2.858 -0.4888 0.7931 0.3634 Baa -0.0103 -5.476 -1.954 -1.827 0.5738 0.8188 0.0194 14 H(1) Bbb -0.0062 -3.283 -1.171 -1.095 -0.2940 0.1838 0.9380 Bcc 0.0164 8.759 3.125 2.922 0.7644 -0.5439 0.3462 Baa -0.0058 0.417 0.149 0.139 -0.0625 0.7422 0.6672 15 O(17) Bbb -0.0054 0.388 0.139 0.130 0.6232 -0.4931 0.6070 Bcc 0.0111 -0.805 -0.287 -0.269 0.7795 0.4538 -0.4318 Baa -0.0038 0.277 0.099 0.092 -0.2685 0.4100 0.8717 16 O(17) Bbb -0.0033 0.239 0.085 0.080 -0.0597 0.8961 -0.4398 Bcc 0.0071 -0.516 -0.184 -0.172 0.9614 0.1701 0.2162 Baa -0.0024 -1.271 -0.454 -0.424 -0.4516 0.6490 0.6122 17 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.1511 -0.6207 0.7694 Bcc 0.0038 2.054 0.733 0.685 0.8793 0.4400 0.1822 Baa -0.1143 8.267 2.950 2.758 0.9329 0.3600 0.0077 18 O(17) Bbb -0.0745 5.390 1.923 1.798 -0.3564 0.9201 0.1625 Bcc 0.1887 -13.657 -4.873 -4.555 0.0514 -0.1544 0.9867 Baa -0.0634 4.585 1.636 1.529 0.5105 -0.1383 0.8487 19 O(17) Bbb -0.0515 3.727 1.330 1.243 0.6534 -0.5792 -0.4874 Bcc 0.1149 -8.312 -2.966 -2.773 0.5590 0.8033 -0.2053 Baa -0.0057 -3.020 -1.078 -1.007 0.5115 -0.2104 0.8331 20 H(1) Bbb -0.0001 -0.051 -0.018 -0.017 -0.0094 0.9681 0.2503 Bcc 0.0058 3.071 1.096 1.024 0.8592 0.1358 -0.4933 --------------------------------------------------------------------------------- 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 -0.002721861 -0.002868499 0.000023254 2 6 0.000655347 -0.000683239 -0.000912241 3 1 -0.000098015 0.000909594 -0.003538527 4 1 0.003342505 -0.002323177 -0.000210112 5 6 -0.004514446 -0.002814843 0.001595646 6 1 0.000569589 -0.001488282 0.003020470 7 6 0.000106103 -0.003058115 0.005546160 8 1 -0.000039554 0.002322849 0.001848191 9 6 -0.000291762 -0.000867487 0.000528623 10 1 -0.000660781 -0.003250497 -0.001240601 11 6 -0.000456274 -0.000099770 0.000111897 12 1 -0.003318543 -0.002013768 0.001798136 13 1 0.000127323 0.003226931 0.002334306 14 1 -0.002173148 0.001814074 -0.003218425 15 8 0.005684669 -0.006274418 -0.013086373 16 8 0.006437994 0.001950708 0.017263841 17 1 -0.003913000 0.009650109 -0.004369972 18 8 -0.012225614 -0.007433135 -0.007962871 19 8 0.005012254 0.017241475 0.007089243 20 1 0.008477210 -0.003940510 -0.006620643 ------------------------------------------------------------------- Cartesian Forces: Max 0.017263841 RMS 0.005308776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018912003 RMS 0.004063185 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00383 0.00406 0.00608 0.00885 Eigenvalues --- 0.00885 0.00905 0.00933 0.01153 0.03949 Eigenvalues --- 0.04554 0.04812 0.05123 0.05553 0.05728 Eigenvalues --- 0.07134 0.07277 0.07762 0.08539 0.15764 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16851 0.18235 Eigenvalues --- 0.19544 0.19788 0.22038 0.25000 0.25000 Eigenvalues --- 0.28326 0.29680 0.33339 0.33340 0.33341 Eigenvalues --- 0.33784 0.33965 0.34004 0.34021 0.34302 Eigenvalues --- 0.34318 0.34328 0.35240 0.35866 0.37031 Eigenvalues --- 0.37991 0.39490 0.51197 0.52097 RFO step: Lambda=-4.32175326D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05038827 RMS(Int)= 0.00434643 Iteration 2 RMS(Cart)= 0.00417014 RMS(Int)= 0.00002103 Iteration 3 RMS(Cart)= 0.00002926 RMS(Int)= 0.00001114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06780 -0.00392 0.00000 -0.01127 -0.01127 2.05653 R2 2.06823 -0.00357 0.00000 -0.01029 -0.01029 2.05794 R3 2.06796 -0.00405 0.00000 -0.01165 -0.01165 2.05631 R4 2.88606 -0.00679 0.00000 -0.02255 -0.02255 2.86350 R5 2.07697 -0.00336 0.00000 -0.00981 -0.00981 2.06716 R6 2.91431 -0.00669 0.00000 -0.02326 -0.02326 2.89105 R7 2.72252 -0.00973 0.00000 -0.02438 -0.02438 2.69814 R8 2.07390 -0.00291 0.00000 -0.00845 -0.00845 2.06545 R9 2.81760 -0.00664 0.00000 -0.01966 -0.01966 2.79794 R10 2.75800 -0.00950 0.00000 -0.02535 -0.02535 2.73265 R11 2.05287 -0.00352 0.00000 -0.00988 -0.00988 2.04299 R12 2.81758 -0.00655 0.00000 -0.01940 -0.01940 2.79818 R13 2.07294 -0.00426 0.00000 -0.01235 -0.01235 2.06059 R14 2.07323 -0.00393 0.00000 -0.01142 -0.01142 2.06181 R15 2.08457 -0.00423 0.00000 -0.01251 -0.01251 2.07205 R16 2.74379 -0.01751 0.00000 -0.04557 -0.04557 2.69822 R17 1.85376 -0.01128 0.00000 -0.02185 -0.02185 1.83191 R18 2.77591 -0.01891 0.00000 -0.05210 -0.05210 2.72381 R19 1.84506 -0.01141 0.00000 -0.02173 -0.02173 1.82334 A1 1.89359 0.00060 0.00000 0.00262 0.00261 1.89620 A2 1.88387 0.00052 0.00000 0.00402 0.00402 1.88788 A3 1.93274 -0.00048 0.00000 -0.00306 -0.00307 1.92968 A4 1.89963 0.00066 0.00000 0.00422 0.00422 1.90385 A5 1.93992 -0.00087 0.00000 -0.00573 -0.00574 1.93418 A6 1.91289 -0.00036 0.00000 -0.00164 -0.00164 1.91125 A7 1.93122 0.00070 0.00000 0.00241 0.00236 1.93358 A8 2.00637 -0.00199 0.00000 -0.01208 -0.01209 1.99427 A9 1.80852 0.00052 0.00000 0.00250 0.00251 1.81103 A10 1.88580 0.00021 0.00000 -0.00169 -0.00172 1.88408 A11 1.88693 -0.00016 0.00000 0.00561 0.00560 1.89253 A12 1.94167 0.00082 0.00000 0.00452 0.00452 1.94619 A13 1.90606 0.00047 0.00000 0.00365 0.00364 1.90969 A14 1.99925 -0.00195 0.00000 -0.01300 -0.01302 1.98623 A15 1.95175 0.00050 0.00000 0.00078 0.00073 1.95248 A16 1.90417 0.00057 0.00000 0.00272 0.00273 1.90689 A17 1.85545 0.00006 0.00000 0.00803 0.00802 1.86347 A18 1.84090 0.00049 0.00000 -0.00076 -0.00079 1.84011 A19 2.08284 0.00049 0.00000 0.00166 0.00166 2.08450 A20 2.11485 -0.00156 0.00000 -0.00697 -0.00697 2.10788 A21 2.07107 0.00104 0.00000 0.00505 0.00505 2.07612 A22 1.94474 -0.00025 0.00000 -0.00117 -0.00118 1.94356 A23 1.95055 -0.00065 0.00000 -0.00411 -0.00412 1.94642 A24 1.94299 -0.00082 0.00000 -0.00524 -0.00525 1.93774 A25 1.89608 0.00057 0.00000 0.00388 0.00388 1.89995 A26 1.86510 0.00062 0.00000 0.00407 0.00406 1.86917 A27 1.86022 0.00066 0.00000 0.00329 0.00328 1.86350 A28 1.90528 -0.00235 0.00000 -0.00923 -0.00923 1.89606 A29 1.74990 -0.00088 0.00000 -0.00537 -0.00537 1.74453 A30 1.90400 -0.00239 0.00000 -0.00941 -0.00941 1.89459 A31 1.74915 -0.00095 0.00000 -0.00575 -0.00575 1.74339 D1 -0.93885 0.00025 0.00000 0.00391 0.00392 -0.93493 D2 1.20308 -0.00040 0.00000 -0.00546 -0.00546 1.19763 D3 -2.95766 -0.00015 0.00000 -0.00501 -0.00501 -2.96267 D4 -3.04502 0.00041 0.00000 0.00650 0.00650 -3.03852 D5 -0.90309 -0.00024 0.00000 -0.00287 -0.00288 -0.90597 D6 1.21935 0.00000 0.00000 -0.00243 -0.00243 1.21692 D7 1.13762 0.00038 0.00000 0.00596 0.00596 1.14358 D8 -3.00363 -0.00027 0.00000 -0.00341 -0.00341 -3.00705 D9 -0.88119 -0.00003 0.00000 -0.00296 -0.00297 -0.88416 D10 3.11253 0.00036 0.00000 0.00157 0.00156 3.11410 D11 -1.02931 0.00009 0.00000 -0.00127 -0.00129 -1.03060 D12 1.06386 -0.00031 0.00000 -0.01110 -0.01111 1.05275 D13 -1.00455 0.00003 0.00000 -0.00516 -0.00515 -1.00969 D14 1.13680 -0.00024 0.00000 -0.00800 -0.00800 1.12880 D15 -3.05322 -0.00063 0.00000 -0.01784 -0.01782 -3.07104 D16 1.06412 0.00044 0.00000 0.00326 0.00327 1.06739 D17 -3.07772 0.00017 0.00000 0.00042 0.00042 -3.07730 D18 -0.98455 -0.00023 0.00000 -0.00941 -0.00941 -0.99396 D19 3.04333 0.00094 0.00000 0.01051 0.01051 3.05384 D20 0.99335 -0.00004 0.00000 0.00404 0.00405 0.99740 D21 -1.07464 -0.00067 0.00000 0.00000 -0.00001 -1.07464 D22 0.43063 -0.00006 0.00000 -0.00812 -0.00811 0.42252 D23 -2.89508 -0.00007 0.00000 -0.00921 -0.00919 -2.90427 D24 2.57300 -0.00039 0.00000 -0.01044 -0.01044 2.56255 D25 -0.75271 -0.00039 0.00000 -0.01153 -0.01153 -0.76424 D26 -1.72324 0.00019 0.00000 -0.00033 -0.00034 -1.72358 D27 1.23424 0.00018 0.00000 -0.00142 -0.00143 1.23281 D28 1.34436 0.00145 0.00000 0.05080 0.05081 1.39518 D29 -0.73449 0.00057 0.00000 0.04095 0.04094 -0.69355 D30 -2.75508 -0.00033 0.00000 0.03460 0.03459 -2.72050 D31 2.67288 0.00007 0.00000 0.00302 0.00302 2.67590 D32 0.54790 -0.00003 0.00000 0.00178 0.00179 0.54968 D33 -1.53005 0.00013 0.00000 0.00388 0.00388 -1.52617 D34 -0.65161 0.00001 0.00000 0.00160 0.00160 -0.65001 D35 -2.77660 -0.00008 0.00000 0.00036 0.00036 -2.77623 D36 1.42864 0.00008 0.00000 0.00246 0.00246 1.43110 D37 1.61232 -0.00057 0.00000 -0.05515 -0.05515 1.55717 D38 -1.75504 0.00157 0.00000 0.19287 0.19287 -1.56217 Item Value Threshold Converged? Maximum Force 0.018912 0.000450 NO RMS Force 0.004063 0.000300 NO Maximum Displacement 0.339388 0.001800 NO RMS Displacement 0.051329 0.001200 NO Predicted change in Energy=-2.285915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.162957 2.666368 0.700205 2 6 0 -0.666620 1.971657 0.816417 3 1 0 -0.586237 1.493408 1.791490 4 1 0 -1.593580 2.540028 0.774286 5 6 0 -0.655406 0.939044 -0.292511 6 1 0 -0.630863 1.422896 -1.273270 7 6 0 0.513603 -0.045398 -0.223052 8 1 0 0.429111 -0.767968 -1.038760 9 6 0 1.844040 0.601826 -0.279886 10 1 0 1.946656 1.633212 0.027525 11 6 0 3.065804 -0.198072 -0.524890 12 1 0 3.847223 0.403037 -0.990790 13 1 0 2.858728 -1.060811 -1.159884 14 1 0 3.475819 -0.587737 0.414431 15 8 0 -1.910055 0.272816 -0.149023 16 8 0 -2.060657 -0.653219 -1.225356 17 1 0 -1.646658 -1.436425 -0.831735 18 8 0 0.506870 -0.803588 1.008281 19 8 0 -0.452158 -1.872356 0.883516 20 1 0 -1.242734 -1.424301 1.207873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088268 0.000000 3 H 1.768623 1.089014 0.000000 4 H 1.762632 1.088152 1.773374 0.000000 5 C 2.153799 1.515301 2.157583 2.140415 0.000000 6 H 2.463935 2.160835 3.065896 2.523350 1.093894 7 C 2.886006 2.557721 2.763323 3.481283 1.529880 8 H 3.858692 3.485378 3.762323 4.280334 2.155680 9 C 2.837067 3.062962 3.315382 4.084744 2.522123 10 H 2.168292 2.750656 3.089767 3.730045 2.712014 11 C 4.258215 4.520821 4.643719 5.558319 3.898004 12 H 4.642838 5.108948 5.346546 6.106108 4.587871 13 H 4.961751 5.052694 5.205999 6.044014 4.135323 14 H 4.652518 4.885888 4.767364 5.967514 4.460701 15 O 3.278362 2.316088 2.647250 2.468381 1.427793 16 O 4.435302 3.605850 3.985384 3.796519 2.319533 17 H 4.738613 3.910487 4.073049 4.288858 2.629867 18 O 3.500540 3.019251 2.661671 3.955554 2.465707 19 O 4.583883 3.850576 3.488662 4.558937 3.054230 20 H 4.355142 3.466652 3.047068 4.003373 2.860333 6 7 8 9 10 6 H 0.000000 7 C 2.137439 0.000000 8 H 2.445082 1.092989 0.000000 9 C 2.790360 1.480605 2.110509 0.000000 10 H 2.894806 2.221298 3.034069 1.081106 0.000000 11 C 4.105235 2.574519 2.746087 1.480733 2.216136 12 H 4.601429 3.450150 3.613452 2.134864 2.482429 13 H 4.284729 2.721825 2.450197 2.137370 3.082138 14 H 4.873994 3.078189 3.380337 2.135379 2.724088 15 O 2.054981 2.445579 2.710455 3.770756 4.093417 16 O 2.521282 2.828581 2.499387 4.209003 4.780799 17 H 3.066352 2.640488 2.190551 4.079703 4.803427 18 O 3.384839 1.446056 2.048827 2.328644 2.995472 19 O 3.942378 2.344133 2.385677 3.570378 4.333132 20 H 3.825831 2.652100 2.876317 3.980802 4.573162 11 12 13 14 15 11 C 0.000000 12 H 1.090417 0.000000 13 H 1.091062 1.774420 0.000000 14 H 1.096484 1.759040 1.755867 0.000000 15 O 5.012204 5.819946 5.053879 5.483218 0.000000 16 O 5.194075 6.006142 4.936676 5.774579 1.427836 17 H 4.882107 5.795830 4.532910 5.339755 1.859295 18 O 3.043912 4.075559 3.209102 3.035442 2.887824 19 O 4.142812 5.212975 3.974425 4.159242 2.791659 20 H 4.803083 5.837888 4.749778 4.857379 2.273035 16 17 18 19 20 16 O 0.000000 17 H 0.969405 0.000000 18 O 3.406456 2.902383 0.000000 19 O 2.919059 2.135170 1.441377 0.000000 20 H 2.680330 2.079255 1.867147 0.964868 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 0.146415 2.661598 0.708621 2 6 0 -0.679453 1.961888 0.821201 3 1 0 -0.595130 1.477205 1.792758 4 1 0 -1.609343 2.525832 0.784486 5 6 0 -0.664741 0.937172 -0.294988 6 1 0 -0.644176 1.428030 -1.272351 7 6 0 0.509343 -0.041792 -0.234245 8 1 0 0.427238 -0.759025 -1.054892 9 6 0 1.836396 0.612556 -0.288545 10 1 0 1.934270 1.642261 0.025966 11 6 0 3.061810 -0.179391 -0.541037 12 1 0 3.839449 0.428937 -1.003882 13 1 0 2.858114 -1.038681 -1.181775 14 1 0 3.475257 -0.573570 0.394891 15 8 0 -1.915776 0.263595 -0.154284 16 8 0 -2.063367 -0.655597 -1.236883 17 1 0 -1.644796 -1.439443 -0.849418 18 8 0 0.508367 -0.808650 0.991727 19 8 0 -0.445432 -1.881365 0.860899 20 1 0 -1.237759 -1.439619 1.189607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901427 1.1868590 0.9878676 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.7225325268 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.7106479635 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002077 -0.003242 -0.003856 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.837328973 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000517430 0.000097737 0.000345320 2 6 0.000631839 0.001036596 0.000176639 3 1 -0.000027721 0.000064823 0.000000306 4 1 0.000095708 0.000153001 0.000184294 5 6 -0.001918343 0.001214745 0.001730699 6 1 -0.000033824 0.000038039 -0.000247875 7 6 0.003406579 -0.000219064 0.003472150 8 1 0.000446431 -0.000134848 -0.000009269 9 6 0.000925096 0.001632149 -0.001504992 10 1 0.000209386 -0.000154967 -0.000418449 11 6 0.000209557 0.000034278 -0.000025518 12 1 0.000159394 -0.000202269 0.000096252 13 1 0.000090437 -0.000026604 0.000019396 14 1 0.000077554 -0.000125504 -0.000012926 15 8 0.001239881 -0.002522117 -0.003942465 16 8 0.000041077 0.000508270 0.004849591 17 1 -0.001311346 -0.001428042 -0.004392631 18 8 -0.004265026 -0.004599793 -0.004439844 19 8 0.002147829 0.006146172 0.001154159 20 1 -0.001607076 -0.001512602 0.002965164 ------------------------------------------------------------------- Cartesian Forces: Max 0.006146172 RMS 0.001945134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008520149 RMS 0.001862968 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= -1.50D-03 DEPred=-2.29D-03 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2181D-01 Trust test= 6.57D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00406 0.00520 0.00612 0.00881 Eigenvalues --- 0.00885 0.00934 0.01052 0.01273 0.04042 Eigenvalues --- 0.04648 0.04861 0.05186 0.05605 0.05751 Eigenvalues --- 0.07164 0.07323 0.07651 0.08437 0.14801 Eigenvalues --- 0.15760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16186 0.16736 0.17913 Eigenvalues --- 0.19297 0.19910 0.21919 0.23403 0.25015 Eigenvalues --- 0.28602 0.30056 0.32065 0.33341 0.33427 Eigenvalues --- 0.33771 0.33956 0.34000 0.34020 0.34224 Eigenvalues --- 0.34309 0.34348 0.34679 0.35272 0.37081 Eigenvalues --- 0.38381 0.40217 0.50429 0.52495 RFO step: Lambda=-4.90302344D-03 EMin= 2.22493085D-03 Quartic linear search produced a step of -0.24115. Iteration 1 RMS(Cart)= 0.15802525 RMS(Int)= 0.01603369 Iteration 2 RMS(Cart)= 0.02477765 RMS(Int)= 0.00153554 Iteration 3 RMS(Cart)= 0.00152335 RMS(Int)= 0.00001784 Iteration 4 RMS(Cart)= 0.00000555 RMS(Int)= 0.00001748 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 -0.00037 0.00272 -0.01779 -0.01507 2.04146 R2 2.05794 -0.00003 0.00248 -0.01554 -0.01306 2.04488 R3 2.05631 -0.00001 0.00281 -0.01754 -0.01473 2.04158 R4 2.86350 0.00144 0.00544 -0.03007 -0.02463 2.83888 R5 2.06716 0.00024 0.00237 -0.01419 -0.01182 2.05533 R6 2.89105 0.00090 0.00561 -0.03242 -0.02681 2.86424 R7 2.69814 0.00128 0.00588 -0.03414 -0.02826 2.66987 R8 2.06545 0.00006 0.00204 -0.01256 -0.01052 2.05493 R9 2.79794 0.00207 0.00474 -0.02467 -0.01993 2.77801 R10 2.73265 -0.00027 0.00611 -0.03871 -0.03260 2.70005 R11 2.04299 -0.00025 0.00238 -0.01540 -0.01302 2.02997 R12 2.79818 0.00061 0.00468 -0.02773 -0.02305 2.77513 R13 2.06059 -0.00004 0.00298 -0.01866 -0.01568 2.04491 R14 2.06181 -0.00001 0.00275 -0.01718 -0.01443 2.04738 R15 2.07205 0.00006 0.00302 -0.01866 -0.01564 2.05642 R16 2.69822 0.00038 0.01099 -0.06776 -0.05678 2.64144 R17 1.83191 -0.00119 0.00527 -0.03478 -0.02951 1.80240 R18 2.72381 -0.00415 0.01256 -0.08744 -0.07488 2.64893 R19 1.82334 0.00161 0.00524 -0.03032 -0.02508 1.79826 A1 1.89620 -0.00024 -0.00063 0.00325 0.00261 1.89881 A2 1.88788 -0.00044 -0.00097 0.00385 0.00288 1.89076 A3 1.92968 0.00065 0.00074 -0.00117 -0.00043 1.92925 A4 1.90385 -0.00015 -0.00102 0.00504 0.00402 1.90786 A5 1.93418 -0.00008 0.00138 -0.00891 -0.00753 1.92665 A6 1.91125 0.00023 0.00040 -0.00162 -0.00123 1.91002 A7 1.93358 -0.00037 -0.00057 0.00385 0.00327 1.93685 A8 1.99427 -0.00067 0.00292 -0.01799 -0.01506 1.97921 A9 1.81103 0.00219 -0.00060 0.01414 0.01352 1.82454 A10 1.88408 0.00111 0.00042 0.00288 0.00330 1.88738 A11 1.89253 -0.00085 -0.00135 -0.00207 -0.00346 1.88907 A12 1.94619 -0.00148 -0.00109 -0.00007 -0.00110 1.94509 A13 1.90969 -0.00054 -0.00088 -0.00177 -0.00264 1.90705 A14 1.98623 0.00212 0.00314 -0.00987 -0.00674 1.97950 A15 1.95248 -0.00249 -0.00018 -0.00765 -0.00780 1.94469 A16 1.90689 -0.00111 -0.00066 -0.00132 -0.00205 1.90485 A17 1.86347 0.00098 -0.00193 0.01547 0.01354 1.87700 A18 1.84011 0.00103 0.00019 0.00704 0.00719 1.84730 A19 2.08450 0.00047 -0.00040 0.00451 0.00411 2.08861 A20 2.10788 -0.00037 0.00168 -0.01174 -0.01006 2.09782 A21 2.07612 -0.00011 -0.00122 0.00673 0.00551 2.08163 A22 1.94356 0.00035 0.00028 0.00007 0.00035 1.94391 A23 1.94642 0.00004 0.00099 -0.00597 -0.00499 1.94144 A24 1.93774 0.00007 0.00127 -0.00762 -0.00637 1.93138 A25 1.89995 -0.00015 -0.00093 0.00529 0.00435 1.90431 A26 1.86917 -0.00020 -0.00098 0.00512 0.00414 1.87330 A27 1.86350 -0.00014 -0.00079 0.00390 0.00309 1.86658 A28 1.89606 0.00428 0.00223 -0.00046 0.00177 1.89783 A29 1.74453 0.00852 0.00129 0.03313 0.03442 1.77895 A30 1.89459 0.00781 0.00227 0.01028 0.01255 1.90714 A31 1.74339 0.00307 0.00139 0.00624 0.00763 1.75102 D1 -0.93493 -0.00016 -0.00095 0.00402 0.00309 -0.93184 D2 1.19763 0.00051 0.00132 -0.00237 -0.00104 1.19659 D3 -2.96267 -0.00020 0.00121 -0.00301 -0.00184 -2.96451 D4 -3.03852 -0.00025 -0.00157 0.00660 0.00504 -3.03348 D5 -0.90597 0.00043 0.00069 0.00020 0.00091 -0.90505 D6 1.21692 -0.00029 0.00059 -0.00044 0.00011 1.21703 D7 1.14358 -0.00016 -0.00144 0.00703 0.00560 1.14918 D8 -3.00705 0.00052 0.00082 0.00063 0.00147 -3.00557 D9 -0.88416 -0.00019 0.00072 -0.00001 0.00067 -0.88349 D10 3.11410 -0.00061 -0.00038 -0.10278 -0.10316 3.01094 D11 -1.03060 -0.00098 0.00031 -0.11272 -0.11241 -1.14300 D12 1.05275 0.00005 0.00268 -0.11614 -0.11344 0.93931 D13 -1.00969 -0.00073 0.00124 -0.10803 -0.10679 -1.11648 D14 1.12880 -0.00109 0.00193 -0.11796 -0.11604 1.01276 D15 -3.07104 -0.00007 0.00430 -0.12139 -0.11707 3.09507 D16 1.06739 -0.00193 -0.00079 -0.10879 -0.10960 0.95779 D17 -3.07730 -0.00230 -0.00010 -0.11873 -0.11885 3.08704 D18 -0.99396 -0.00128 0.00227 -0.12215 -0.11989 -1.11384 D19 3.05384 -0.00223 -0.00254 -0.10280 -0.10534 2.94850 D20 0.99740 -0.00253 -0.00098 -0.11343 -0.11440 0.88300 D21 -1.07464 -0.00247 0.00000 -0.11562 -0.11561 -1.19026 D22 0.42252 -0.00048 0.00195 -0.01652 -0.01459 0.40793 D23 -2.90427 -0.00053 0.00222 -0.01889 -0.01669 -2.92096 D24 2.56255 -0.00054 0.00252 -0.02668 -0.02415 2.53840 D25 -0.76424 -0.00059 0.00278 -0.02904 -0.02625 -0.79049 D26 -1.72358 0.00061 0.00008 -0.00582 -0.00573 -1.72931 D27 1.23281 0.00056 0.00034 -0.00819 -0.00783 1.22498 D28 1.39518 -0.00402 -0.01225 -0.11191 -0.12417 1.27101 D29 -0.69355 -0.00255 -0.00987 -0.11515 -0.12497 -0.81851 D30 -2.72050 -0.00221 -0.00834 -0.12401 -0.13240 -2.85289 D31 2.67590 0.00006 -0.00073 0.00688 0.00615 2.68205 D32 0.54968 -0.00002 -0.00043 0.00424 0.00382 0.55350 D33 -1.52617 0.00008 -0.00094 0.00831 0.00737 -1.51880 D34 -0.65001 0.00007 -0.00039 0.00430 0.00392 -0.64610 D35 -2.77623 -0.00001 -0.00009 0.00167 0.00159 -2.77464 D36 1.43110 0.00009 -0.00059 0.00574 0.00514 1.43624 D37 1.55717 -0.00009 0.01330 -0.06681 -0.05351 1.50365 D38 -1.56217 -0.00515 -0.04651 -0.27923 -0.32574 -1.88791 Item Value Threshold Converged? Maximum Force 0.008520 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.890284 0.001800 NO RMS Displacement 0.166378 0.001200 NO Predicted change in Energy=-3.485574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.124683 2.567615 0.802066 2 6 0 -0.701025 1.872717 0.850625 3 1 0 -0.655305 1.342262 1.792685 4 1 0 -1.622000 2.435374 0.801730 5 6 0 -0.644373 0.905828 -0.297734 6 1 0 -0.580040 1.432424 -1.247213 7 6 0 0.520391 -0.060439 -0.214188 8 1 0 0.423287 -0.808061 -0.997846 9 6 0 1.831669 0.593616 -0.331827 10 1 0 1.930118 1.635175 -0.088109 11 6 0 3.041218 -0.210322 -0.549246 12 1 0 3.808576 0.360551 -1.055456 13 1 0 2.822241 -1.100425 -1.126811 14 1 0 3.457233 -0.542430 0.399876 15 8 0 -1.882754 0.227312 -0.251509 16 8 0 -2.032266 -0.514817 -1.426547 17 1 0 -1.583654 -1.326893 -1.205204 18 8 0 0.538717 -0.748689 1.037795 19 8 0 -0.498512 -1.691265 1.062791 20 1 0 -1.092359 -1.275116 1.678991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080294 0.000000 3 H 1.758180 1.082104 0.000000 4 H 1.751682 1.080356 1.763912 0.000000 5 C 2.136012 1.502269 2.135520 2.122284 0.000000 6 H 2.446394 2.146956 3.042166 2.507939 1.087636 7 C 2.845352 2.522454 2.716131 3.442530 1.515693 8 H 3.837191 3.444923 3.684333 4.235746 2.137163 9 C 2.845380 3.073895 3.355452 4.074905 2.495880 10 H 2.218435 2.803669 3.210545 3.748290 2.684007 11 C 4.248430 4.505893 4.643214 5.529055 3.859097 12 H 4.678952 5.124089 5.385341 6.102884 4.549750 13 H 4.944888 5.016297 5.155920 5.997702 4.090212 14 H 4.576028 4.829826 4.733387 5.901476 4.405370 15 O 3.258350 2.306196 2.632199 2.460253 1.412837 16 O 4.372703 3.557813 3.963359 3.719833 2.284447 17 H 4.702632 3.904225 4.119898 4.264259 2.586657 18 O 3.350353 2.905815 2.523415 3.855215 2.433262 19 O 4.312123 3.576030 3.124038 4.284802 2.935505 20 H 4.125139 3.278443 2.656052 3.849396 2.977356 6 7 8 9 10 6 H 0.000000 7 C 2.122906 0.000000 8 H 2.467513 1.087422 0.000000 9 C 2.712539 1.470060 2.095666 0.000000 10 H 2.772278 2.208696 3.011239 1.074215 0.000000 11 C 4.037236 2.547410 2.722516 1.468535 2.202964 12 H 4.521684 3.420107 3.581781 2.118047 2.467596 13 H 4.243270 2.685697 2.420143 2.117312 3.059133 14 H 4.786703 3.038821 3.350972 2.113871 2.704103 15 O 2.034892 2.420599 2.635686 3.733305 4.067772 16 O 2.435748 2.862225 2.509884 4.166177 4.702592 17 H 2.936466 2.648211 2.083266 4.014420 4.729518 18 O 3.351139 1.428805 2.039775 2.312871 2.981018 19 O 3.885897 2.308339 2.424043 3.548996 4.276449 20 H 4.019442 2.767766 3.111395 4.010671 4.552780 11 12 13 14 15 11 C 0.000000 12 H 1.082120 0.000000 13 H 1.083428 1.764200 0.000000 14 H 1.088208 1.748373 1.745093 0.000000 15 O 4.952340 5.749376 4.966490 5.434360 0.000000 16 O 5.157772 5.917721 4.898880 5.785429 1.397792 17 H 4.802755 5.652083 4.412408 5.348103 1.847850 18 O 3.011818 4.037833 3.166027 2.994532 2.911770 19 O 4.161915 5.219954 4.021299 4.172193 2.706372 20 H 4.815110 5.845663 4.819454 4.782442 2.570767 16 17 18 19 20 16 O 0.000000 17 H 0.953789 0.000000 18 O 3.568982 3.141628 0.000000 19 O 3.151703 2.540493 1.401755 0.000000 20 H 3.332543 2.926198 1.829936 0.951597 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 0.063711 2.476848 1.004228 2 6 0 -0.741220 1.756369 1.009851 3 1 0 -0.663457 1.153764 1.905267 4 1 0 -1.678306 2.293873 1.021175 5 6 0 -0.678580 0.886603 -0.213421 6 1 0 -0.646380 1.489185 -1.118303 7 6 0 0.514076 -0.048663 -0.226622 8 1 0 0.423589 -0.733669 -1.066304 9 6 0 1.804183 0.650898 -0.312149 10 1 0 1.877918 1.672040 0.013072 11 6 0 3.031555 -0.097220 -0.612939 12 1 0 3.773262 0.534615 -1.083725 13 1 0 2.827018 -0.944265 -1.256753 14 1 0 3.473991 -0.491902 0.299571 15 8 0 -1.896454 0.170527 -0.202204 16 8 0 -2.046636 -0.479210 -1.430662 17 1 0 -1.571520 -1.292889 -1.282658 18 8 0 0.574543 -0.834104 0.965397 19 8 0 -0.435296 -1.805678 0.930969 20 1 0 -1.029171 -1.457801 1.588107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168890 1.1528120 1.0390843 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.6513858934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6394040666 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 -0.030627 -0.001174 -0.008640 Ang= -3.65 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) = -497.832249481 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003951030 0.003369419 0.001047414 2 6 -0.000377328 0.001915612 0.001082018 3 1 0.000195411 -0.000628354 0.004731006 4 1 -0.004249568 0.003107639 0.000327321 5 6 -0.001250872 0.003090203 -0.001446492 6 1 0.000338953 0.002788702 -0.003998891 7 6 -0.001783507 0.001827194 0.003053887 8 1 0.000718226 -0.004463169 -0.003478791 9 6 0.001160886 0.001641238 -0.002494420 10 1 0.000158335 0.004856154 0.000577579 11 6 0.001390512 0.000437675 -0.000293562 12 1 0.004639464 0.002171440 -0.002450699 13 1 -0.000185290 -0.004463913 -0.002719932 14 1 0.003002468 -0.002342507 0.004468428 15 8 -0.007242768 0.007956842 0.006520969 16 8 -0.005961413 0.001268230 -0.011851575 17 1 0.002131194 -0.012658133 0.003207814 18 8 0.016987787 0.005573458 0.002707175 19 8 -0.002098955 -0.017310290 -0.002888118 20 1 -0.011524566 0.001862559 0.003898870 ------------------------------------------------------------------- Cartesian Forces: Max 0.017310290 RMS 0.005166332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020487589 RMS 0.005494334 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= 5.08D-03 DEPred=-3.49D-03 R=-1.46D+00 Trust test=-1.46D+00 RLast= 5.75D-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 -0.80244. Iteration 1 RMS(Cart)= 0.12232117 RMS(Int)= 0.00998150 Iteration 2 RMS(Cart)= 0.01736870 RMS(Int)= 0.00058887 Iteration 3 RMS(Cart)= 0.00061615 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04146 0.00514 0.01209 0.00000 0.01209 2.05355 R2 2.04488 0.00444 0.01048 0.00000 0.01048 2.05536 R3 2.04158 0.00523 0.01182 0.00000 0.01182 2.05340 R4 2.83888 0.01051 0.01976 0.00000 0.01976 2.85864 R5 2.05533 0.00486 0.00949 0.00000 0.00949 2.06482 R6 2.86424 0.01611 0.02151 0.00000 0.02151 2.88576 R7 2.66987 0.01128 0.02268 0.00000 0.02268 2.69255 R8 2.05493 0.00551 0.00844 0.00000 0.00844 2.06337 R9 2.77801 0.01032 0.01599 0.00000 0.01599 2.79400 R10 2.70005 0.00806 0.02616 0.00000 0.02616 2.72621 R11 2.02997 0.00485 0.01045 0.00000 0.01045 2.04042 R12 2.77513 0.00973 0.01850 0.00000 0.01850 2.79363 R13 2.04491 0.00558 0.01258 0.00000 0.01258 2.05749 R14 2.04738 0.00516 0.01158 0.00000 0.01158 2.05896 R15 2.05642 0.00576 0.01255 0.00000 0.01255 2.06896 R16 2.64144 0.01372 0.04556 0.00000 0.04556 2.68700 R17 1.80240 0.01252 0.02368 0.00000 0.02368 1.82608 R18 2.64893 0.02049 0.06008 0.00000 0.06008 2.70902 R19 1.79826 0.01053 0.02012 0.00000 0.02012 1.81838 A1 1.89881 -0.00170 -0.00210 0.00000 -0.00210 1.89671 A2 1.89076 -0.00072 -0.00231 0.00000 -0.00231 1.88845 A3 1.92925 0.00098 0.00035 0.00000 0.00035 1.92959 A4 1.90786 -0.00122 -0.00322 0.00000 -0.00322 1.90464 A5 1.92665 0.00211 0.00605 0.00000 0.00605 1.93269 A6 1.91002 0.00046 0.00099 0.00000 0.00099 1.91101 A7 1.93685 0.00029 -0.00262 0.00000 -0.00262 1.93423 A8 1.97921 0.00102 0.01208 0.00000 0.01208 1.99130 A9 1.82454 -0.00433 -0.01085 0.00000 -0.01084 1.81370 A10 1.88738 -0.00286 -0.00265 0.00000 -0.00265 1.88473 A11 1.88907 -0.00022 0.00278 0.00000 0.00278 1.89185 A12 1.94509 0.00620 0.00088 0.00000 0.00087 1.94596 A13 1.90705 0.00176 0.00212 0.00000 0.00212 1.90917 A14 1.97950 -0.00494 0.00541 0.00000 0.00541 1.98490 A15 1.94469 0.00760 0.00626 0.00000 0.00625 1.95094 A16 1.90485 0.00004 0.00164 0.00000 0.00165 1.90650 A17 1.87700 -0.00408 -0.01086 0.00000 -0.01086 1.86614 A18 1.84730 -0.00056 -0.00577 0.00000 -0.00577 1.84153 A19 2.08861 -0.00146 -0.00330 0.00000 -0.00330 2.08531 A20 2.09782 0.00258 0.00807 0.00000 0.00807 2.10589 A21 2.08163 -0.00108 -0.00442 0.00000 -0.00442 2.07721 A22 1.94391 0.00100 -0.00028 0.00000 -0.00028 1.94363 A23 1.94144 0.00076 0.00400 0.00000 0.00400 1.94544 A24 1.93138 0.00120 0.00511 0.00000 0.00511 1.93649 A25 1.90431 -0.00096 -0.00349 0.00000 -0.00349 1.90081 A26 1.87330 -0.00113 -0.00332 0.00000 -0.00332 1.86998 A27 1.86658 -0.00104 -0.00248 0.00000 -0.00247 1.86411 A28 1.89783 0.01320 -0.00142 0.00000 -0.00142 1.89641 A29 1.77895 0.00223 -0.02762 0.00000 -0.02762 1.75133 A30 1.90714 -0.00017 -0.01007 0.00000 -0.01007 1.89707 A31 1.75102 0.00998 -0.00612 0.00000 -0.00612 1.74490 D1 -0.93184 -0.00009 -0.00248 0.00000 -0.00248 -0.93432 D2 1.19659 -0.00287 0.00083 0.00000 0.00083 1.19742 D3 -2.96451 0.00244 0.00147 0.00000 0.00148 -2.96303 D4 -3.03348 0.00003 -0.00405 0.00000 -0.00405 -3.03753 D5 -0.90505 -0.00275 -0.00073 0.00000 -0.00074 -0.90579 D6 1.21703 0.00256 -0.00009 0.00000 -0.00008 1.21695 D7 1.14918 -0.00008 -0.00449 0.00000 -0.00450 1.14469 D8 -3.00557 -0.00286 -0.00118 0.00000 -0.00118 -3.00676 D9 -0.88349 0.00245 -0.00054 0.00000 -0.00053 -0.88402 D10 3.01094 0.00213 0.08278 0.00000 0.08278 3.09372 D11 -1.14300 0.00010 0.09020 0.00000 0.09020 -1.05280 D12 0.93931 0.00140 0.09103 0.00000 0.09103 1.03033 D13 -1.11648 0.00109 0.08569 0.00000 0.08569 -1.03079 D14 1.01276 -0.00094 0.09311 0.00000 0.09311 1.10588 D15 3.09507 0.00036 0.09395 0.00000 0.09394 -3.09417 D16 0.95779 0.00269 0.08795 0.00000 0.08795 1.04574 D17 3.08704 0.00065 0.09537 0.00000 0.09537 -3.10078 D18 -1.11384 0.00195 0.09620 0.00000 0.09620 -1.01764 D19 2.94850 0.00163 0.08453 0.00000 0.08453 3.03303 D20 0.88300 0.00363 0.09180 0.00000 0.09179 0.97480 D21 -1.19026 0.00360 0.09277 0.00000 0.09277 -1.09748 D22 0.40793 0.00207 0.01171 0.00000 0.01171 0.41964 D23 -2.92096 0.00216 0.01339 0.00000 0.01340 -2.90756 D24 2.53840 0.00101 0.01938 0.00000 0.01938 2.55778 D25 -0.79049 0.00109 0.02107 0.00000 0.02107 -0.76942 D26 -1.72931 -0.00401 0.00460 0.00000 0.00459 -1.72472 D27 1.22498 -0.00393 0.00628 0.00000 0.00628 1.23126 D28 1.27101 0.00700 0.09964 0.00000 0.09964 1.37065 D29 -0.81851 0.00296 0.10028 0.00000 0.10027 -0.71824 D30 -2.85289 0.00513 0.10624 0.00000 0.10625 -2.74664 D31 2.68205 0.00005 -0.00493 0.00000 -0.00493 2.67712 D32 0.55350 0.00004 -0.00307 0.00000 -0.00307 0.55044 D33 -1.51880 0.00007 -0.00591 0.00000 -0.00591 -1.52471 D34 -0.64610 0.00009 -0.00314 0.00000 -0.00314 -0.64924 D35 -2.77464 0.00008 -0.00127 0.00000 -0.00128 -2.77592 D36 1.43624 0.00012 -0.00412 0.00000 -0.00412 1.43212 D37 1.50365 0.00720 0.04294 0.00000 0.04294 1.54660 D38 -1.88791 0.00554 0.26139 0.00000 0.26139 -1.62652 Item Value Threshold Converged? Maximum Force 0.020488 0.000450 NO RMS Force 0.005494 0.000300 NO Maximum Displacement 0.699230 0.001800 NO RMS Displacement 0.132825 0.001200 NO Predicted change in Energy=-1.206309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.155761 2.647732 0.719113 2 6 0 -0.673124 1.952616 0.822380 3 1 0 -0.599616 1.464533 1.791581 4 1 0 -1.599036 2.519620 0.778568 5 6 0 -0.652832 0.932128 -0.294102 6 1 0 -0.620424 1.423917 -1.269291 7 6 0 0.515670 -0.048317 -0.221335 8 1 0 0.428790 -0.776447 -1.030348 9 6 0 1.842212 0.600910 -0.290732 10 1 0 1.943830 1.634819 0.003469 11 6 0 3.061723 -0.199704 -0.530002 12 1 0 3.840164 0.395535 -1.004511 13 1 0 2.852371 -1.068558 -1.153213 14 1 0 3.473166 -0.577345 0.411696 15 8 0 -1.904494 0.262827 -0.169430 16 8 0 -2.055031 -0.628411 -1.267080 17 1 0 -1.634163 -1.420114 -0.906732 18 8 0 0.514274 -0.791983 1.014865 19 8 0 -0.461987 -1.837530 0.920997 20 1 0 -1.221411 -1.391809 1.308974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086692 0.000000 3 H 1.766563 1.087649 0.000000 4 H 1.760471 1.086612 1.771509 0.000000 5 C 2.150285 1.512726 2.153221 2.136832 0.000000 6 H 2.460475 2.158099 3.061213 2.520312 1.092657 7 C 2.877961 2.550747 2.753981 3.473627 1.527077 8 H 3.854888 3.477729 3.747385 4.271804 2.152021 9 C 2.837848 3.064807 3.323311 4.082528 2.516935 10 H 2.176081 2.760445 3.113753 3.733034 2.706469 11 C 4.255913 4.517799 4.643795 5.552455 3.890323 12 H 4.649526 5.111927 5.354674 6.105407 4.580353 13 H 4.958641 5.045748 5.196592 6.035049 4.126411 14 H 4.636896 4.874534 4.760346 5.954244 4.449778 15 O 3.274436 2.314163 2.644309 2.466804 1.424838 16 O 4.423311 3.596834 3.981715 3.781892 2.312603 17 H 4.732290 3.910081 4.083181 4.285204 2.621329 18 O 3.470972 2.996630 2.633610 3.935560 2.459287 19 O 4.532102 3.797303 3.417671 4.505321 3.030494 20 H 4.308414 3.423824 2.962807 3.965249 2.879898 6 7 8 9 10 6 H 0.000000 7 C 2.134571 0.000000 8 H 2.449396 1.091889 0.000000 9 C 2.774797 1.478522 2.107583 0.000000 10 H 2.870505 2.218812 3.029575 1.079744 0.000000 11 C 4.091565 2.569160 2.741407 1.478324 2.213539 12 H 4.585251 3.444217 3.607171 2.131542 2.479503 13 H 4.276238 2.714675 2.444211 2.133405 3.077598 14 H 4.856773 3.070404 3.374516 2.131127 2.720145 15 O 2.051014 2.440635 2.695456 3.763884 4.089236 16 O 2.504027 2.835242 2.499465 4.201547 4.767326 17 H 3.040991 2.640715 2.164570 4.068068 4.791984 18 O 3.378627 1.442648 2.047058 2.325545 2.992645 19 O 3.931857 2.337096 2.393143 3.567018 4.322848 20 H 3.864834 2.676614 2.928184 3.989458 4.569854 11 12 13 14 15 11 C 0.000000 12 H 1.088778 0.000000 13 H 1.089554 1.772404 0.000000 14 H 1.094849 1.756937 1.753744 0.000000 15 O 5.000726 5.806554 5.036683 5.473831 0.000000 16 O 5.187316 5.989218 4.928417 5.777704 1.421901 17 H 4.866485 5.768397 4.507031 5.341659 1.857144 18 O 3.037583 4.068123 3.200586 3.027363 2.892338 19 O 4.147820 5.215617 3.984800 4.163278 2.771526 20 H 4.811256 5.845199 4.771011 4.848454 2.321659 16 17 18 19 20 16 O 0.000000 17 H 0.966320 0.000000 18 O 3.440256 2.950062 0.000000 19 O 2.964362 2.211070 1.433549 0.000000 20 H 2.813139 2.254001 1.859809 0.962246 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 0.131596 2.632358 0.754927 2 6 0 -0.690709 1.928351 0.850270 3 1 0 -0.608437 1.424799 1.810815 4 1 0 -1.621721 2.487845 0.820142 5 6 0 -0.666723 0.926887 -0.283236 6 1 0 -0.643144 1.435175 -1.250183 7 6 0 0.510607 -0.044325 -0.232179 8 1 0 0.426311 -0.759565 -1.052879 9 6 0 1.831103 0.617611 -0.296670 10 1 0 1.925073 1.647310 0.014354 11 6 0 3.056418 -0.168138 -0.554820 12 1 0 3.827423 0.441772 -1.022794 13 1 0 2.851747 -1.028260 -1.191551 14 1 0 3.475518 -0.557836 0.378553 15 8 0 -1.911909 0.244616 -0.164153 16 8 0 -2.059782 -0.629438 -1.275892 17 1 0 -1.630356 -1.423323 -0.930763 18 8 0 0.521450 -0.808536 0.991380 19 8 0 -0.446088 -1.860911 0.884410 20 1 0 -1.207552 -1.428432 1.283222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0963622 1.1795857 0.9977475 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.4383763918 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.4264241744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003301 -0.000122 -0.001402 Ang= -0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 0.027350 0.001083 0.007233 Ang= 3.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837808746 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000328514 0.000743065 0.000434915 2 6 0.000449955 0.001170171 0.000338853 3 1 0.000062692 -0.000062359 0.000940009 4 1 -0.000746060 0.000737619 0.000215642 5 6 -0.001715700 0.001537095 0.001025226 6 1 0.000023585 0.000543704 -0.001011295 7 6 0.002329311 0.000160140 0.003418687 8 1 0.000540807 -0.000909477 -0.000696815 9 6 0.000971509 0.001649487 -0.001699600 10 1 0.000221722 0.000805309 -0.000197454 11 6 0.000416194 0.000124916 -0.000057150 12 1 0.001035179 0.000276911 -0.000368424 13 1 0.000046397 -0.000864065 -0.000552408 14 1 0.000638519 -0.000595565 0.000839582 15 8 -0.000411235 -0.000274476 -0.002191351 16 8 -0.000661307 0.000231085 0.001982769 17 1 -0.000873080 -0.003358372 -0.001480145 18 8 -0.000817733 -0.002697038 -0.002703847 19 8 0.001958195 0.001855426 0.000506414 20 1 -0.003797464 -0.001073575 0.001256391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797464 RMS 0.001328665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085716 RMS 0.001560178 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00406 0.00576 0.00636 0.00881 Eigenvalues --- 0.00885 0.00934 0.01077 0.03886 0.04593 Eigenvalues --- 0.04670 0.05063 0.05611 0.05753 0.05867 Eigenvalues --- 0.07169 0.07333 0.07632 0.08653 0.13783 Eigenvalues --- 0.15757 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16331 0.17575 0.17628 Eigenvalues --- 0.19717 0.20801 0.21954 0.23403 0.28070 Eigenvalues --- 0.29753 0.30361 0.31647 0.33341 0.33412 Eigenvalues --- 0.33760 0.33941 0.34002 0.34019 0.34254 Eigenvalues --- 0.34310 0.34343 0.35059 0.35445 0.37352 Eigenvalues --- 0.38512 0.40124 0.51031 0.52373 RFO step: Lambda=-1.39481704D-03 EMin= 2.68378336D-03 Quartic linear search produced a step of -0.04838. Iteration 1 RMS(Cart)= 0.04767103 RMS(Int)= 0.00742865 Iteration 2 RMS(Cart)= 0.01167014 RMS(Int)= 0.00035834 Iteration 3 RMS(Cart)= 0.00036765 RMS(Int)= 0.00001798 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05355 0.00069 0.00014 -0.00209 -0.00194 2.05161 R2 2.05536 0.00087 0.00012 -0.00121 -0.00109 2.05427 R3 2.05340 0.00101 0.00014 -0.00127 -0.00113 2.05227 R4 2.85864 0.00317 0.00024 0.00263 0.00287 2.86151 R5 2.06482 0.00115 0.00011 -0.00015 -0.00003 2.06479 R6 2.88576 0.00351 0.00026 0.00435 0.00461 2.89037 R7 2.69255 0.00316 0.00027 -0.00074 -0.00047 2.69209 R8 2.06337 0.00108 0.00010 0.00016 0.00026 2.06363 R9 2.79400 0.00369 0.00019 0.00405 0.00424 2.79824 R10 2.72621 0.00018 0.00031 -0.00794 -0.00763 2.71858 R11 2.04042 0.00074 0.00012 -0.00149 -0.00136 2.03906 R12 2.79363 0.00236 0.00022 0.00010 0.00032 2.79395 R13 2.05749 0.00105 0.00015 -0.00138 -0.00123 2.05626 R14 2.05896 0.00100 0.00014 -0.00120 -0.00106 2.05790 R15 2.06896 0.00117 0.00015 -0.00102 -0.00087 2.06809 R16 2.68700 0.00173 0.00054 -0.01114 -0.01060 2.67640 R17 1.82608 0.00182 0.00028 -0.00458 -0.00430 1.82178 R18 2.70902 0.00057 0.00072 -0.01741 -0.01670 2.69232 R19 1.81838 0.00301 0.00024 -0.00190 -0.00166 1.81672 A1 1.89671 -0.00052 -0.00003 -0.00201 -0.00204 1.89468 A2 1.88845 -0.00051 -0.00003 -0.00166 -0.00169 1.88677 A3 1.92959 0.00074 0.00000 0.00371 0.00372 1.93331 A4 1.90464 -0.00035 -0.00004 -0.00105 -0.00109 1.90356 A5 1.93269 0.00031 0.00007 -0.00012 -0.00005 1.93264 A6 1.91101 0.00028 0.00001 0.00101 0.00102 1.91203 A7 1.93423 -0.00026 -0.00003 -0.00259 -0.00263 1.93160 A8 1.99130 0.00046 0.00014 -0.00132 -0.00120 1.99010 A9 1.81370 0.00003 -0.00013 0.00494 0.00481 1.81851 A10 1.88473 -0.00016 -0.00003 -0.00250 -0.00254 1.88220 A11 1.89185 0.00002 0.00003 -0.00185 -0.00181 1.89005 A12 1.94596 -0.00009 0.00001 0.00349 0.00350 1.94946 A13 1.90917 0.00032 0.00003 -0.00342 -0.00341 1.90577 A14 1.98490 0.00063 0.00006 0.00384 0.00385 1.98875 A15 1.95094 -0.00145 0.00007 -0.00124 -0.00127 1.94967 A16 1.90650 -0.00102 0.00002 -0.00925 -0.00920 1.89730 A17 1.86614 -0.00051 -0.00013 -0.00692 -0.00702 1.85912 A18 1.84153 0.00198 -0.00007 0.01659 0.01650 1.85803 A19 2.08531 0.00012 -0.00004 0.00155 0.00151 2.08682 A20 2.10589 0.00019 0.00010 -0.00165 -0.00156 2.10433 A21 2.07721 -0.00031 -0.00005 0.00006 0.00001 2.07722 A22 1.94363 0.00047 0.00000 0.00275 0.00275 1.94638 A23 1.94544 0.00018 0.00005 -0.00042 -0.00038 1.94506 A24 1.93649 0.00029 0.00006 -0.00022 -0.00016 1.93633 A25 1.90081 -0.00031 -0.00004 -0.00026 -0.00030 1.90051 A26 1.86998 -0.00038 -0.00004 -0.00084 -0.00088 1.86910 A27 1.86411 -0.00031 -0.00003 -0.00119 -0.00122 1.86289 A28 1.89641 0.00709 -0.00002 0.02420 0.02418 1.92058 A29 1.75133 0.00559 -0.00033 0.03604 0.03571 1.78704 A30 1.89707 0.00251 -0.00012 0.01072 0.01060 1.90767 A31 1.74490 0.00511 -0.00007 0.02890 0.02883 1.77373 D1 -0.93432 0.00001 -0.00003 0.00033 0.00030 -0.93402 D2 1.19742 -0.00007 0.00001 -0.00591 -0.00590 1.19152 D3 -2.96303 0.00009 0.00002 0.00099 0.00101 -2.96202 D4 -3.03753 -0.00004 -0.00005 0.00049 0.00044 -3.03709 D5 -0.90579 -0.00011 -0.00001 -0.00576 -0.00577 -0.91156 D6 1.21695 0.00005 0.00000 0.00115 0.00114 1.21809 D7 1.14469 0.00002 -0.00005 0.00121 0.00115 1.14584 D8 -3.00676 -0.00006 -0.00001 -0.00504 -0.00505 -3.01181 D9 -0.88402 0.00011 -0.00001 0.00187 0.00186 -0.88216 D10 3.09372 -0.00001 0.00099 0.02214 0.02313 3.11685 D11 -1.05280 -0.00066 0.00107 0.01029 0.01137 -1.04143 D12 1.03033 0.00131 0.00108 0.03367 0.03475 1.06508 D13 -1.03079 -0.00015 0.00102 0.01599 0.01702 -1.01377 D14 1.10588 -0.00080 0.00111 0.00414 0.00525 1.11113 D15 -3.09417 0.00116 0.00112 0.02752 0.02863 -3.06554 D16 1.04574 -0.00029 0.00105 0.01421 0.01526 1.06100 D17 -3.10078 -0.00094 0.00114 0.00236 0.00350 -3.09728 D18 -1.01764 0.00103 0.00115 0.02574 0.02688 -0.99076 D19 3.03303 -0.00022 0.00101 -0.01156 -0.01056 3.02247 D20 0.97480 0.00006 0.00109 -0.01024 -0.00915 0.96565 D21 -1.09748 0.00030 0.00111 -0.00808 -0.00697 -1.10445 D22 0.41964 -0.00021 0.00014 -0.01180 -0.01162 0.40802 D23 -2.90756 -0.00023 0.00016 -0.01209 -0.01189 -2.91945 D24 2.55778 -0.00013 0.00023 -0.02043 -0.02018 2.53760 D25 -0.76942 -0.00015 0.00025 -0.02072 -0.02045 -0.78987 D26 -1.72472 -0.00018 0.00005 -0.02426 -0.02426 -1.74898 D27 1.23126 -0.00020 0.00007 -0.02455 -0.02453 1.20673 D28 1.37065 -0.00121 0.00119 -0.04538 -0.04420 1.32644 D29 -0.71824 -0.00044 0.00119 -0.03610 -0.03493 -0.75317 D30 -2.74664 0.00002 0.00127 -0.03026 -0.02897 -2.77561 D31 2.67712 0.00005 -0.00006 0.00563 0.00557 2.68269 D32 0.55044 -0.00001 -0.00004 0.00432 0.00428 0.55472 D33 -1.52471 0.00007 -0.00007 0.00624 0.00617 -1.51854 D34 -0.64924 0.00008 -0.00004 0.00550 0.00547 -0.64377 D35 -2.77592 0.00001 -0.00002 0.00419 0.00417 -2.77175 D36 1.43212 0.00010 -0.00005 0.00611 0.00606 1.43818 D37 1.54660 0.00223 0.00051 0.25488 0.25539 1.80199 D38 -1.62652 -0.00085 0.00311 -0.07551 -0.07240 -1.69892 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.462265 0.001800 NO RMS Displacement 0.057338 0.001200 NO Predicted change in Energy=-7.596120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161167 2.651047 0.716938 2 6 0 -0.663582 1.952323 0.818141 3 1 0 -0.587445 1.465235 1.786995 4 1 0 -1.590729 2.516316 0.776508 5 6 0 -0.641604 0.930227 -0.298896 6 1 0 -0.611453 1.424098 -1.273084 7 6 0 0.536812 -0.042396 -0.229888 8 1 0 0.461755 -0.756268 -1.052855 9 6 0 1.862562 0.614411 -0.290341 10 1 0 1.957977 1.648964 0.001012 11 6 0 3.087005 -0.182708 -0.516813 12 1 0 3.870463 0.412461 -0.981560 13 1 0 2.886487 -1.051545 -1.141969 14 1 0 3.488213 -0.560607 0.428654 15 8 0 -1.889943 0.254472 -0.178634 16 8 0 -2.069061 -0.631846 -1.268696 17 1 0 -1.878783 -1.489386 -0.871453 18 8 0 0.519331 -0.814227 0.984021 19 8 0 -0.477242 -1.827418 0.883549 20 1 0 -1.216085 -1.418734 1.343238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085665 0.000000 3 H 1.763971 1.087074 0.000000 4 H 1.758078 1.086012 1.769868 0.000000 5 C 2.153505 1.514244 2.154092 2.138460 0.000000 6 H 2.462221 2.157536 3.060450 2.520466 1.092639 7 C 2.879622 2.553079 2.757666 3.476531 1.529517 8 H 3.851274 3.479004 3.755082 4.274232 2.151771 9 C 2.838528 3.065965 3.322915 4.084192 2.524017 10 H 2.178359 2.762661 3.114910 3.734569 2.713733 11 C 4.255918 4.517451 4.639486 5.553251 3.897260 12 H 4.653497 5.115433 5.352212 6.110779 4.592696 13 H 4.959042 5.046607 5.194345 6.037851 4.133476 14 H 4.633256 4.868667 4.749749 5.948454 4.450540 15 O 3.279127 2.319529 2.650687 2.473411 1.424590 16 O 4.437797 3.606686 3.991263 3.784519 2.327706 17 H 4.881349 4.022039 4.179077 4.341014 2.777222 18 O 3.493957 3.013403 2.658132 3.948155 2.456984 19 O 4.526806 3.784896 3.416126 4.485458 3.004962 20 H 4.341911 3.456155 2.984859 3.993264 2.923055 6 7 8 9 10 6 H 0.000000 7 C 2.134801 0.000000 8 H 2.440138 1.092027 0.000000 9 C 2.782468 1.480764 2.102962 0.000000 10 H 2.876778 2.221198 3.022326 1.079023 0.000000 11 C 4.102726 2.570116 2.740119 1.478495 2.213113 12 H 4.603907 3.447482 3.604206 2.133127 2.480320 13 H 4.287375 2.715004 2.444270 2.132863 3.075921 14 H 4.862327 3.068059 3.375293 2.130812 2.721526 15 O 2.049484 2.445383 2.704873 3.771383 4.096751 16 O 2.520228 2.866557 2.543049 4.238867 4.799092 17 H 3.202472 2.887990 2.459367 4.331434 5.033007 18 O 3.373914 1.438612 2.038514 2.338648 3.017171 19 O 3.904028 2.335455 2.403900 3.579836 4.335250 20 H 3.910552 2.727944 2.999211 4.034889 4.613785 11 12 13 14 15 11 C 0.000000 12 H 1.088128 0.000000 13 H 1.088993 1.771230 0.000000 14 H 1.094387 1.755471 1.752128 0.000000 15 O 5.007544 5.818241 5.044599 5.473364 0.000000 16 O 5.229921 6.037464 4.974903 5.811142 1.416291 17 H 5.147060 6.056647 4.792983 5.599782 1.876477 18 O 3.040439 4.074108 3.190546 3.031009 2.880709 19 O 4.167725 5.234331 4.002421 4.187669 2.730974 20 H 4.848106 5.884805 4.810632 4.868600 2.360041 16 17 18 19 20 16 O 0.000000 17 H 0.964045 0.000000 18 O 3.436244 3.106377 0.000000 19 O 2.931798 2.271259 1.424713 0.000000 20 H 2.858139 2.312793 1.872468 0.961367 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 0.179782 2.638884 0.738920 2 6 0 -0.649915 1.946162 0.840935 3 1 0 -0.569792 1.449940 1.804821 4 1 0 -1.572623 2.518173 0.812025 5 6 0 -0.645796 0.933802 -0.285140 6 1 0 -0.619626 1.435972 -1.255192 7 6 0 0.524972 -0.049134 -0.234539 8 1 0 0.437091 -0.755079 -1.063057 9 6 0 1.855623 0.597158 -0.300384 10 1 0 1.962117 1.628276 -0.000810 11 6 0 3.071423 -0.208066 -0.544095 12 1 0 3.855937 0.384656 -1.010186 13 1 0 2.858441 -1.069667 -1.175116 14 1 0 3.477314 -0.597597 0.394629 15 8 0 -1.898702 0.267394 -0.160306 16 8 0 -2.094305 -0.607767 -1.256533 17 1 0 -1.907909 -1.470324 -0.868414 18 8 0 0.511142 -0.831461 0.972679 19 8 0 -0.494679 -1.835424 0.871729 20 1 0 -1.226222 -1.424692 1.341164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1130276 1.1723730 0.9884346 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8417876154 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8298709913 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.001517 -0.001072 0.008486 Ang= 1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837315749 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000986039 0.000775874 -0.000213817 2 6 -0.001184018 -0.000323178 -0.000037765 3 1 0.000053034 -0.000427455 0.001352083 4 1 -0.001230208 0.000891443 0.000236951 5 6 0.001019448 -0.001073399 -0.001815017 6 1 0.000178762 0.000894937 -0.001126175 7 6 -0.001180301 -0.001342566 -0.000728993 8 1 -0.001301078 -0.000856019 -0.001284897 9 6 -0.000301917 0.000256883 0.000120845 10 1 0.000211754 0.001338048 -0.000077314 11 6 0.000140984 0.000100880 0.000097973 12 1 0.001178921 0.000688788 -0.000575244 13 1 -0.000094440 -0.001164683 -0.000799551 14 1 0.000716550 -0.000721643 0.001176368 15 8 -0.002693285 0.001243660 0.003541581 16 8 -0.001820951 0.002095068 -0.005082581 17 1 0.003852469 -0.000301167 0.001941486 18 8 0.001946652 0.001389433 0.002119518 19 8 0.001188842 -0.005369083 -0.000185025 20 1 -0.001667257 0.001904181 0.001339573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005369083 RMS 0.001601230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554512 RMS 0.001805325 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.93D-04 DEPred=-7.60D-04 R=-6.49D-01 Trust test=-6.49D-01 RLast= 2.92D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64813. Iteration 1 RMS(Cart)= 0.03675609 RMS(Int)= 0.00254235 Iteration 2 RMS(Cart)= 0.00240340 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05161 0.00127 0.00126 0.00000 0.00126 2.05287 R2 2.05427 0.00140 0.00070 0.00000 0.00070 2.05498 R3 2.05227 0.00150 0.00073 0.00000 0.00073 2.05300 R4 2.86151 0.00162 -0.00186 0.00000 -0.00186 2.85965 R5 2.06479 0.00141 0.00002 0.00000 0.00002 2.06481 R6 2.89037 0.00310 -0.00299 0.00000 -0.00299 2.88738 R7 2.69209 -0.00083 0.00030 0.00000 0.00030 2.69239 R8 2.06363 0.00162 -0.00017 0.00000 -0.00017 2.06346 R9 2.79824 0.00188 -0.00275 0.00000 -0.00275 2.79549 R10 2.71858 0.00386 0.00494 0.00000 0.00494 2.72353 R11 2.03906 0.00128 0.00088 0.00000 0.00088 2.03994 R12 2.79395 0.00222 -0.00021 0.00000 -0.00021 2.79374 R13 2.05626 0.00147 0.00080 0.00000 0.00080 2.05706 R14 2.05790 0.00141 0.00069 0.00000 0.00069 2.05859 R15 2.06809 0.00153 0.00056 0.00000 0.00056 2.06866 R16 2.67640 0.00104 0.00687 0.00000 0.00687 2.68327 R17 1.82178 0.00183 0.00279 0.00000 0.00279 1.82457 R18 2.69232 0.00272 0.01082 0.00000 0.01082 2.70314 R19 1.81672 0.00273 0.00108 0.00000 0.00108 1.81780 A1 1.89468 -0.00004 0.00132 0.00000 0.00132 1.89600 A2 1.88677 -0.00008 0.00109 0.00000 0.00109 1.88786 A3 1.93331 -0.00028 -0.00241 0.00000 -0.00241 1.93090 A4 1.90356 -0.00032 0.00070 0.00000 0.00070 1.90426 A5 1.93264 0.00029 0.00003 0.00000 0.00003 1.93268 A6 1.91203 0.00042 -0.00066 0.00000 -0.00066 1.91137 A7 1.93160 -0.00032 0.00171 0.00000 0.00171 1.93330 A8 1.99010 0.00095 0.00077 0.00000 0.00078 1.99088 A9 1.81851 0.00022 -0.00312 0.00000 -0.00312 1.81539 A10 1.88220 0.00009 0.00164 0.00000 0.00164 1.88384 A11 1.89005 -0.00021 0.00117 0.00000 0.00117 1.89122 A12 1.94946 -0.00080 -0.00227 0.00000 -0.00227 1.94719 A13 1.90577 -0.00079 0.00221 0.00000 0.00221 1.90798 A14 1.98875 -0.00062 -0.00249 0.00000 -0.00248 1.98627 A15 1.94967 0.00274 0.00082 0.00000 0.00085 1.95052 A16 1.89730 0.00069 0.00596 0.00000 0.00596 1.90325 A17 1.85912 0.00035 0.00455 0.00000 0.00454 1.86366 A18 1.85803 -0.00236 -0.01069 0.00000 -0.01069 1.84734 A19 2.08682 0.00010 -0.00098 0.00000 -0.00098 2.08584 A20 2.10433 0.00013 0.00101 0.00000 0.00101 2.10534 A21 2.07722 -0.00022 0.00000 0.00000 0.00000 2.07721 A22 1.94638 0.00015 -0.00178 0.00000 -0.00178 1.94460 A23 1.94506 0.00013 0.00024 0.00000 0.00024 1.94531 A24 1.93633 0.00032 0.00010 0.00000 0.00010 1.93643 A25 1.90051 -0.00016 0.00019 0.00000 0.00019 1.90071 A26 1.86910 -0.00022 0.00057 0.00000 0.00057 1.86967 A27 1.86289 -0.00026 0.00079 0.00000 0.00079 1.86368 A28 1.92058 -0.00955 -0.01567 0.00000 -0.01567 1.90491 A29 1.78704 -0.00408 -0.02314 0.00000 -0.02314 1.76389 A30 1.90767 0.00569 -0.00687 0.00000 -0.00687 1.90080 A31 1.77373 -0.00155 -0.01869 0.00000 -0.01869 1.75505 D1 -0.93402 -0.00028 -0.00020 0.00000 -0.00019 -0.93421 D2 1.19152 0.00028 0.00383 0.00000 0.00382 1.19534 D3 -2.96202 -0.00001 -0.00066 0.00000 -0.00066 -2.96267 D4 -3.03709 -0.00023 -0.00028 0.00000 -0.00028 -3.03737 D5 -0.91156 0.00034 0.00374 0.00000 0.00374 -0.90782 D6 1.21809 0.00004 -0.00074 0.00000 -0.00074 1.21735 D7 1.14584 -0.00029 -0.00075 0.00000 -0.00075 1.14509 D8 -3.01181 0.00027 0.00327 0.00000 0.00327 -3.00854 D9 -0.88216 -0.00002 -0.00121 0.00000 -0.00121 -0.88336 D10 3.11685 -0.00026 -0.01499 0.00000 -0.01499 3.10185 D11 -1.04143 -0.00037 -0.00737 0.00000 -0.00737 -1.04880 D12 1.06508 -0.00185 -0.02252 0.00000 -0.02252 1.04256 D13 -1.01377 0.00004 -0.01103 0.00000 -0.01103 -1.02480 D14 1.11113 -0.00007 -0.00341 0.00000 -0.00341 1.10773 D15 -3.06554 -0.00155 -0.01856 0.00000 -0.01856 -3.08409 D16 1.06100 -0.00063 -0.00989 0.00000 -0.00989 1.05111 D17 -3.09728 -0.00074 -0.00227 0.00000 -0.00227 -3.09955 D18 -0.99076 -0.00222 -0.01742 0.00000 -0.01742 -1.00818 D19 3.02247 -0.00143 0.00684 0.00000 0.00685 3.02932 D20 0.96565 -0.00108 0.00593 0.00000 0.00593 0.97158 D21 -1.10445 -0.00058 0.00452 0.00000 0.00451 -1.09994 D22 0.40802 0.00058 0.00753 0.00000 0.00752 0.41554 D23 -2.91945 0.00061 0.00771 0.00000 0.00770 -2.91176 D24 2.53760 -0.00034 0.01308 0.00000 0.01308 2.55068 D25 -0.78987 -0.00031 0.01325 0.00000 0.01325 -0.77662 D26 -1.74898 -0.00079 0.01573 0.00000 0.01574 -1.73324 D27 1.20673 -0.00076 0.01590 0.00000 0.01591 1.22264 D28 1.32644 0.00121 0.02865 0.00000 0.02865 1.35509 D29 -0.75317 0.00040 0.02264 0.00000 0.02264 -0.73053 D30 -2.77561 0.00055 0.01877 0.00000 0.01877 -2.75684 D31 2.68269 0.00000 -0.00361 0.00000 -0.00361 2.67908 D32 0.55472 0.00001 -0.00277 0.00000 -0.00277 0.55194 D33 -1.51854 0.00004 -0.00400 0.00000 -0.00400 -1.52254 D34 -0.64377 0.00006 -0.00354 0.00000 -0.00354 -0.64731 D35 -2.77175 0.00007 -0.00271 0.00000 -0.00271 -2.77445 D36 1.43818 0.00010 -0.00393 0.00000 -0.00393 1.43425 D37 1.80199 -0.00572 -0.16553 0.00000 -0.16553 1.63646 D38 -1.69892 0.00023 0.04692 0.00000 0.04692 -1.65200 Item Value Threshold Converged? Maximum Force 0.009555 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.302864 0.001800 NO RMS Displacement 0.037159 0.001200 NO Predicted change in Energy=-1.705121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.157884 2.649020 0.718793 2 6 0 -0.669651 1.952719 0.821091 3 1 0 -0.595354 1.464717 1.790046 4 1 0 -1.595918 2.518804 0.778131 5 6 0 -0.648830 0.931957 -0.295856 6 1 0 -0.617078 1.424733 -1.270561 7 6 0 0.523025 -0.045930 -0.224586 8 1 0 0.440277 -0.768866 -1.038738 9 6 0 1.849400 0.605789 -0.290570 10 1 0 1.948955 1.639842 0.002897 11 6 0 3.070564 -0.193718 -0.525444 12 1 0 3.850908 0.401497 -0.996319 13 1 0 2.864240 -1.062386 -1.149578 14 1 0 3.478281 -0.571736 0.417535 15 8 0 -1.899430 0.260523 -0.173002 16 8 0 -2.060110 -0.628681 -1.268306 17 1 0 -1.718514 -1.449665 -0.892108 18 8 0 0.515705 -0.799879 1.003683 19 8 0 -0.467994 -1.833877 0.907015 20 1 0 -1.220516 -1.400446 1.320743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086331 0.000000 3 H 1.765651 1.087447 0.000000 4 H 1.759630 1.086401 1.770932 0.000000 5 C 2.151419 1.513260 2.153527 2.137405 0.000000 6 H 2.461092 2.157902 3.060946 2.520368 1.092651 7 C 2.878549 2.551571 2.755280 3.474653 1.527936 8 H 3.853648 3.478208 3.750126 4.272689 2.151936 9 C 2.838103 3.065229 3.323182 4.083131 2.519438 10 H 2.176898 2.761238 3.114174 3.733589 2.709030 11 C 4.255936 4.517694 4.642290 5.552759 3.892782 12 H 4.650956 5.113191 5.353832 6.107337 4.584723 13 H 4.958801 5.046066 5.195809 6.036057 4.128912 14 H 4.635629 4.872481 4.756619 5.952222 4.450063 15 O 3.276088 2.316053 2.646556 2.469130 1.424751 16 O 4.428474 3.600358 3.985140 3.782860 2.317965 17 H 4.786971 3.951124 4.116924 4.307374 2.678034 18 O 3.479095 3.002533 2.642199 3.939985 2.458496 19 O 4.530288 3.792935 3.417117 4.498294 3.021496 20 H 4.319780 3.434649 2.969888 3.974402 2.894878 6 7 8 9 10 6 H 0.000000 7 C 2.134654 0.000000 8 H 2.446143 1.091938 0.000000 9 C 2.777510 1.479311 2.105958 0.000000 10 H 2.872715 2.219651 3.027043 1.079490 0.000000 11 C 4.095520 2.569497 2.740926 1.478384 2.213389 12 H 4.591853 3.445369 3.606099 2.132100 2.479789 13 H 4.280184 2.714790 2.444184 2.133215 3.077008 14 H 4.858756 3.069581 3.374767 2.131016 2.720631 15 O 2.050475 2.442307 2.698772 3.766531 4.091886 16 O 2.509752 2.846320 2.514814 4.214754 4.778573 17 H 3.101379 2.727739 2.268341 4.161340 4.878158 18 O 3.377022 1.441228 2.044048 2.330179 3.001336 19 O 3.922066 2.336535 2.396906 3.571623 4.327331 20 H 3.880802 2.694938 2.953689 4.005707 4.585370 11 12 13 14 15 11 C 0.000000 12 H 1.088549 0.000000 13 H 1.089357 1.771991 0.000000 14 H 1.094686 1.756421 1.753175 0.000000 15 O 5.003138 5.810689 5.039478 5.473679 0.000000 16 O 5.202389 6.006278 4.944838 5.789566 1.419927 17 H 4.964587 5.869934 4.606291 5.430709 1.864025 18 O 3.038580 4.070245 3.197039 3.028610 2.888237 19 O 4.154932 5.222307 3.991060 4.172011 2.757164 20 H 4.824725 5.859617 4.785604 4.856052 2.334741 16 17 18 19 20 16 O 0.000000 17 H 0.965519 0.000000 18 O 3.438904 3.001329 0.000000 19 O 2.952855 2.224469 1.430440 0.000000 20 H 2.829083 2.268729 1.864315 0.961937 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 0.148918 2.634919 0.748989 2 6 0 -0.676109 1.934999 0.846747 3 1 0 -0.594699 1.434118 1.808532 4 1 0 -1.604139 2.499039 0.816982 5 6 0 -0.659220 0.929533 -0.284053 6 1 0 -0.634629 1.435560 -1.252153 7 6 0 0.515674 -0.045972 -0.233029 8 1 0 0.430006 -0.758034 -1.056411 9 6 0 1.839868 0.610263 -0.298050 10 1 0 1.938389 1.640516 0.008826 11 6 0 3.061757 -0.182591 -0.551009 12 1 0 3.837661 0.421116 -1.018396 13 1 0 2.854045 -1.043290 -1.185636 14 1 0 3.476127 -0.572222 0.384311 15 8 0 -1.907246 0.253024 -0.162887 16 8 0 -2.072079 -0.621696 -1.269182 17 1 0 -1.726025 -1.446752 -0.906198 18 8 0 0.517737 -0.816517 0.984917 19 8 0 -0.463731 -1.851838 0.880078 20 1 0 -1.214930 -1.426147 1.304117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1020274 1.1771195 0.9944608 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2249469696 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.2129913433 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000627 -0.000367 0.003048 Ang= 0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000891 0.000703 -0.005441 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.838054731 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000557933 0.000755464 0.000211442 2 6 -0.000120768 0.000650395 0.000197575 3 1 0.000058090 -0.000186951 0.001090615 4 1 -0.000917304 0.000793811 0.000226910 5 6 -0.000691307 0.000613691 0.000053644 6 1 0.000076217 0.000658165 -0.001044204 7 6 0.001069091 -0.000405421 0.001869757 8 1 -0.000211406 -0.000885508 -0.000888846 9 6 0.000522920 0.001171995 -0.001025668 10 1 0.000226328 0.000995198 -0.000155856 11 6 0.000319979 0.000119836 -0.000002944 12 1 0.001086289 0.000420777 -0.000440936 13 1 -0.000005480 -0.000969225 -0.000639744 14 1 0.000668594 -0.000640299 0.000958374 15 8 -0.001062255 0.000196158 -0.000390102 16 8 -0.001299378 0.000771868 -0.000208309 17 1 0.001012937 -0.002067880 -0.000360429 18 8 0.000086645 -0.001261401 -0.001087731 19 8 0.001648272 -0.000712238 0.000346507 20 1 -0.003025396 -0.000018435 0.001289945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025396 RMS 0.000890154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717989 RMS 0.001056366 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00406 0.00587 0.00854 0.00885 Eigenvalues --- 0.00934 0.01034 0.01853 0.03708 0.04484 Eigenvalues --- 0.04629 0.04961 0.05601 0.05654 0.05748 Eigenvalues --- 0.07163 0.07331 0.07638 0.08665 0.13806 Eigenvalues --- 0.15757 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16025 0.16416 0.17520 0.18777 Eigenvalues --- 0.19557 0.21236 0.22097 0.24295 0.28929 Eigenvalues --- 0.29783 0.32237 0.33235 0.33343 0.33486 Eigenvalues --- 0.33818 0.33987 0.34014 0.34128 0.34310 Eigenvalues --- 0.34331 0.34620 0.35256 0.37484 0.38110 Eigenvalues --- 0.38281 0.41698 0.51473 0.52869 RFO step: Lambda=-4.80887653D-04 EMin= 2.63792323D-03 Quartic linear search produced a step of 0.01181. Iteration 1 RMS(Cart)= 0.03122879 RMS(Int)= 0.00037538 Iteration 2 RMS(Cart)= 0.00046659 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05287 0.00089 -0.00001 0.00140 0.00139 2.05426 R2 2.05498 0.00106 0.00000 0.00209 0.00209 2.05706 R3 2.05300 0.00119 0.00000 0.00237 0.00236 2.05536 R4 2.85965 0.00263 0.00001 0.00800 0.00801 2.86766 R5 2.06481 0.00123 0.00000 0.00293 0.00293 2.06774 R6 2.88738 0.00324 0.00002 0.01114 0.01116 2.89854 R7 2.69239 0.00162 0.00000 0.00258 0.00257 2.69496 R8 2.06346 0.00126 0.00000 0.00321 0.00321 2.06668 R9 2.79549 0.00307 0.00002 0.00875 0.00877 2.80426 R10 2.72353 0.00152 -0.00003 0.00001 -0.00002 2.72351 R11 2.03994 0.00093 -0.00001 0.00167 0.00166 2.04160 R12 2.79374 0.00231 0.00000 0.00566 0.00566 2.79940 R13 2.05706 0.00120 -0.00001 0.00238 0.00238 2.05944 R14 2.05859 0.00114 0.00000 0.00231 0.00230 2.06089 R15 2.06866 0.00130 0.00000 0.00281 0.00281 2.07147 R16 2.68327 0.00128 -0.00004 -0.00245 -0.00250 2.68078 R17 1.82457 0.00198 -0.00002 0.00153 0.00151 1.82608 R18 2.70314 0.00136 -0.00007 -0.00315 -0.00322 2.69992 R19 1.81780 0.00291 -0.00001 0.00347 0.00346 1.82126 A1 1.89600 -0.00036 -0.00001 -0.00258 -0.00259 1.89341 A2 1.88786 -0.00036 -0.00001 -0.00226 -0.00227 1.88559 A3 1.93090 0.00039 0.00002 0.00310 0.00312 1.93402 A4 1.90426 -0.00034 0.00000 -0.00211 -0.00212 1.90214 A5 1.93268 0.00031 0.00000 0.00160 0.00160 1.93427 A6 1.91137 0.00033 0.00000 0.00205 0.00206 1.91342 A7 1.93330 -0.00036 -0.00001 -0.00213 -0.00214 1.93116 A8 1.99088 0.00079 0.00000 0.00424 0.00423 1.99511 A9 1.81539 0.00025 0.00002 0.00271 0.00272 1.81811 A10 1.88384 -0.00004 -0.00001 -0.00243 -0.00244 1.88140 A11 1.89122 0.00000 -0.00001 -0.00203 -0.00204 1.88918 A12 1.94719 -0.00069 0.00001 -0.00051 -0.00051 1.94668 A13 1.90798 -0.00015 -0.00001 -0.00437 -0.00439 1.90359 A14 1.98627 0.00028 0.00002 0.00331 0.00326 1.98953 A15 1.95052 -0.00008 0.00000 0.00338 0.00330 1.95381 A16 1.90325 -0.00038 -0.00004 -0.00801 -0.00803 1.89522 A17 1.86366 -0.00018 -0.00003 -0.00688 -0.00687 1.85679 A18 1.84734 0.00048 0.00007 0.01203 0.01206 1.85940 A19 2.08584 0.00012 0.00001 0.00123 0.00123 2.08708 A20 2.10534 0.00018 -0.00001 0.00018 0.00017 2.10551 A21 2.07721 -0.00029 0.00000 -0.00116 -0.00116 2.07605 A22 1.94460 0.00036 0.00001 0.00294 0.00295 1.94755 A23 1.94531 0.00016 0.00000 0.00056 0.00055 1.94586 A24 1.93643 0.00030 0.00000 0.00136 0.00136 1.93779 A25 1.90071 -0.00025 0.00000 -0.00121 -0.00122 1.89949 A26 1.86967 -0.00032 0.00000 -0.00182 -0.00183 1.86785 A27 1.86368 -0.00029 -0.00001 -0.00216 -0.00217 1.86151 A28 1.90491 0.00079 0.00010 0.01062 0.01072 1.91563 A29 1.76389 0.00200 0.00015 0.01905 0.01920 1.78309 A30 1.90080 0.00372 0.00004 0.01324 0.01329 1.91408 A31 1.75505 0.00272 0.00012 0.02456 0.02468 1.77972 D1 -0.93421 -0.00008 0.00000 -0.00046 -0.00046 -0.93468 D2 1.19534 0.00016 -0.00002 -0.00221 -0.00224 1.19310 D3 -2.96267 -0.00006 0.00000 0.00142 0.00143 -2.96125 D4 -3.03737 -0.00009 0.00000 -0.00033 -0.00033 -3.03770 D5 -0.90782 0.00015 -0.00002 -0.00208 -0.00211 -0.90993 D6 1.21735 -0.00007 0.00000 0.00155 0.00156 1.21891 D7 1.14509 -0.00008 0.00000 -0.00005 -0.00004 1.14505 D8 -3.00854 0.00017 -0.00002 -0.00179 -0.00182 -3.01035 D9 -0.88336 -0.00006 0.00001 0.00183 0.00185 -0.88152 D10 3.10185 -0.00013 0.00010 -0.03145 -0.03136 3.07050 D11 -1.04880 -0.00054 0.00005 -0.04277 -0.04272 -1.09153 D12 1.04256 0.00023 0.00014 -0.02221 -0.02207 1.02050 D13 -1.02480 -0.00008 0.00007 -0.03313 -0.03306 -1.05787 D14 1.10773 -0.00049 0.00002 -0.04445 -0.04443 1.06330 D15 -3.08409 0.00028 0.00012 -0.02389 -0.02377 -3.10787 D16 1.05111 -0.00051 0.00006 -0.03745 -0.03739 1.01372 D17 -3.09955 -0.00092 0.00001 -0.04877 -0.04876 3.13488 D18 -1.00818 -0.00014 0.00011 -0.02821 -0.02810 -1.03628 D19 3.02932 -0.00064 -0.00004 -0.00305 -0.00309 3.02623 D20 0.97158 -0.00036 -0.00004 -0.00104 -0.00108 0.97050 D21 -1.09994 0.00010 -0.00003 0.00354 0.00351 -1.09643 D22 0.41554 0.00006 -0.00005 -0.01607 -0.01610 0.39944 D23 -2.91176 0.00005 -0.00005 -0.01472 -0.01475 -2.92651 D24 2.55068 -0.00023 -0.00008 -0.02538 -0.02545 2.52523 D25 -0.77662 -0.00023 -0.00009 -0.02403 -0.02410 -0.80072 D26 -1.73324 -0.00037 -0.00010 -0.03097 -0.03111 -1.76435 D27 1.22264 -0.00037 -0.00010 -0.02962 -0.02976 1.19289 D28 1.35509 -0.00047 -0.00018 0.00400 0.00379 1.35889 D29 -0.73053 -0.00013 -0.00015 0.01173 0.01157 -0.71895 D30 -2.75684 0.00016 -0.00012 0.01836 0.01828 -2.73857 D31 2.67908 0.00003 0.00002 0.00574 0.00576 2.68484 D32 0.55194 -0.00001 0.00002 0.00483 0.00484 0.55678 D33 -1.52254 0.00006 0.00003 0.00629 0.00631 -1.51623 D34 -0.64731 0.00007 0.00002 0.00733 0.00735 -0.63996 D35 -2.77445 0.00003 0.00002 0.00642 0.00644 -2.76802 D36 1.43425 0.00010 0.00003 0.00788 0.00791 1.44215 D37 1.63646 -0.00101 0.00106 -0.03649 -0.03543 1.60103 D38 -1.65200 -0.00052 -0.00030 0.03320 0.03290 -1.61910 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.121329 0.001800 NO RMS Displacement 0.031229 0.001200 NO Predicted change in Energy=-2.456222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.135754 2.655315 0.758583 2 6 0 -0.691306 1.954566 0.840061 3 1 0 -0.630616 1.460090 1.807921 4 1 0 -1.618611 2.520725 0.789502 5 6 0 -0.651339 0.939902 -0.287619 6 1 0 -0.606240 1.443246 -1.258130 7 6 0 0.525524 -0.040973 -0.213110 8 1 0 0.431166 -0.774097 -1.019131 9 6 0 1.857297 0.605596 -0.315281 10 1 0 1.963861 1.650269 -0.061307 11 6 0 3.076384 -0.207279 -0.533323 12 1 0 3.858752 0.368036 -1.027886 13 1 0 2.862959 -1.095725 -1.128698 14 1 0 3.490066 -0.559071 0.418886 15 8 0 -1.903330 0.263579 -0.193252 16 8 0 -2.057205 -0.616508 -1.295164 17 1 0 -1.694062 -1.442186 -0.948532 18 8 0 0.526111 -0.788947 1.018817 19 8 0 -0.447097 -1.832581 0.948221 20 1 0 -1.222224 -1.409538 1.334310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087068 0.000000 3 H 1.765502 1.088551 0.000000 4 H 1.759792 1.087652 1.771513 0.000000 5 C 2.157938 1.517498 2.159239 2.143549 0.000000 6 H 2.467144 2.161270 3.066194 2.525598 1.094203 7 C 2.892417 2.563595 2.770274 3.487813 1.533843 8 H 3.874068 3.487426 3.756488 4.281190 2.155161 9 C 2.884136 3.106430 3.380512 4.119489 2.530964 10 H 2.241498 2.820456 3.203357 3.783606 2.719395 11 C 4.302414 4.555792 4.690778 5.588814 3.907980 12 H 4.720576 5.168107 5.421146 6.159422 4.606078 13 H 5.006973 5.080657 5.230773 6.069815 4.147467 14 H 4.658227 4.896900 4.794419 5.976711 4.460639 15 O 3.283939 2.322967 2.656338 2.478221 1.426113 16 O 4.442047 3.610442 3.997069 3.792154 2.326805 17 H 4.801249 3.967683 4.141517 4.327946 2.682988 18 O 3.476067 3.006812 2.649315 3.950486 2.466188 19 O 4.529558 3.796554 3.407998 4.510977 3.042315 20 H 4.324188 3.441417 2.968008 3.987594 2.911431 6 7 8 9 10 6 H 0.000000 7 C 2.139127 0.000000 8 H 2.459664 1.093638 0.000000 9 C 2.767605 1.483951 2.105423 0.000000 10 H 2.842651 2.225344 3.023926 1.080370 0.000000 11 C 4.100158 2.576253 2.748539 1.481378 2.216075 12 H 4.598396 3.455656 3.612879 2.137771 2.483749 13 H 4.300985 2.722940 2.455415 2.137170 3.080289 14 H 4.858125 3.075119 3.386886 2.135740 2.727832 15 O 2.051347 2.447953 2.684906 3.778118 4.110411 16 O 2.519774 2.858771 2.508590 4.216282 4.778039 17 H 3.099182 2.725951 2.228884 4.148080 4.871432 18 O 3.383695 1.441218 2.040212 2.344488 3.030440 19 O 3.952766 2.346176 2.400459 3.584882 4.354550 20 H 3.903659 2.705938 2.945533 4.033034 4.632634 11 12 13 14 15 11 C 0.000000 12 H 1.089808 0.000000 13 H 1.090576 1.773235 0.000000 14 H 1.096172 1.757443 1.753932 0.000000 15 O 5.013472 5.823153 5.043835 5.490007 0.000000 16 O 5.205920 6.003276 4.946248 5.806332 1.418606 17 H 4.945154 5.840972 4.573722 5.433683 1.877198 18 O 3.041606 4.078492 3.188540 3.032785 2.911890 19 O 4.153492 5.223797 3.976558 4.171723 2.795972 20 H 4.838544 5.878440 4.780544 4.875138 2.365728 16 17 18 19 20 16 O 0.000000 17 H 0.966318 0.000000 18 O 3.472430 3.037492 0.000000 19 O 3.017293 2.303259 1.428738 0.000000 20 H 2.870579 2.331322 1.881846 0.963770 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 0.088152 2.633592 0.806858 2 6 0 -0.726733 1.917660 0.878428 3 1 0 -0.652047 1.404290 1.835411 4 1 0 -1.663536 2.469263 0.844967 5 6 0 -0.676858 0.927411 -0.270364 6 1 0 -0.645934 1.451459 -1.230414 7 6 0 0.516449 -0.035112 -0.223025 8 1 0 0.429323 -0.752825 -1.043598 9 6 0 1.836737 0.635473 -0.319290 10 1 0 1.927593 1.676278 -0.044211 11 6 0 3.067722 -0.152340 -0.561174 12 1 0 3.837493 0.446028 -1.048092 13 1 0 2.865382 -1.031667 -1.173708 14 1 0 3.492899 -0.516888 0.381123 15 8 0 -1.916932 0.228570 -0.182975 16 8 0 -2.062932 -0.630904 -1.302095 17 1 0 -1.684134 -1.457448 -0.974822 18 8 0 0.536820 -0.808367 0.993023 19 8 0 -0.419455 -1.866336 0.906241 20 1 0 -1.199104 -1.464328 1.305476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0709707 1.1637743 0.9916154 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3407574825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.3287893746 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002300 0.000297 -0.007141 Ang= -0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838157840 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000764232 0.000034090 -0.000257415 2 6 -0.000360469 -0.000878326 -0.000166690 3 1 0.000011937 -0.000143656 0.000281675 4 1 -0.000353819 0.000143937 -0.000094003 5 6 0.001277976 0.000228864 -0.000797006 6 1 0.000212094 0.000192256 -0.000220495 7 6 -0.000493706 -0.000580256 0.000085864 8 1 -0.000242620 -0.000017959 -0.000729244 9 6 -0.000684054 -0.000248982 0.000522607 10 1 -0.000272841 0.000714862 -0.000254392 11 6 -0.000121514 0.000039564 0.000346179 12 1 0.000138093 0.000258738 -0.000140102 13 1 -0.000074719 -0.000316929 -0.000231015 14 1 0.000070326 -0.000211818 0.000253553 15 8 -0.000559583 -0.000929353 0.002092271 16 8 -0.000143221 0.000854460 -0.001878666 17 1 0.000392680 -0.000479104 0.001321244 18 8 0.000172884 0.000727955 0.001462768 19 8 0.000581657 -0.000910709 -0.002296881 20 1 -0.000315334 0.001522367 0.000699749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296881 RMS 0.000723967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167929 RMS 0.000693766 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.03D-04 DEPred=-2.46D-04 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.42D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00406 0.00559 0.00757 0.00885 Eigenvalues --- 0.00933 0.00989 0.02031 0.03508 0.04451 Eigenvalues --- 0.04796 0.05075 0.05394 0.05593 0.05724 Eigenvalues --- 0.07143 0.07314 0.07658 0.08783 0.15643 Eigenvalues --- 0.15812 0.15992 0.16000 0.16000 0.16005 Eigenvalues --- 0.16007 0.16077 0.16769 0.17563 0.18904 Eigenvalues --- 0.19573 0.21878 0.22436 0.27284 0.29112 Eigenvalues --- 0.29521 0.32299 0.33331 0.33383 0.33449 Eigenvalues --- 0.33797 0.34000 0.34022 0.34138 0.34310 Eigenvalues --- 0.34326 0.34597 0.35396 0.37395 0.38112 Eigenvalues --- 0.41253 0.42042 0.51305 0.52280 RFO step: Lambda=-1.15656943D-04 EMin= 3.10158361D-03 Quartic linear search produced a step of -0.36400. Iteration 1 RMS(Cart)= 0.02640617 RMS(Int)= 0.00028345 Iteration 2 RMS(Cart)= 0.00039137 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05426 0.00062 -0.00051 0.00223 0.00172 2.05598 R2 2.05706 0.00032 -0.00076 0.00200 0.00124 2.05830 R3 2.05536 0.00038 -0.00086 0.00228 0.00142 2.05678 R4 2.86766 -0.00074 -0.00292 0.00294 0.00002 2.86768 R5 2.06774 0.00029 -0.00107 0.00229 0.00122 2.06897 R6 2.89854 -0.00159 -0.00406 0.00268 -0.00138 2.89716 R7 2.69496 0.00064 -0.00094 0.00254 0.00160 2.69657 R8 2.06668 0.00057 -0.00117 0.00287 0.00170 2.06838 R9 2.80426 -0.00078 -0.00319 0.00326 0.00007 2.80433 R10 2.72351 -0.00081 0.00001 0.00015 0.00015 2.72366 R11 2.04160 0.00060 -0.00060 0.00223 0.00163 2.04323 R12 2.79940 0.00010 -0.00206 0.00357 0.00151 2.80091 R13 2.05944 0.00030 -0.00087 0.00217 0.00130 2.06074 R14 2.06089 0.00040 -0.00084 0.00227 0.00143 2.06232 R15 2.07147 0.00031 -0.00102 0.00241 0.00138 2.07285 R16 2.68078 0.00017 0.00091 0.00063 0.00153 2.68231 R17 1.82608 0.00103 -0.00055 0.00282 0.00228 1.82835 R18 2.69992 -0.00055 0.00117 0.00002 0.00119 2.70111 R19 1.82126 0.00120 -0.00126 0.00377 0.00251 1.82377 A1 1.89341 0.00016 0.00094 -0.00123 -0.00029 1.89312 A2 1.88559 0.00035 0.00083 0.00032 0.00115 1.88674 A3 1.93402 -0.00064 -0.00113 -0.00129 -0.00242 1.93160 A4 1.90214 0.00004 0.00077 -0.00051 0.00026 1.90241 A5 1.93427 0.00011 -0.00058 0.00125 0.00067 1.93494 A6 1.91342 0.00000 -0.00075 0.00141 0.00066 1.91409 A7 1.93116 0.00008 0.00078 0.00032 0.00109 1.93226 A8 1.99511 -0.00029 -0.00154 0.00027 -0.00128 1.99384 A9 1.81811 0.00003 -0.00099 -0.00059 -0.00159 1.81652 A10 1.88140 0.00012 0.00089 0.00028 0.00117 1.88257 A11 1.88918 0.00042 0.00074 0.00399 0.00474 1.89391 A12 1.94668 -0.00033 0.00019 -0.00406 -0.00387 1.94281 A13 1.90359 0.00004 0.00160 -0.00250 -0.00091 1.90268 A14 1.98953 -0.00032 -0.00119 -0.00005 -0.00121 1.98832 A15 1.95381 -0.00074 -0.00120 -0.00161 -0.00278 1.95103 A16 1.89522 0.00031 0.00292 0.00026 0.00317 1.89840 A17 1.85679 0.00017 0.00250 -0.00139 0.00109 1.85788 A18 1.85940 0.00060 -0.00439 0.00536 0.00098 1.86038 A19 2.08708 -0.00023 -0.00045 -0.00023 -0.00068 2.08639 A20 2.10551 -0.00008 -0.00006 0.00022 0.00016 2.10567 A21 2.07605 0.00031 0.00042 0.00047 0.00089 2.07694 A22 1.94755 -0.00018 -0.00107 0.00067 -0.00040 1.94715 A23 1.94586 0.00001 -0.00020 0.00036 0.00016 1.94602 A24 1.93779 0.00008 -0.00049 0.00120 0.00071 1.93850 A25 1.89949 0.00006 0.00044 -0.00060 -0.00015 1.89934 A26 1.86785 0.00009 0.00066 -0.00049 0.00017 1.86802 A27 1.86151 -0.00005 0.00079 -0.00129 -0.00050 1.86101 A28 1.91563 -0.00127 -0.00390 -0.00101 -0.00491 1.91072 A29 1.78309 -0.00185 -0.00699 -0.00101 -0.00800 1.77509 A30 1.91408 -0.00417 -0.00484 -0.00287 -0.00771 1.90637 A31 1.77972 -0.00220 -0.00898 0.00188 -0.00710 1.77262 D1 -0.93468 0.00006 0.00017 -0.00716 -0.00699 -0.94167 D2 1.19310 0.00007 0.00081 -0.00635 -0.00553 1.18757 D3 -2.96125 -0.00049 -0.00052 -0.01164 -0.01216 -2.97340 D4 -3.03770 0.00021 0.00012 -0.00558 -0.00546 -3.04317 D5 -0.90993 0.00022 0.00077 -0.00477 -0.00401 -0.91393 D6 1.21891 -0.00034 -0.00057 -0.01006 -0.01063 1.20828 D7 1.14505 0.00009 0.00002 -0.00666 -0.00665 1.13840 D8 -3.01035 0.00011 0.00066 -0.00586 -0.00519 -3.01555 D9 -0.88152 -0.00045 -0.00067 -0.01114 -0.01182 -0.89333 D10 3.07050 -0.00005 0.01141 0.01688 0.02830 3.09880 D11 -1.09153 0.00016 0.01555 0.01535 0.03090 -1.06063 D12 1.02050 0.00015 0.00803 0.02116 0.02919 1.04969 D13 -1.05787 -0.00005 0.01203 0.01769 0.02973 -1.02814 D14 1.06330 0.00016 0.01617 0.01615 0.03232 1.09562 D15 -3.10787 0.00015 0.00865 0.02196 0.03061 -3.07725 D16 1.01372 0.00035 0.01361 0.02039 0.03399 1.04771 D17 3.13488 0.00056 0.01775 0.01885 0.03659 -3.11171 D18 -1.03628 0.00055 0.01023 0.02466 0.03488 -1.00140 D19 3.02623 0.00051 0.00113 0.01039 0.01151 3.03774 D20 0.97050 0.00021 0.00039 0.00850 0.00889 0.97939 D21 -1.09643 -0.00001 -0.00128 0.00803 0.00676 -1.08967 D22 0.39944 -0.00048 0.00586 -0.02315 -0.01730 0.38215 D23 -2.92651 -0.00042 0.00537 -0.02026 -0.01490 -2.94141 D24 2.52523 -0.00041 0.00926 -0.02621 -0.01695 2.50828 D25 -0.80072 -0.00036 0.00877 -0.02332 -0.01455 -0.81528 D26 -1.76435 0.00024 0.01132 -0.02501 -0.01367 -1.77802 D27 1.19289 0.00029 0.01083 -0.02212 -0.01127 1.18161 D28 1.35889 -0.00029 -0.00138 -0.01752 -0.01889 1.34000 D29 -0.71895 -0.00003 -0.00421 -0.01271 -0.01692 -0.73587 D30 -2.73857 -0.00075 -0.00665 -0.01486 -0.02153 -2.76009 D31 2.68484 0.00001 -0.00210 0.00417 0.00208 2.68691 D32 0.55678 0.00006 -0.00176 0.00421 0.00244 0.55923 D33 -1.51623 0.00006 -0.00230 0.00480 0.00250 -1.51373 D34 -0.63996 0.00001 -0.00268 0.00697 0.00430 -0.63567 D35 -2.76802 0.00006 -0.00234 0.00701 0.00467 -2.76335 D36 1.44215 0.00006 -0.00288 0.00760 0.00472 1.44688 D37 1.60103 0.00037 0.01289 -0.04319 -0.03030 1.57074 D38 -1.61910 -0.00011 -0.01197 -0.00792 -0.01989 -1.63899 Item Value Threshold Converged? Maximum Force 0.004168 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.092034 0.001800 NO RMS Displacement 0.026315 0.001200 NO Predicted change in Energy=-1.065973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.154905 2.652570 0.736453 2 6 0 -0.676215 1.957209 0.833452 3 1 0 -0.604681 1.467199 1.803576 4 1 0 -1.601702 2.528531 0.792427 5 6 0 -0.655323 0.937324 -0.290041 6 1 0 -0.626630 1.435394 -1.264618 7 6 0 0.521612 -0.043201 -0.228181 8 1 0 0.429365 -0.763222 -1.047371 9 6 0 1.852428 0.607997 -0.312401 10 1 0 1.951853 1.653125 -0.053781 11 6 0 3.077173 -0.200240 -0.521203 12 1 0 3.863996 0.381432 -1.002608 13 1 0 2.873773 -1.085692 -1.125857 14 1 0 3.480910 -0.558254 0.433795 15 8 0 -1.903792 0.257662 -0.165134 16 8 0 -2.065759 -0.638524 -1.253879 17 1 0 -1.665439 -1.446857 -0.903964 18 8 0 0.515235 -0.810262 0.992032 19 8 0 -0.478368 -1.833630 0.899518 20 1 0 -1.237498 -1.404143 1.312653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087977 0.000000 3 H 1.766587 1.089205 0.000000 4 H 1.761870 1.088402 1.772823 0.000000 5 C 2.156902 1.517511 2.160224 2.144601 0.000000 6 H 2.469129 2.162556 3.068438 2.525302 1.094850 7 C 2.886550 2.561932 2.770900 3.487680 1.533112 8 H 3.863288 3.487198 3.764563 4.283192 2.154519 9 C 2.856914 3.086647 3.354546 4.103671 2.529382 10 H 2.202813 2.790411 3.165472 3.756350 2.713956 11 C 4.273157 4.536253 4.662725 5.573480 3.908837 12 H 4.683989 5.144677 5.387266 6.140525 4.608797 13 H 4.983477 5.069571 5.215216 6.064017 4.152794 14 H 4.632850 4.875342 4.761388 5.957332 4.457478 15 O 3.284308 2.322193 2.650753 2.482948 1.426961 16 O 4.441178 3.609101 3.989592 3.799072 2.324136 17 H 4.775973 3.947764 4.116759 4.322674 2.661119 18 O 3.490897 3.017217 2.664516 3.958384 2.463326 19 O 4.533610 3.796574 3.424726 4.505752 3.020687 20 H 4.327552 3.441418 2.980951 3.983617 2.896554 6 7 8 9 10 6 H 0.000000 7 C 2.139838 0.000000 8 H 2.448722 1.094537 0.000000 9 C 2.781553 1.483989 2.108443 0.000000 10 H 2.856941 2.225652 3.023892 1.081231 0.000000 11 C 4.116567 2.577094 2.757660 1.482175 2.218059 12 H 4.620088 3.457106 3.620625 2.138719 2.484706 13 H 4.316012 2.724935 2.466836 2.138560 3.082272 14 H 4.871461 3.075863 3.398204 2.137499 2.732387 15 O 2.055982 2.444807 2.695212 3.775396 4.101917 16 O 2.524349 2.846217 2.506758 4.218102 4.778398 17 H 3.084893 2.685168 2.208195 4.116766 4.839163 18 O 3.382203 1.441299 2.041752 2.345441 3.037412 19 O 3.923263 2.340364 2.400027 3.586489 4.355711 20 H 3.883099 2.705697 2.959547 4.029535 4.624498 11 12 13 14 15 11 C 0.000000 12 H 1.090497 0.000000 13 H 1.091331 1.774312 0.000000 14 H 1.096904 1.758698 1.754799 0.000000 15 O 5.014626 5.829585 5.054970 5.479001 0.000000 16 O 5.213315 6.022079 4.961383 5.798295 1.419418 17 H 4.918631 5.824691 4.558961 5.391115 1.872983 18 O 3.037356 4.075895 3.181826 3.028261 2.886380 19 O 4.162725 5.232658 3.987280 4.185614 2.745691 20 H 4.840329 5.879961 4.790645 4.873529 2.321507 16 17 18 19 20 16 O 0.000000 17 H 0.967522 0.000000 18 O 3.425659 2.958951 0.000000 19 O 2.930053 2.193463 1.429367 0.000000 20 H 2.803440 2.257952 1.878181 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 0.142423 2.645400 0.748411 2 6 0 -0.686204 1.946545 0.841541 3 1 0 -0.612288 1.450618 1.808475 4 1 0 -1.613702 2.514889 0.804783 5 6 0 -0.662549 0.933914 -0.288441 6 1 0 -0.636271 1.438278 -1.259845 7 6 0 0.517834 -0.042879 -0.233626 8 1 0 0.427519 -0.757986 -1.057324 9 6 0 1.846317 0.613475 -0.314597 10 1 0 1.942285 1.657274 -0.049391 11 6 0 3.073719 -0.189145 -0.529372 12 1 0 3.858178 0.398319 -1.007594 13 1 0 2.872979 -1.071432 -1.139517 14 1 0 3.479367 -0.551824 0.423052 15 8 0 -1.908558 0.249125 -0.167021 16 8 0 -2.068167 -0.640667 -1.261344 17 1 0 -1.664793 -1.449813 -0.916856 18 8 0 0.514979 -0.817713 0.981680 19 8 0 -0.475122 -1.843926 0.883321 20 1 0 -1.235453 -1.419726 1.299696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0997900 1.1745359 0.9897739 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.5249630289 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.5130333070 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005366 0.001382 0.006817 Ang= 1.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838221308 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048442 -0.000059874 -0.000014027 2 6 -0.000050886 -0.000172435 -0.000153034 3 1 -0.000029702 -0.000036660 -0.000113854 4 1 0.000101303 -0.000122753 -0.000031035 5 6 0.000308847 0.000431655 0.000373254 6 1 -0.000150664 -0.000109816 0.000171800 7 6 0.000083511 -0.000124680 -0.000096469 8 1 0.000214784 0.000252165 -0.000259696 9 6 -0.000143251 -0.000403227 0.000509231 10 1 -0.000120295 -0.000096245 -0.000478649 11 6 -0.000049494 0.000033748 0.000225714 12 1 -0.000186122 -0.000001295 0.000077154 13 1 -0.000032414 0.000087829 0.000030571 14 1 -0.000147854 -0.000004252 -0.000145927 15 8 0.000058886 0.000140740 0.000036289 16 8 -0.000577034 0.000601692 -0.001201946 17 1 -0.000032613 -0.000432228 0.000655861 18 8 0.000179421 0.000512864 0.000411030 19 8 0.000300574 -0.000964370 -0.000082532 20 1 0.000321445 0.000467143 0.000086263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201946 RMS 0.000322582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227887 RMS 0.000396839 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -6.35D-05 DEPred=-1.07D-04 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1213D-01 3.5734D-01 Trust test= 5.95D-01 RLast= 1.19D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00360 0.00409 0.00523 0.00619 0.00885 Eigenvalues --- 0.00932 0.01405 0.01952 0.03564 0.04494 Eigenvalues --- 0.04887 0.05087 0.05587 0.05724 0.05935 Eigenvalues --- 0.07144 0.07306 0.07739 0.09024 0.15752 Eigenvalues --- 0.15928 0.15948 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16451 0.16722 0.17816 0.19006 Eigenvalues --- 0.20098 0.22062 0.25394 0.27438 0.28786 Eigenvalues --- 0.30208 0.32885 0.33340 0.33501 0.33611 Eigenvalues --- 0.33789 0.33946 0.34010 0.34181 0.34309 Eigenvalues --- 0.34333 0.34996 0.35761 0.37707 0.38060 Eigenvalues --- 0.40645 0.41804 0.49615 0.52161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.12275141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69816 0.30184 Iteration 1 RMS(Cart)= 0.02191392 RMS(Int)= 0.00024829 Iteration 2 RMS(Cart)= 0.00029646 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 -0.00007 -0.00052 0.00157 0.00105 2.05703 R2 2.05830 -0.00009 -0.00037 0.00122 0.00085 2.05915 R3 2.05678 -0.00015 -0.00043 0.00133 0.00090 2.05768 R4 2.86768 -0.00049 -0.00001 0.00015 0.00014 2.86782 R5 2.06897 -0.00021 -0.00037 0.00123 0.00086 2.06983 R6 2.89716 0.00049 0.00042 0.00116 0.00157 2.89873 R7 2.69657 0.00029 -0.00048 0.00190 0.00142 2.69799 R8 2.06838 0.00001 -0.00051 0.00217 0.00166 2.07003 R9 2.80433 -0.00079 -0.00002 0.00008 0.00006 2.80439 R10 2.72366 0.00034 -0.00005 -0.00026 -0.00031 2.72335 R11 2.04323 -0.00022 -0.00049 0.00137 0.00088 2.04411 R12 2.80091 -0.00044 -0.00045 0.00143 0.00097 2.80188 R13 2.06074 -0.00017 -0.00039 0.00116 0.00077 2.06151 R14 2.06232 -0.00008 -0.00043 0.00144 0.00101 2.06333 R15 2.07285 -0.00018 -0.00042 0.00131 0.00089 2.07374 R16 2.68231 0.00038 -0.00046 0.00017 -0.00030 2.68202 R17 1.82835 0.00059 -0.00069 0.00248 0.00179 1.83014 R18 2.70111 -0.00008 -0.00036 -0.00142 -0.00178 2.69933 R19 1.82377 -0.00001 -0.00076 0.00260 0.00184 1.82562 A1 1.89312 0.00006 0.00009 -0.00055 -0.00046 1.89266 A2 1.88674 0.00005 -0.00035 0.00107 0.00072 1.88746 A3 1.93160 0.00001 0.00073 -0.00182 -0.00109 1.93051 A4 1.90241 0.00006 -0.00008 0.00003 -0.00005 1.90236 A5 1.93494 -0.00011 -0.00020 0.00047 0.00027 1.93521 A6 1.91409 -0.00006 -0.00020 0.00082 0.00062 1.91471 A7 1.93226 0.00031 -0.00033 0.00007 -0.00026 1.93200 A8 1.99384 -0.00068 0.00039 -0.00222 -0.00183 1.99201 A9 1.81652 -0.00039 0.00048 -0.00140 -0.00091 1.81561 A10 1.88257 -0.00001 -0.00035 0.00044 0.00008 1.88265 A11 1.89391 -0.00046 -0.00143 0.00186 0.00043 1.89434 A12 1.94281 0.00123 0.00117 0.00143 0.00259 1.94541 A13 1.90268 0.00015 0.00027 0.00036 0.00063 1.90331 A14 1.98832 -0.00044 0.00037 -0.00337 -0.00301 1.98531 A15 1.95103 0.00094 0.00084 0.00056 0.00139 1.95243 A16 1.89840 -0.00001 -0.00096 -0.00036 -0.00132 1.89707 A17 1.85788 0.00013 -0.00033 0.00302 0.00269 1.86057 A18 1.86038 -0.00075 -0.00030 0.00020 -0.00010 1.86028 A19 2.08639 0.00006 0.00021 -0.00005 0.00015 2.08654 A20 2.10567 -0.00019 -0.00005 -0.00033 -0.00038 2.10529 A21 2.07694 0.00014 -0.00027 0.00150 0.00122 2.07816 A22 1.94715 -0.00013 0.00012 -0.00020 -0.00008 1.94707 A23 1.94602 -0.00006 -0.00005 -0.00010 -0.00015 1.94587 A24 1.93850 -0.00001 -0.00021 0.00086 0.00064 1.93914 A25 1.89934 0.00008 0.00005 -0.00010 -0.00005 1.89929 A26 1.86802 0.00011 -0.00005 0.00038 0.00032 1.86834 A27 1.86101 0.00002 0.00015 -0.00086 -0.00071 1.86031 A28 1.91072 0.00094 0.00148 -0.00038 0.00110 1.91182 A29 1.77509 -0.00065 0.00241 -0.00544 -0.00303 1.77206 A30 1.90637 0.00091 0.00233 -0.00333 -0.00100 1.90537 A31 1.77262 -0.00105 0.00214 -0.00537 -0.00322 1.76940 D1 -0.94167 -0.00012 0.00211 -0.00839 -0.00628 -0.94795 D2 1.18757 -0.00038 0.00167 -0.00937 -0.00770 1.17987 D3 -2.97340 0.00048 0.00367 -0.00983 -0.00616 -2.97957 D4 -3.04317 -0.00013 0.00165 -0.00681 -0.00516 -3.04832 D5 -0.91393 -0.00039 0.00121 -0.00778 -0.00657 -0.92051 D6 1.20828 0.00047 0.00321 -0.00824 -0.00504 1.20325 D7 1.13840 -0.00010 0.00201 -0.00768 -0.00567 1.13273 D8 -3.01555 -0.00036 0.00157 -0.00866 -0.00709 -3.02264 D9 -0.89333 0.00051 0.00357 -0.00912 -0.00555 -0.89888 D10 3.09880 0.00018 -0.00854 -0.00826 -0.01680 3.08200 D11 -1.06063 -0.00003 -0.00933 -0.01075 -0.02008 -1.08070 D12 1.04969 -0.00063 -0.00881 -0.01254 -0.02135 1.02834 D13 -1.02814 0.00011 -0.00897 -0.00935 -0.01832 -1.04646 D14 1.09562 -0.00009 -0.00976 -0.01184 -0.02160 1.07402 D15 -3.07725 -0.00070 -0.00924 -0.01363 -0.02287 -3.10012 D16 1.04771 0.00027 -0.01026 -0.00597 -0.01623 1.03148 D17 -3.11171 0.00006 -0.01104 -0.00846 -0.01951 -3.13122 D18 -1.00140 -0.00054 -0.01053 -0.01025 -0.02078 -1.02218 D19 3.03774 -0.00018 -0.00348 -0.00440 -0.00788 3.02987 D20 0.97939 -0.00013 -0.00268 -0.00463 -0.00731 0.97208 D21 -1.08967 -0.00056 -0.00204 -0.00718 -0.00922 -1.09889 D22 0.38215 -0.00003 0.00522 -0.03279 -0.02757 0.35457 D23 -2.94141 0.00005 0.00450 -0.02554 -0.02105 -2.96245 D24 2.50828 -0.00015 0.00512 -0.03487 -0.02975 2.47853 D25 -0.81528 -0.00006 0.00439 -0.02762 -0.02323 -0.83850 D26 -1.77802 -0.00039 0.00413 -0.03144 -0.02731 -1.80533 D27 1.18161 -0.00031 0.00340 -0.02419 -0.02079 1.16083 D28 1.34000 0.00071 0.00570 0.00187 0.00757 1.34757 D29 -0.73587 -0.00007 0.00511 -0.00076 0.00435 -0.73152 D30 -2.76009 0.00024 0.00650 -0.00187 0.00463 -2.75547 D31 2.68691 -0.00002 -0.00063 0.00330 0.00267 2.68958 D32 0.55923 0.00000 -0.00074 0.00363 0.00289 0.56212 D33 -1.51373 0.00002 -0.00075 0.00421 0.00346 -1.51027 D34 -0.63567 0.00005 -0.00130 0.01035 0.00905 -0.62661 D35 -2.76335 0.00008 -0.00141 0.01068 0.00928 -2.75407 D36 1.44688 0.00010 -0.00143 0.01126 0.00984 1.45672 D37 1.57074 0.00070 0.00914 0.03266 0.04180 1.61254 D38 -1.63899 -0.00001 0.00600 -0.01368 -0.00768 -1.64667 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.093913 0.001800 NO RMS Displacement 0.021987 0.001200 NO Predicted change in Energy=-5.815215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158576 2.637317 0.758722 2 6 0 -0.678942 1.947036 0.842260 3 1 0 -0.618870 1.447567 1.808836 4 1 0 -1.600572 2.525277 0.798754 5 6 0 -0.654262 0.937585 -0.290643 6 1 0 -0.619279 1.445124 -1.260629 7 6 0 0.522851 -0.044128 -0.230401 8 1 0 0.426262 -0.768711 -1.046233 9 6 0 1.851650 0.609191 -0.329305 10 1 0 1.946221 1.662814 -0.103478 11 6 0 3.079561 -0.200778 -0.515200 12 1 0 3.866608 0.371696 -1.008051 13 1 0 2.880141 -1.101145 -1.099787 14 1 0 3.481500 -0.536107 0.449284 15 8 0 -1.905885 0.260050 -0.177743 16 8 0 -2.071174 -0.618542 -1.280040 17 1 0 -1.708876 -1.443882 -0.925801 18 8 0 0.527342 -0.802183 0.995243 19 8 0 -0.460179 -1.831067 0.914019 20 1 0 -1.216829 -1.402696 1.335062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088532 0.000000 3 H 1.767106 1.089655 0.000000 4 H 1.763167 1.088879 1.773545 0.000000 5 C 2.156608 1.517586 2.160820 2.145473 0.000000 6 H 2.470660 2.162780 3.069466 2.524030 1.095305 7 C 2.881182 2.561180 2.772574 3.488542 1.533944 8 H 3.864006 3.487572 3.762393 4.285136 2.156361 9 C 2.857201 3.092942 3.373127 4.106305 2.527634 10 H 2.211045 2.804760 3.206706 3.760000 2.706196 11 C 4.267295 4.536754 4.668679 5.573284 3.909952 12 H 4.690845 5.154354 5.404800 6.147562 4.612285 13 H 4.983680 5.072477 5.215275 6.068953 4.159704 14 H 4.605236 4.861039 4.753564 5.943203 4.452391 15 O 3.284869 2.322007 2.648226 2.485562 1.427712 16 O 4.441728 3.608969 3.989881 3.798217 2.325528 17 H 4.793869 3.960446 4.126358 4.328978 2.680863 18 O 3.467289 3.006116 2.652755 3.954569 2.465052 19 O 4.513694 3.785112 3.402252 4.504611 3.025610 20 H 4.306462 3.428248 2.950596 3.982946 2.904534 6 7 8 9 10 6 H 0.000000 7 C 2.140959 0.000000 8 H 2.457679 1.095414 0.000000 9 C 2.769773 1.484020 2.108158 0.000000 10 H 2.822796 2.226150 3.018505 1.081694 0.000000 11 C 4.116561 2.577288 2.764876 1.482690 2.219673 12 H 4.619440 3.458087 3.624634 2.139429 2.484578 13 H 4.330739 2.725790 2.476874 2.139319 3.082906 14 H 4.864717 3.075324 3.409568 2.138766 2.738226 15 O 2.057280 2.448276 2.692867 3.776764 4.100242 16 O 2.523310 2.856687 2.512848 4.218978 4.767426 17 H 3.105751 2.724609 2.242582 4.153103 4.866981 18 O 3.384389 1.441135 2.044251 2.345251 3.049036 19 O 3.935459 2.338631 2.399368 3.584030 4.362713 20 H 3.899329 2.706080 2.961799 4.029067 4.633750 11 12 13 14 15 11 C 0.000000 12 H 1.090905 0.000000 13 H 1.091866 1.775048 0.000000 14 H 1.097374 1.759614 1.755141 0.000000 15 O 5.018058 5.832972 5.060540 5.481874 0.000000 16 O 5.223943 6.025928 4.978044 5.816317 1.419262 17 H 4.964174 5.864223 4.605085 5.445633 1.871307 18 O 3.026045 4.067171 3.164521 3.015944 2.902555 19 O 4.150935 5.221839 3.968115 4.174893 2.766727 20 H 4.829808 5.871966 4.775415 4.859000 2.351191 16 17 18 19 20 16 O 0.000000 17 H 0.968469 0.000000 18 O 3.458746 3.017094 0.000000 19 O 2.979836 2.257010 1.428424 0.000000 20 H 2.860693 2.314154 1.875693 0.966074 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 0.132389 2.622631 0.791389 2 6 0 -0.698158 1.923432 0.870218 3 1 0 -0.627818 1.411403 1.829501 4 1 0 -1.625376 2.493524 0.839878 5 6 0 -0.670653 0.929816 -0.276533 6 1 0 -0.646040 1.450854 -1.239657 7 6 0 0.515890 -0.041520 -0.236440 8 1 0 0.421320 -0.755775 -1.061563 9 6 0 1.837944 0.625551 -0.333932 10 1 0 1.924000 1.676835 -0.094228 11 6 0 3.072250 -0.170228 -0.537883 12 1 0 3.851051 0.416293 -1.027308 13 1 0 2.877839 -1.064366 -1.133611 14 1 0 3.482895 -0.514898 0.419616 15 8 0 -1.915229 0.239067 -0.165818 16 8 0 -2.078724 -0.625911 -1.279095 17 1 0 -1.706695 -1.452568 -0.938264 18 8 0 0.534568 -0.816159 0.978655 19 8 0 -0.443774 -1.853075 0.888952 20 1 0 -1.201926 -1.437623 1.320119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0939365 1.1672503 0.9903215 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.9045364462 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.8925730468 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003890 -0.002152 -0.003015 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838279250 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000286347 -0.000270303 0.000106734 2 6 -0.000022860 0.000126982 -0.000059429 3 1 -0.000010654 0.000114890 -0.000426955 4 1 0.000394451 -0.000276077 -0.000053324 5 6 0.000212354 -0.000179164 0.000328770 6 1 -0.000215695 -0.000338300 0.000409734 7 6 -0.000077389 0.000137284 -0.000351002 8 1 -0.000081600 0.000323187 0.000336803 9 6 0.000177114 -0.000212678 0.000603939 10 1 -0.000095109 -0.000370743 -0.000558230 11 6 0.000039245 0.000050481 0.000249848 12 1 -0.000400033 -0.000152146 0.000197763 13 1 -0.000023901 0.000352175 0.000191978 14 1 -0.000288449 0.000109062 -0.000427345 15 8 0.000301284 0.000952309 0.000281235 16 8 0.000462873 -0.001100739 0.000058021 17 1 -0.000252751 0.000730781 -0.000362057 18 8 0.000563274 0.000690115 -0.000417753 19 8 -0.001292625 -0.000179926 0.000575645 20 1 0.000896818 -0.000507190 -0.000684372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292625 RMS 0.000426197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225148 RMS 0.000310157 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -5.79D-05 DEPred=-5.82D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 3.5676D-01 3.0258D-01 Trust test= 9.96D-01 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00204 0.00405 0.00435 0.00624 0.00885 Eigenvalues --- 0.00932 0.01462 0.02152 0.03751 0.04604 Eigenvalues --- 0.04902 0.05192 0.05595 0.05724 0.06072 Eigenvalues --- 0.07143 0.07300 0.07761 0.09044 0.15764 Eigenvalues --- 0.15916 0.15981 0.15999 0.16000 0.16004 Eigenvalues --- 0.16072 0.16410 0.17038 0.17817 0.19158 Eigenvalues --- 0.20236 0.22030 0.24930 0.27878 0.29820 Eigenvalues --- 0.30241 0.33339 0.33440 0.33623 0.33777 Eigenvalues --- 0.33944 0.34008 0.34133 0.34217 0.34313 Eigenvalues --- 0.34383 0.35047 0.37441 0.37817 0.39544 Eigenvalues --- 0.41841 0.42681 0.51917 0.60976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.38721676D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03440 0.02447 -0.05887 Iteration 1 RMS(Cart)= 0.02268122 RMS(Int)= 0.00031903 Iteration 2 RMS(Cart)= 0.00043027 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00040 0.00014 0.00014 0.00028 2.05730 R2 2.05915 -0.00043 0.00010 -0.00008 0.00002 2.05917 R3 2.05768 -0.00048 0.00011 -0.00010 0.00001 2.05770 R4 2.86782 -0.00053 0.00001 -0.00062 -0.00062 2.86721 R5 2.06983 -0.00053 0.00010 -0.00021 -0.00011 2.06972 R6 2.89873 -0.00061 -0.00003 -0.00016 -0.00019 2.89855 R7 2.69799 -0.00072 0.00014 -0.00004 0.00010 2.69809 R8 2.07003 -0.00046 0.00016 0.00080 0.00096 2.07099 R9 2.80439 -0.00065 0.00001 -0.00057 -0.00057 2.80383 R10 2.72335 -0.00044 0.00000 -0.00205 -0.00205 2.72130 R11 2.04411 -0.00049 0.00013 -0.00016 -0.00003 2.04407 R12 2.80188 -0.00078 0.00012 -0.00053 -0.00041 2.80147 R13 2.06151 -0.00046 0.00010 -0.00021 -0.00010 2.06141 R14 2.06333 -0.00039 0.00012 0.00024 0.00036 2.06369 R15 2.07374 -0.00052 0.00011 -0.00022 -0.00011 2.07363 R16 2.68202 0.00044 0.00008 0.00021 0.00029 2.68230 R17 1.83014 -0.00085 0.00020 0.00025 0.00044 1.83059 R18 2.69933 0.00077 0.00001 -0.00096 -0.00096 2.69838 R19 1.82562 -0.00123 0.00021 0.00022 0.00043 1.82604 A1 1.89266 0.00000 -0.00003 -0.00091 -0.00094 1.89171 A2 1.88746 0.00002 0.00009 0.00093 0.00102 1.88849 A3 1.93051 0.00011 -0.00018 -0.00017 -0.00035 1.93016 A4 1.90236 0.00010 0.00001 0.00017 0.00018 1.90254 A5 1.93521 -0.00014 0.00005 -0.00054 -0.00049 1.93472 A6 1.91471 -0.00009 0.00006 0.00055 0.00061 1.91532 A7 1.93200 0.00005 0.00006 0.00078 0.00083 1.93283 A8 1.99201 0.00003 -0.00014 -0.00063 -0.00077 1.99123 A9 1.81561 -0.00002 -0.00013 -0.00010 -0.00022 1.81538 A10 1.88265 -0.00004 0.00007 0.00020 0.00027 1.88292 A11 1.89434 -0.00008 0.00029 -0.00042 -0.00012 1.89422 A12 1.94541 0.00005 -0.00014 0.00017 0.00003 1.94544 A13 1.90331 0.00007 -0.00003 -0.00003 -0.00006 1.90325 A14 1.98531 -0.00016 -0.00017 -0.00213 -0.00231 1.98300 A15 1.95243 0.00021 -0.00012 0.00036 0.00025 1.95268 A16 1.89707 0.00009 0.00014 -0.00061 -0.00047 1.89660 A17 1.86057 -0.00013 0.00016 0.00009 0.00025 1.86082 A18 1.86028 -0.00008 0.00005 0.00245 0.00250 1.86279 A19 2.08654 0.00011 -0.00004 0.00137 0.00129 2.08783 A20 2.10529 -0.00018 0.00000 -0.00094 -0.00098 2.10431 A21 2.07816 0.00009 0.00009 0.00203 0.00208 2.08024 A22 1.94707 -0.00011 -0.00003 -0.00026 -0.00029 1.94678 A23 1.94587 -0.00012 0.00000 -0.00096 -0.00096 1.94491 A24 1.93914 -0.00004 0.00006 0.00071 0.00077 1.93991 A25 1.89929 0.00011 -0.00001 0.00030 0.00029 1.89958 A26 1.86834 0.00013 0.00002 0.00113 0.00115 1.86949 A27 1.86031 0.00006 -0.00005 -0.00086 -0.00091 1.85939 A28 1.91182 -0.00053 -0.00025 -0.00023 -0.00048 1.91135 A29 1.77206 0.00005 -0.00057 0.00080 0.00022 1.77228 A30 1.90537 -0.00001 -0.00049 -0.00036 -0.00085 1.90453 A31 1.76940 0.00004 -0.00053 0.00020 -0.00033 1.76906 D1 -0.94795 -0.00007 -0.00063 -0.01191 -0.01254 -0.96049 D2 1.17987 -0.00005 -0.00059 -0.01152 -0.01211 1.16776 D3 -2.97957 0.00002 -0.00093 -0.01174 -0.01267 -2.99223 D4 -3.04832 -0.00005 -0.00050 -0.01030 -0.01080 -3.05912 D5 -0.92051 -0.00004 -0.00046 -0.00991 -0.01037 -0.93088 D6 1.20325 0.00003 -0.00080 -0.01013 -0.01092 1.19232 D7 1.13273 -0.00003 -0.00059 -0.01052 -0.01111 1.12163 D8 -3.02264 -0.00001 -0.00055 -0.01013 -0.01068 -3.03331 D9 -0.89888 0.00006 -0.00089 -0.01034 -0.01123 -0.91011 D10 3.08200 0.00001 0.00109 -0.00429 -0.00320 3.07880 D11 -1.08070 0.00007 0.00113 -0.00653 -0.00540 -1.08611 D12 1.02834 0.00001 0.00098 -0.00460 -0.00362 1.02472 D13 -1.04646 0.00007 0.00112 -0.00357 -0.00245 -1.04891 D14 1.07402 0.00013 0.00116 -0.00582 -0.00466 1.06937 D15 -3.10012 0.00007 0.00102 -0.00388 -0.00287 -3.10299 D16 1.03148 -0.00002 0.00144 -0.00386 -0.00241 1.02907 D17 -3.13122 0.00004 0.00148 -0.00610 -0.00462 -3.13584 D18 -1.02218 -0.00003 0.00134 -0.00417 -0.00283 -1.02501 D19 3.02987 0.00013 0.00041 0.00270 0.00311 3.03297 D20 0.97208 0.00012 0.00027 0.00205 0.00232 0.97440 D21 -1.09889 0.00019 0.00008 0.00197 0.00205 -1.09684 D22 0.35457 -0.00018 -0.00197 -0.05368 -0.05565 0.29892 D23 -2.96245 -0.00009 -0.00160 -0.03728 -0.03888 -3.00134 D24 2.47853 -0.00014 -0.00202 -0.05559 -0.05761 2.42091 D25 -0.83850 -0.00004 -0.00166 -0.03919 -0.04084 -0.87934 D26 -1.80533 -0.00028 -0.00174 -0.05454 -0.05628 -1.86161 D27 1.16083 -0.00019 -0.00138 -0.03813 -0.03951 1.12132 D28 1.34757 0.00029 -0.00085 0.00532 0.00446 1.35203 D29 -0.73152 0.00018 -0.00085 0.00509 0.00424 -0.72728 D30 -2.75547 0.00017 -0.00111 0.00458 0.00347 -2.75200 D31 2.68958 -0.00005 0.00021 0.00186 0.00207 2.69165 D32 0.56212 -0.00002 0.00024 0.00234 0.00258 0.56470 D33 -1.51027 0.00001 0.00027 0.00358 0.00385 -1.50643 D34 -0.62661 0.00005 0.00056 0.01812 0.01869 -0.60792 D35 -2.75407 0.00008 0.00059 0.01860 0.01920 -2.73487 D36 1.45672 0.00011 0.00062 0.01984 0.02046 1.47718 D37 1.61254 -0.00014 -0.00035 -0.00159 -0.00194 1.61060 D38 -1.64667 0.00029 -0.00144 0.00099 -0.00044 -1.64711 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.132643 0.001800 NO RMS Displacement 0.022699 0.001200 NO Predicted change in Energy=-2.831792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.171811 2.623593 0.773137 2 6 0 -0.673204 1.941560 0.850597 3 1 0 -0.618738 1.434810 1.813724 4 1 0 -1.589201 2.528921 0.810206 5 6 0 -0.656325 0.939533 -0.288585 6 1 0 -0.626706 1.452371 -1.255896 7 6 0 0.520176 -0.043423 -0.240376 8 1 0 0.416826 -0.765368 -1.058396 9 6 0 1.846944 0.611648 -0.349904 10 1 0 1.934264 1.675293 -0.173669 11 6 0 3.078494 -0.200011 -0.498964 12 1 0 3.868356 0.359293 -1.002203 13 1 0 2.885992 -1.118454 -1.057525 14 1 0 3.471915 -0.505719 0.478720 15 8 0 -1.907941 0.262479 -0.172082 16 8 0 -2.078575 -0.611982 -1.277042 17 1 0 -1.713404 -1.438649 -0.928246 18 8 0 0.533497 -0.804962 0.981765 19 8 0 -0.451384 -1.835736 0.901346 20 1 0 -1.206957 -1.410777 1.328261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088678 0.000000 3 H 1.766633 1.089667 0.000000 4 H 1.763945 1.088887 1.773675 0.000000 5 C 2.156183 1.517260 2.160188 2.145636 0.000000 6 H 2.475150 2.163049 3.069680 2.520740 1.095249 7 C 2.874290 2.560183 2.775180 3.488573 1.533845 8 H 3.860000 3.487101 3.763276 4.285808 2.156605 9 C 2.848721 3.092088 3.382080 4.102301 2.525395 10 H 2.214036 2.814056 3.244285 3.756527 2.695497 11 C 4.247327 4.525801 4.657326 5.563126 3.910459 12 H 4.684371 5.153853 5.405571 6.146303 4.617214 13 H 4.972024 5.066803 5.200612 6.067875 4.168284 14 H 4.557407 4.827989 4.720310 5.910483 4.440707 15 O 3.285372 2.321586 2.641937 2.490631 1.427766 16 O 4.442569 3.608669 3.984133 3.802809 2.325304 17 H 4.790673 3.958802 4.119886 4.333503 2.679987 18 O 3.453887 3.002785 2.652618 3.956015 2.464291 19 O 4.504489 3.784143 3.399546 4.511448 3.026558 20 H 4.299454 3.428005 2.946022 3.991956 2.905399 6 7 8 9 10 6 H 0.000000 7 C 2.141032 0.000000 8 H 2.458928 1.095920 0.000000 9 C 2.765244 1.483721 2.107930 0.000000 10 H 2.789171 2.226675 3.007022 1.081676 0.000000 11 C 4.126962 2.576117 2.777961 1.482473 2.220775 12 H 4.633008 3.457292 3.630576 2.138992 2.481740 13 H 4.357469 2.724061 2.494284 2.138599 3.080911 14 H 4.862273 3.073041 3.429826 2.139079 2.747143 15 O 2.057197 2.448263 2.691944 3.775274 4.093725 16 O 2.523871 2.855073 2.509653 4.215039 4.748888 17 H 3.105844 2.721893 2.237885 4.149009 4.855049 18 O 3.383600 1.440051 2.043877 2.346331 3.073897 19 O 3.936505 2.336631 2.395843 3.582963 4.378847 20 H 3.900279 2.704305 2.957931 4.028989 4.652622 11 12 13 14 15 11 C 0.000000 12 H 1.090850 0.000000 13 H 1.092056 1.775342 0.000000 14 H 1.097316 1.760269 1.754651 0.000000 15 O 5.018494 5.836444 5.066831 5.473255 0.000000 16 O 5.231681 6.031990 4.995160 5.822536 1.419413 17 H 4.967977 5.864649 4.612340 5.453205 1.871755 18 O 3.005916 4.051284 3.129091 2.996147 2.903690 19 O 4.134792 5.205939 3.935701 4.164112 2.770616 20 H 4.813501 5.858585 4.746542 4.840732 2.354187 16 17 18 19 20 16 O 0.000000 17 H 0.968704 0.000000 18 O 3.458666 3.016333 0.000000 19 O 2.981728 2.257826 1.427919 0.000000 20 H 2.861013 2.312810 1.875167 0.966300 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 0.143915 2.609502 0.804987 2 6 0 -0.693347 1.917678 0.879766 3 1 0 -0.626530 1.399273 1.835886 4 1 0 -1.615694 2.495832 0.853523 5 6 0 -0.674376 0.930511 -0.272285 6 1 0 -0.657209 1.455942 -1.233117 7 6 0 0.512639 -0.040541 -0.245184 8 1 0 0.410826 -0.753030 -1.071644 9 6 0 1.831660 0.629806 -0.355845 10 1 0 1.909170 1.691973 -0.166597 11 6 0 3.070485 -0.166875 -0.524188 12 1 0 3.850754 0.407092 -1.025879 13 1 0 2.883481 -1.080087 -1.093099 14 1 0 3.474238 -0.480884 0.446629 15 8 0 -1.917971 0.238888 -0.155474 16 8 0 -2.087577 -0.623141 -1.270317 17 1 0 -1.711251 -1.450305 -0.934808 18 8 0 0.542874 -0.817441 0.966946 19 8 0 -0.431763 -1.857414 0.880392 20 1 0 -1.188575 -1.445918 1.318163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1005095 1.1689267 0.9900745 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.0847286196 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.0727563600 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000960 -0.001450 -0.000589 Ang= -0.21 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) = -497.838330697 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000396879 -0.000275772 0.000124625 2 6 0.000085342 0.000284222 -0.000002691 3 1 -0.000018973 0.000122710 -0.000447532 4 1 0.000411458 -0.000279722 -0.000039450 5 6 -0.000023861 -0.000457973 0.000337632 6 1 -0.000156857 -0.000286025 0.000376532 7 6 -0.000142567 0.000562804 -0.000656293 8 1 -0.000059197 0.000325828 0.000473663 9 6 0.000291671 -0.000233224 0.000714204 10 1 -0.000121262 -0.000442372 -0.000528303 11 6 0.000142300 0.000015998 0.000155853 12 1 -0.000378627 -0.000189982 0.000215522 13 1 0.000009124 0.000381949 0.000218419 14 1 -0.000258768 0.000109864 -0.000472005 15 8 0.000370744 0.000830049 0.000170873 16 8 0.000450186 -0.001224877 0.000138990 17 1 -0.000355994 0.000916831 -0.000427579 18 8 0.000732684 0.000652561 -0.000352263 19 8 -0.001657238 -0.000089714 0.000704309 20 1 0.001076713 -0.000723156 -0.000704506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657238 RMS 0.000493719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468553 RMS 0.000319831 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -5.14D-05 DEPred=-2.83D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0888D-01 3.8989D-01 Trust test= 1.82D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00029 0.00419 0.00439 0.00667 0.00887 Eigenvalues --- 0.00936 0.01464 0.02180 0.03883 0.04572 Eigenvalues --- 0.05062 0.05198 0.05636 0.05715 0.06154 Eigenvalues --- 0.07152 0.07294 0.07755 0.09015 0.15800 Eigenvalues --- 0.15894 0.15984 0.16000 0.16004 0.16024 Eigenvalues --- 0.16056 0.16539 0.16959 0.17815 0.20007 Eigenvalues --- 0.20461 0.22181 0.24647 0.27849 0.29819 Eigenvalues --- 0.30719 0.33382 0.33457 0.33707 0.33860 Eigenvalues --- 0.33950 0.34008 0.34159 0.34252 0.34320 Eigenvalues --- 0.34418 0.35043 0.36566 0.38151 0.39389 Eigenvalues --- 0.41541 0.44534 0.51957 0.64121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.08331692D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.08978 -4.65546 -0.27845 -0.15587 Iteration 1 RMS(Cart)= 0.10126584 RMS(Int)= 0.06488135 Iteration 2 RMS(Cart)= 0.09985418 RMS(Int)= 0.01425731 Iteration 3 RMS(Cart)= 0.02094519 RMS(Int)= 0.00084479 Iteration 4 RMS(Cart)= 0.00040223 RMS(Int)= 0.00076115 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00076115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 -0.00049 0.00213 -0.00098 0.00115 2.05845 R2 2.05917 -0.00046 0.00068 -0.00108 -0.00040 2.05877 R3 2.05770 -0.00050 0.00069 -0.00106 -0.00037 2.05733 R4 2.86721 -0.00037 -0.00307 -0.00099 -0.00406 2.86314 R5 2.06972 -0.00047 0.00002 -0.00039 -0.00037 2.06936 R6 2.89855 -0.00052 -0.00048 -0.00069 -0.00117 2.89738 R7 2.69809 -0.00066 0.00138 -0.00083 0.00056 2.69864 R8 2.07099 -0.00056 0.00586 0.00120 0.00706 2.07805 R9 2.80383 -0.00047 -0.00284 -0.00078 -0.00362 2.80021 R10 2.72130 -0.00021 -0.01054 -0.00553 -0.01607 2.70523 R11 2.04407 -0.00053 0.00046 -0.00150 -0.00104 2.04303 R12 2.80147 -0.00059 -0.00143 0.00021 -0.00123 2.80024 R13 2.06141 -0.00047 0.00001 -0.00145 -0.00144 2.05996 R14 2.06369 -0.00043 0.00249 -0.00009 0.00240 2.06608 R15 2.07363 -0.00054 0.00005 -0.00178 -0.00173 2.07189 R16 2.68230 0.00040 0.00157 -0.00022 0.00135 2.68366 R17 1.83059 -0.00107 0.00339 -0.00215 0.00124 1.83183 R18 2.69838 0.00098 -0.00545 0.00089 -0.00456 2.69381 R19 1.82604 -0.00147 0.00337 -0.00303 0.00034 1.82639 A1 1.89171 0.00000 -0.00505 -0.00312 -0.00821 1.88350 A2 1.88849 -0.00002 0.00570 0.00258 0.00826 1.89674 A3 1.93016 0.00017 -0.00261 0.00096 -0.00168 1.92848 A4 1.90254 0.00009 0.00093 0.00031 0.00125 1.90379 A5 1.93472 -0.00016 -0.00230 -0.00258 -0.00490 1.92982 A6 1.91532 -0.00008 0.00348 0.00191 0.00539 1.92071 A7 1.93283 0.00002 0.00430 -0.00048 0.00381 1.93664 A8 1.99123 0.00003 -0.00493 -0.00227 -0.00720 1.98404 A9 1.81538 -0.00003 -0.00178 -0.00036 -0.00213 1.81325 A10 1.88292 -0.00005 0.00159 -0.00180 -0.00022 1.88271 A11 1.89422 -0.00009 0.00031 0.00042 0.00072 1.89494 A12 1.94544 0.00011 0.00068 0.00474 0.00541 1.95085 A13 1.90325 -0.00002 -0.00017 -0.00105 -0.00132 1.90194 A14 1.98300 0.00011 -0.01325 -0.00152 -0.01485 1.96815 A15 1.95268 0.00024 0.00144 0.00503 0.00653 1.95921 A16 1.89660 0.00005 -0.00248 -0.00147 -0.00405 1.89255 A17 1.86082 -0.00012 0.00260 -0.00550 -0.00289 1.85793 A18 1.86279 -0.00027 0.01285 0.00413 0.01703 1.87982 A19 2.08783 0.00002 0.00654 0.00267 0.00512 2.09296 A20 2.10431 -0.00006 -0.00514 -0.00068 -0.00991 2.09439 A21 2.08024 0.00006 0.01126 0.00840 0.01558 2.09582 A22 1.94678 -0.00005 -0.00157 0.00066 -0.00093 1.94585 A23 1.94491 -0.00009 -0.00491 -0.00291 -0.00783 1.93709 A24 1.93991 -0.00002 0.00432 0.00311 0.00742 1.94733 A25 1.89958 0.00007 0.00143 0.00071 0.00212 1.90170 A26 1.86949 0.00007 0.00600 0.00277 0.00874 1.87823 A27 1.85939 0.00003 -0.00502 -0.00437 -0.00939 1.85001 A28 1.91135 -0.00028 -0.00271 -0.00035 -0.00306 1.90829 A29 1.77228 0.00004 -0.00143 -0.00359 -0.00502 1.76726 A30 1.90453 0.00027 -0.00595 -0.00078 -0.00672 1.89780 A31 1.76906 0.00020 -0.00420 0.00373 -0.00047 1.76859 D1 -0.96049 -0.00005 -0.06765 -0.04015 -0.10779 -1.06828 D2 1.16776 -0.00007 -0.06586 -0.04453 -0.11039 1.05737 D3 -2.99223 0.00006 -0.06903 -0.04022 -0.10924 -3.10147 D4 -3.05912 -0.00005 -0.05806 -0.03517 -0.09324 3.13082 D5 -0.93088 -0.00007 -0.05627 -0.03955 -0.09585 -1.02672 D6 1.19232 0.00006 -0.05945 -0.03524 -0.09469 1.09763 D7 1.12163 -0.00002 -0.06002 -0.03516 -0.09517 1.02645 D8 -3.03331 -0.00004 -0.05823 -0.03954 -0.09778 -3.13109 D9 -0.91011 0.00009 -0.06141 -0.03522 -0.09662 -1.00674 D10 3.07880 -0.00001 -0.01918 0.00123 -0.01797 3.06083 D11 -1.08611 0.00011 -0.03141 -0.00244 -0.03382 -1.11993 D12 1.02472 0.00001 -0.02313 0.00566 -0.01749 1.00723 D13 -1.04891 0.00001 -0.01580 -0.00230 -0.01812 -1.06703 D14 1.06937 0.00013 -0.02804 -0.00596 -0.03397 1.03540 D15 -3.10299 0.00003 -0.01976 0.00213 -0.01764 -3.12063 D16 1.02907 -0.00007 -0.01404 -0.00013 -0.01418 1.01489 D17 -3.13584 0.00005 -0.02627 -0.00380 -0.03003 3.11732 D18 -1.02501 -0.00005 -0.01799 0.00430 -0.01370 -1.03871 D19 3.03297 0.00004 0.01419 0.00642 0.02061 3.05359 D20 0.97440 0.00007 0.01002 0.00697 0.01699 0.99139 D21 -1.09684 0.00012 0.00747 0.00608 0.01355 -1.08329 D22 0.29892 -0.00016 -0.29792 -0.21449 -0.51221 -0.21329 D23 -3.00134 -0.00005 -0.20937 -0.13799 -0.34768 2.93417 D24 2.42091 -0.00008 -0.30879 -0.21790 -0.52641 1.89451 D25 -0.87934 0.00003 -0.22024 -0.14140 -0.36187 -1.24122 D26 -1.86161 -0.00034 -0.30044 -0.22290 -0.52306 -2.38467 D27 1.12132 -0.00023 -0.21189 -0.14640 -0.35852 0.76279 D28 1.35203 0.00013 0.02307 0.02969 0.05269 1.40472 D29 -0.72728 0.00010 0.02084 0.03156 0.05242 -0.67486 D30 -2.75200 0.00024 0.01632 0.03392 0.05029 -2.70170 D31 2.69165 -0.00005 0.01201 -0.00253 0.00923 2.70088 D32 0.56470 -0.00004 0.01477 -0.00184 0.01267 0.57737 D33 -1.50643 0.00000 0.02146 0.00351 0.02474 -1.48169 D34 -0.60792 0.00006 0.09972 0.07313 0.17309 -0.43484 D35 -2.73487 0.00006 0.10247 0.07381 0.17653 -2.55835 D36 1.47718 0.00010 0.10917 0.07917 0.18860 1.66578 D37 1.61060 -0.00010 0.00357 -0.00701 -0.00344 1.60716 D38 -1.64711 0.00008 -0.00869 -0.10474 -0.11344 -1.76055 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 1.187613 0.001800 NO RMS Displacement 0.208965 0.001200 NO Predicted change in Energy=-2.344205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307236 2.491521 0.878902 2 6 0 -0.605174 1.897424 0.912088 3 1 0 -0.605658 1.335817 1.845635 4 1 0 -1.460365 2.571058 0.901599 5 6 0 -0.669681 0.957620 -0.274574 6 1 0 -0.680541 1.516095 -1.216453 7 6 0 0.492309 -0.040950 -0.333027 8 1 0 0.326058 -0.734350 -1.170167 9 6 0 1.805664 0.618069 -0.524176 10 1 0 1.849798 1.661922 -0.802127 11 6 0 3.056314 -0.155467 -0.341638 12 1 0 3.878935 0.274739 -0.913044 13 1 0 2.920136 -1.197193 -0.644328 14 1 0 3.362637 -0.184156 0.710709 15 8 0 -1.927366 0.298589 -0.122034 16 8 0 -2.161188 -0.534752 -1.247929 17 1 0 -1.791107 -1.376317 -0.940569 18 8 0 0.576390 -0.844714 0.848592 19 8 0 -0.378226 -1.899144 0.754005 20 1 0 -1.090326 -1.561393 1.313402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089286 0.000000 3 H 1.761703 1.089454 0.000000 4 H 1.769535 1.088690 1.774133 0.000000 5 C 2.153538 1.515111 2.154627 2.147498 0.000000 6 H 2.513498 2.163742 3.068303 2.491428 1.095056 7 C 2.813616 2.551877 2.801354 3.487094 1.533225 8 H 3.821686 3.482702 3.774751 4.290599 2.157856 9 C 2.779161 3.084111 3.456246 4.063736 2.510962 10 H 2.427673 3.003479 3.625776 3.832283 2.668732 11 C 4.006706 4.380945 4.518642 5.420329 3.889280 12 H 4.569708 5.106021 5.371012 6.088853 4.643693 13 H 4.770124 4.942357 5.004726 5.981505 4.203181 14 H 4.064851 4.485203 4.398379 5.557786 4.305116 15 O 3.286984 2.318161 2.587368 2.535750 1.428061 16 O 4.446892 3.605874 3.935585 3.841572 2.323614 17 H 4.761689 3.944129 4.064959 4.368609 2.673650 18 O 3.347211 2.986543 2.673208 3.977270 2.462235 19 O 4.445604 3.806629 3.421747 4.601686 3.050249 20 H 4.309070 3.515656 2.985297 4.169372 3.007330 6 7 8 9 10 6 H 0.000000 7 C 2.140188 0.000000 8 H 2.465743 1.099657 0.000000 9 C 2.732565 1.481805 2.106081 0.000000 10 H 2.568180 2.227690 2.863452 1.081126 0.000000 11 C 4.186109 2.566575 2.911333 1.481824 2.229492 12 H 4.735171 3.450408 3.702338 2.137182 2.460483 13 H 4.544682 2.707056 2.687001 2.133462 3.056969 14 H 4.790834 3.057561 3.614031 2.143052 2.825837 15 O 2.057825 2.452474 2.691368 3.768195 4.072858 16 O 2.529679 2.849900 2.496453 4.193892 4.594793 17 H 3.110548 2.714093 2.224235 4.133729 4.744075 18 O 3.379009 1.431548 2.037212 2.352731 3.260317 19 O 3.954485 2.322145 2.356947 3.569241 4.479601 20 H 4.004874 2.743576 2.976282 4.063681 4.848665 11 12 13 14 15 11 C 0.000000 12 H 1.090086 0.000000 13 H 1.093324 1.777100 0.000000 14 H 1.096399 1.764574 1.748764 0.000000 15 O 5.009137 5.859982 5.099846 5.376861 0.000000 16 O 5.309194 6.103319 5.159750 5.871271 1.420130 17 H 5.034548 5.905600 4.723945 5.541574 1.869191 18 O 2.835795 3.906832 2.801107 2.866796 2.918569 19 O 4.004610 5.062434 3.650653 4.115473 2.827951 20 H 4.680855 5.746477 4.477628 4.699883 2.494122 16 17 18 19 20 16 O 0.000000 17 H 0.969361 0.000000 18 O 3.462052 3.014754 0.000000 19 O 3.008032 2.267413 1.425504 0.000000 20 H 2.959924 2.367643 1.872864 0.966482 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 0.291967 2.477191 0.919369 2 6 0 -0.611246 1.870354 0.969355 3 1 0 -0.580158 1.298842 1.896349 4 1 0 -1.475369 2.532306 0.988213 5 6 0 -0.693710 0.942499 -0.225571 6 1 0 -0.736310 1.510813 -1.160638 7 6 0 0.479658 -0.039408 -0.324791 8 1 0 0.301197 -0.726025 -1.165002 9 6 0 1.778709 0.639513 -0.542230 10 1 0 1.801683 1.686784 -0.809679 11 6 0 3.043894 -0.118759 -0.400340 12 1 0 3.845686 0.328739 -0.987845 13 1 0 2.913928 -1.158953 -0.710925 14 1 0 3.377583 -0.154508 0.643435 15 8 0 -1.938108 0.264741 -0.048151 16 8 0 -2.189676 -0.559632 -1.176819 17 1 0 -1.800561 -1.399297 -0.888351 18 8 0 0.604910 -0.854537 0.845341 19 8 0 -0.337618 -1.920849 0.763601 20 1 0 -1.039530 -1.598867 1.344750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483641 1.1840835 0.9851823 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.0358544224 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.0238358406 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.014926 -0.015026 -0.000932 Ang= -2.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.838043741 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0058 = 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 -0.000430210 -0.000169521 -0.000467887 2 6 0.000958594 0.001202132 0.000513329 3 1 -0.000218756 0.000053326 -0.000328635 4 1 0.000306638 -0.000386573 0.000180655 5 6 -0.002447722 -0.001659366 0.000960725 6 1 0.000109836 -0.000171567 0.000089039 7 6 -0.001435797 0.001482513 -0.003276677 8 1 -0.000537299 0.000592270 0.000906069 9 6 0.002156977 -0.001600477 0.002457314 10 1 -0.001418201 -0.000295882 0.000313859 11 6 0.001198222 -0.000382148 -0.001089574 12 1 -0.000091039 -0.000141250 0.000422430 13 1 0.000485678 0.000726407 0.000100907 14 1 0.000093466 0.000147165 -0.000447870 15 8 0.001919507 0.000380174 -0.000562154 16 8 0.000505243 -0.001951115 0.000873972 17 1 -0.000840397 0.001474708 -0.001126710 18 8 0.000946113 0.001011657 0.000371313 19 8 -0.002658389 0.000150278 0.001691073 20 1 0.001397534 -0.000462732 -0.001581178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276677 RMS 0.001146688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992797 RMS 0.000841206 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 10 11 DE= 2.87D-04 DEPred=-2.34D-04 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.19D+00 DXMaxT set to 1.95D-01 ITU= -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00095 0.00418 0.00439 0.00758 0.00902 Eigenvalues --- 0.00917 0.01464 0.02178 0.03898 0.04676 Eigenvalues --- 0.05079 0.05206 0.05670 0.05687 0.06147 Eigenvalues --- 0.07160 0.07307 0.07715 0.09010 0.15876 Eigenvalues --- 0.15978 0.15999 0.16002 0.16022 0.16042 Eigenvalues --- 0.16161 0.16541 0.17052 0.17775 0.20108 Eigenvalues --- 0.20468 0.23215 0.24996 0.27847 0.29804 Eigenvalues --- 0.30739 0.33381 0.33460 0.33790 0.33908 Eigenvalues --- 0.34002 0.34024 0.34160 0.34310 0.34361 Eigenvalues --- 0.34589 0.35041 0.36523 0.38151 0.39332 Eigenvalues --- 0.41467 0.44520 0.51969 0.63513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.53934544D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45070 0.01914 0.00102 0.21829 0.31085 Iteration 1 RMS(Cart)= 0.10455922 RMS(Int)= 0.03336720 Iteration 2 RMS(Cart)= 0.05713349 RMS(Int)= 0.00213725 Iteration 3 RMS(Cart)= 0.00252822 RMS(Int)= 0.00024435 Iteration 4 RMS(Cart)= 0.00000404 RMS(Int)= 0.00024433 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 -0.00044 -0.00187 -0.00031 -0.00218 2.05627 R2 2.05877 -0.00031 -0.00063 -0.00025 -0.00087 2.05790 R3 2.05733 -0.00048 -0.00072 -0.00041 -0.00113 2.05619 R4 2.86314 0.00038 0.00248 -0.00011 0.00236 2.86551 R5 2.06936 -0.00017 -0.00058 -0.00028 -0.00086 2.06850 R6 2.89738 -0.00069 0.00034 -0.00129 -0.00095 2.89642 R7 2.69864 -0.00144 -0.00161 -0.00064 -0.00225 2.69640 R8 2.07805 -0.00098 -0.00579 -0.00137 -0.00716 2.07089 R9 2.80021 0.00123 0.00224 0.00026 0.00249 2.80270 R10 2.70523 -0.00001 0.01003 0.00187 0.01189 2.71713 R11 2.04303 -0.00042 -0.00038 -0.00031 -0.00069 2.04234 R12 2.80024 0.00111 -0.00009 0.00072 0.00063 2.80087 R13 2.05996 -0.00035 0.00004 -0.00024 -0.00021 2.05976 R14 2.06608 -0.00078 -0.00248 -0.00078 -0.00326 2.06282 R15 2.07189 -0.00041 0.00011 -0.00036 -0.00025 2.07164 R16 2.68366 0.00053 -0.00122 0.00223 0.00102 2.68467 R17 1.83183 -0.00196 -0.00257 -0.00060 -0.00317 1.82865 R18 2.69381 0.00107 0.00359 0.00328 0.00687 2.70068 R19 1.82639 -0.00211 -0.00217 -0.00108 -0.00325 1.82314 A1 1.88350 0.00041 0.00535 0.00178 0.00714 1.89064 A2 1.89674 0.00010 -0.00582 -0.00007 -0.00589 1.89086 A3 1.92848 -0.00048 0.00244 -0.00105 0.00139 1.92987 A4 1.90379 -0.00009 -0.00084 -0.00019 -0.00103 1.90276 A5 1.92982 -0.00011 0.00260 -0.00007 0.00254 1.93236 A6 1.92071 0.00018 -0.00382 -0.00036 -0.00418 1.91653 A7 1.93664 -0.00029 -0.00274 -0.00103 -0.00377 1.93287 A8 1.98404 -0.00034 0.00573 -0.00061 0.00511 1.98915 A9 1.81325 0.00104 0.00227 0.00172 0.00398 1.81724 A10 1.88271 0.00032 -0.00043 0.00022 -0.00021 1.88250 A11 1.89494 -0.00007 -0.00203 -0.00053 -0.00256 1.89238 A12 1.95085 -0.00066 -0.00316 0.00023 -0.00292 1.94793 A13 1.90194 -0.00070 0.00070 -0.00044 0.00025 1.90219 A14 1.96815 0.00110 0.01135 0.00135 0.01267 1.98083 A15 1.95921 -0.00135 -0.00359 -0.00314 -0.00675 1.95246 A16 1.89255 0.00049 0.00219 0.00450 0.00671 1.89926 A17 1.85793 0.00064 -0.00031 0.00282 0.00253 1.86047 A18 1.87982 -0.00014 -0.01094 -0.00472 -0.01565 1.86417 A19 2.09296 -0.00343 -0.00337 -0.00551 -0.00757 2.08539 A20 2.09439 0.00399 0.00612 0.00595 0.01335 2.10774 A21 2.09582 -0.00056 -0.01058 -0.00044 -0.00977 2.08605 A22 1.94585 0.00007 0.00083 -0.00046 0.00038 1.94623 A23 1.93709 0.00053 0.00484 0.00155 0.00639 1.94347 A24 1.94733 0.00002 -0.00504 -0.00037 -0.00541 1.94192 A25 1.90170 -0.00027 -0.00125 -0.00039 -0.00163 1.90007 A26 1.87823 -0.00031 -0.00563 -0.00118 -0.00681 1.87142 A27 1.85001 -0.00007 0.00617 0.00082 0.00699 1.85700 A28 1.90829 0.00084 0.00288 -0.00022 0.00266 1.91095 A29 1.76726 0.00102 0.00673 -0.00177 0.00496 1.77223 A30 1.89780 -0.00057 0.00707 -0.00116 0.00591 1.90371 A31 1.76859 -0.00014 0.00435 -0.00492 -0.00057 1.76803 D1 -1.06828 0.00027 0.07135 0.01048 0.08183 -0.98645 D2 1.05737 0.00022 0.07285 0.00955 0.08240 1.13976 D3 -3.10147 -0.00009 0.07376 0.01064 0.08439 -3.01708 D4 3.13082 0.00013 0.06137 0.00898 0.07036 -3.08201 D5 -1.02672 0.00008 0.06287 0.00805 0.07093 -0.95580 D6 1.09763 -0.00022 0.06378 0.00914 0.07292 1.17055 D7 1.02645 0.00021 0.06323 0.00950 0.07273 1.09918 D8 -3.13109 0.00016 0.06474 0.00856 0.07330 -3.05779 D9 -1.00674 -0.00015 0.06564 0.00965 0.07529 -0.93144 D10 3.06083 0.00006 0.01166 0.00915 0.02082 3.08165 D11 -1.11993 0.00091 0.02246 0.01539 0.03785 -1.08208 D12 1.00723 0.00053 0.01375 0.00784 0.02158 1.02881 D13 -1.06703 -0.00031 0.01171 0.00757 0.01928 -1.04775 D14 1.03540 0.00054 0.02251 0.01381 0.03632 1.07171 D15 -3.12063 0.00016 0.01379 0.00626 0.02005 -3.10058 D16 1.01489 -0.00058 0.00709 0.00719 0.01429 1.02918 D17 3.11732 0.00026 0.01789 0.01343 0.03132 -3.13455 D18 -1.03871 -0.00012 0.00918 0.00588 0.01505 -1.02366 D19 3.05359 -0.00016 -0.01238 -0.01384 -0.02622 3.02736 D20 0.99139 -0.00033 -0.00946 -0.01329 -0.02275 0.96864 D21 -1.08329 -0.00027 -0.00575 -0.01336 -0.01911 -1.10240 D22 -0.21329 -0.00012 0.33083 0.03011 0.36080 0.14751 D23 2.93417 0.00008 0.22736 0.03093 0.25843 -3.09058 D24 1.89451 0.00004 0.34071 0.03351 0.37410 2.26860 D25 -1.24122 0.00024 0.23725 0.03432 0.27173 -0.96949 D26 -2.38467 0.00096 0.33586 0.03664 0.37234 -2.01233 D27 0.76279 0.00116 0.23239 0.03746 0.26997 1.03277 D28 1.40472 -0.00112 -0.02944 -0.01883 -0.04830 1.35642 D29 -0.67486 0.00009 -0.02808 -0.01830 -0.04638 -0.72125 D30 -2.70170 -0.00072 -0.02522 -0.02261 -0.04781 -2.74951 D31 2.70088 0.00009 -0.00822 -0.00247 -0.01051 2.69036 D32 0.57737 0.00002 -0.01062 -0.00274 -0.01317 0.56419 D33 -1.48169 -0.00024 -0.01823 -0.00454 -0.02260 -1.50429 D34 -0.43484 0.00031 -0.11111 -0.00164 -0.11293 -0.54776 D35 -2.55835 0.00023 -0.11351 -0.00190 -0.11559 -2.67393 D36 1.66578 -0.00003 -0.12112 -0.00371 -0.12502 1.54077 D37 1.60716 -0.00009 -0.00978 0.00711 -0.00267 1.60449 D38 -1.76055 0.00085 0.07279 0.04401 0.11680 -1.64375 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.871354 0.001800 NO RMS Displacement 0.155676 0.001200 NO Predicted change in Energy=-5.341116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.206911 2.592048 0.793284 2 6 0 -0.653201 1.929559 0.866422 3 1 0 -0.605323 1.410568 1.822592 4 1 0 -1.556029 2.536171 0.837020 5 6 0 -0.662024 0.939036 -0.281681 6 1 0 -0.649168 1.460669 -1.243910 7 6 0 0.513310 -0.044594 -0.264493 8 1 0 0.393974 -0.757174 -1.088455 9 6 0 1.836711 0.613292 -0.388790 10 1 0 1.901550 1.691049 -0.341027 11 6 0 3.079935 -0.190946 -0.455071 12 1 0 3.873544 0.342406 -0.978300 13 1 0 2.908840 -1.146834 -0.953658 14 1 0 3.454292 -0.427597 0.547750 15 8 0 -1.912986 0.265334 -0.150580 16 8 0 -2.108790 -0.592071 -1.266293 17 1 0 -1.735162 -1.422902 -0.939907 18 8 0 0.545991 -0.818881 0.946623 19 8 0 -0.438319 -1.851963 0.867188 20 1 0 -1.188212 -1.432751 1.306152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088133 0.000000 3 H 1.764962 1.088993 0.000000 4 H 1.764368 1.088091 1.772618 0.000000 5 C 2.154773 1.516362 2.157202 2.145129 0.000000 6 H 2.482549 2.161799 3.067224 2.511846 1.094601 7 C 2.857386 2.556755 2.779345 3.486523 1.532721 8 H 3.846196 3.483770 3.764558 4.284401 2.154796 9 C 2.822946 3.083469 3.389600 4.087880 2.522154 10 H 2.229409 2.835767 3.323301 3.749251 2.672257 11 C 4.190192 4.492125 4.618844 5.531621 3.912695 12 H 4.652268 5.139404 5.389454 6.130927 4.627378 13 H 4.932694 5.046288 5.157249 6.058557 4.189687 14 H 4.441174 4.746497 4.635142 5.828458 4.415847 15 O 3.286097 2.321851 2.629629 2.501893 1.426873 16 O 4.443303 3.609131 3.976454 3.809904 2.325270 17 H 4.784916 3.958846 4.115396 4.343250 2.676497 18 O 3.431170 2.999736 2.657685 3.960666 2.461362 19 O 4.491215 3.787622 3.403644 4.528345 3.026486 20 H 4.290502 3.432889 2.948039 4.013442 2.902320 6 7 8 9 10 6 H 0.000000 7 C 2.139259 0.000000 8 H 2.455838 1.095867 0.000000 9 C 2.762042 1.483123 2.109313 0.000000 10 H 2.715591 2.223853 2.970729 1.080762 0.000000 11 C 4.154071 2.577848 2.817122 1.482159 2.223398 12 H 4.666475 3.456944 3.650839 2.137660 2.472593 13 H 4.420718 2.725518 2.548443 2.136956 3.073032 14 H 4.859422 3.075029 3.485877 2.139421 2.773011 15 O 2.054612 2.448661 2.692061 3.773333 4.076716 16 O 2.518876 2.859850 2.514500 4.217806 4.706547 17 H 3.096254 2.722415 2.235728 4.148264 4.825041 18 O 3.379821 1.437843 2.041681 2.345295 3.129750 19 O 3.933792 2.335140 2.390776 3.581999 4.414487 20 H 3.894261 2.699830 2.948535 4.026075 4.692329 11 12 13 14 15 11 C 0.000000 12 H 1.089977 0.000000 13 H 1.091597 1.774569 0.000000 14 H 1.096265 1.759973 1.751870 0.000000 15 O 5.022963 5.845938 5.088139 5.456692 0.000000 16 O 5.267053 6.061725 5.057877 5.853690 1.420669 17 H 4.993790 5.880083 4.652221 5.489462 1.872111 18 O 2.963093 4.015785 3.049866 2.961490 2.902747 19 O 4.109191 5.178150 3.875069 4.157316 2.773705 20 H 4.781324 5.830204 4.687679 4.810234 2.351777 16 17 18 19 20 16 O 0.000000 17 H 0.967682 0.000000 18 O 3.463568 3.021174 0.000000 19 O 2.988234 2.265278 1.429137 0.000000 20 H 2.858615 2.311716 1.874448 0.964764 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 0.187837 2.579077 0.825763 2 6 0 -0.665246 1.907799 0.901054 3 1 0 -0.600953 1.377506 1.850033 4 1 0 -1.573855 2.506341 0.890153 5 6 0 -0.679085 0.931489 -0.259110 6 1 0 -0.682748 1.465062 -1.214850 7 6 0 0.505284 -0.041351 -0.268420 8 1 0 0.382376 -0.744777 -1.099691 9 6 0 1.821018 0.630246 -0.400533 10 1 0 1.876616 1.707886 -0.340134 11 6 0 3.070613 -0.161564 -0.491887 12 1 0 3.852873 0.385534 -1.018006 13 1 0 2.902149 -1.112766 -1.000237 14 1 0 3.459346 -0.407103 0.503299 15 8 0 -1.922160 0.244664 -0.121268 16 8 0 -2.123775 -0.600674 -1.245124 17 1 0 -1.738631 -1.431977 -0.933666 18 8 0 0.559825 -0.830199 0.932470 19 8 0 -0.415931 -1.871292 0.852098 20 1 0 -1.164188 -1.464495 1.305305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1196267 1.1708909 0.9866052 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.3771338632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.3651493425 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.011035 0.010790 0.001797 Ang= 1.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7555 S= 0.5027 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) = -497.838439700 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000168417 -0.000049010 0.000109762 2 6 -0.000056520 0.000050398 0.000090391 3 1 0.000031477 0.000021216 0.000026871 4 1 -0.000005567 0.000006041 -0.000009837 5 6 -0.000143131 0.000040241 -0.000211027 6 1 0.000010671 0.000044269 -0.000039275 7 6 0.000002252 0.000408940 -0.000107908 8 1 0.000038843 -0.000202867 0.000000143 9 6 0.000065249 -0.000125147 0.000179204 10 1 0.000105713 -0.000038452 -0.000286630 11 6 -0.000213453 0.000093646 0.000110307 12 1 -0.000072712 0.000029914 0.000003550 13 1 -0.000065141 -0.000042934 -0.000005361 14 1 -0.000046228 -0.000022506 -0.000036508 15 8 0.000137665 0.000096356 -0.000139183 16 8 0.000315477 0.000035580 0.000312505 17 1 -0.000086129 0.000089528 -0.000085631 18 8 0.000059710 -0.000310480 -0.000001068 19 8 0.000149470 0.000025244 -0.000002479 20 1 -0.000059225 -0.000149980 0.000092175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408940 RMS 0.000129534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455712 RMS 0.000167824 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 7 8 9 10 11 12 DE= -3.96D-04 DEPred=-5.34D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-01 DXNew= 3.2786D-01 2.5919D+00 Trust test= 7.41D-01 RLast= 8.64D-01 DXMaxT set to 3.28D-01 ITU= 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00099 0.00412 0.00447 0.00806 0.00851 Eigenvalues --- 0.00954 0.01464 0.02201 0.03894 0.04571 Eigenvalues --- 0.05118 0.05177 0.05652 0.05707 0.06344 Eigenvalues --- 0.07160 0.07292 0.07823 0.09215 0.15652 Eigenvalues --- 0.15940 0.15988 0.16001 0.16004 0.16035 Eigenvalues --- 0.16072 0.16519 0.17210 0.18058 0.19855 Eigenvalues --- 0.21388 0.22116 0.25685 0.27929 0.30008 Eigenvalues --- 0.31059 0.33368 0.33441 0.33796 0.33933 Eigenvalues --- 0.34001 0.34018 0.34162 0.34308 0.34464 Eigenvalues --- 0.34741 0.35022 0.36185 0.38210 0.38921 Eigenvalues --- 0.41716 0.46239 0.52224 0.56723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.66033656D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04997 0.17812 -0.38256 0.17012 -0.01565 Iteration 1 RMS(Cart)= 0.03889214 RMS(Int)= 0.00105390 Iteration 2 RMS(Cart)= 0.00126553 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 -0.00017 0.00013 -0.00039 -0.00027 2.05601 R2 2.05790 0.00001 -0.00013 0.00008 -0.00005 2.05785 R3 2.05619 0.00001 -0.00013 -0.00003 -0.00016 2.05604 R4 2.86551 0.00018 -0.00071 0.00070 -0.00001 2.86550 R5 2.06850 0.00006 -0.00010 0.00026 0.00016 2.06866 R6 2.89642 0.00019 -0.00026 0.00002 -0.00025 2.89618 R7 2.69640 -0.00042 0.00002 -0.00164 -0.00161 2.69478 R8 2.07089 0.00013 0.00113 0.00026 0.00139 2.07228 R9 2.80270 -0.00025 -0.00061 -0.00011 -0.00072 2.80198 R10 2.71713 0.00032 -0.00276 0.00043 -0.00233 2.71480 R11 2.04234 -0.00005 -0.00025 -0.00009 -0.00034 2.04200 R12 2.80087 -0.00036 -0.00017 -0.00022 -0.00039 2.80049 R13 2.05976 -0.00004 -0.00031 -0.00013 -0.00044 2.05931 R14 2.06282 0.00005 0.00034 -0.00005 0.00029 2.06311 R15 2.07164 -0.00004 -0.00038 -0.00014 -0.00052 2.07112 R16 2.68467 -0.00029 0.00031 -0.00046 -0.00015 2.68453 R17 1.82865 -0.00014 0.00008 -0.00058 -0.00050 1.82815 R18 2.70068 0.00002 -0.00058 0.00012 -0.00046 2.70022 R19 1.82314 0.00003 -0.00012 -0.00024 -0.00036 1.82278 A1 1.89064 -0.00009 -0.00138 0.00022 -0.00116 1.88948 A2 1.89086 -0.00006 0.00144 0.00007 0.00151 1.89237 A3 1.92987 0.00016 -0.00028 -0.00021 -0.00049 1.92939 A4 1.90276 0.00000 0.00021 -0.00025 -0.00005 1.90271 A5 1.93236 0.00003 -0.00091 0.00017 -0.00074 1.93162 A6 1.91653 -0.00005 0.00094 0.00000 0.00094 1.91747 A7 1.93287 -0.00002 0.00055 0.00066 0.00121 1.93408 A8 1.98915 0.00034 -0.00130 0.00094 -0.00036 1.98879 A9 1.81724 -0.00016 -0.00027 0.00016 -0.00010 1.81714 A10 1.88250 -0.00010 -0.00010 0.00015 0.00005 1.88254 A11 1.89238 0.00008 0.00006 0.00048 0.00054 1.89293 A12 1.94793 -0.00016 0.00112 -0.00241 -0.00128 1.94664 A13 1.90219 0.00002 -0.00027 -0.00049 -0.00075 1.90144 A14 1.98083 0.00014 -0.00244 0.00134 -0.00110 1.97973 A15 1.95246 0.00035 0.00114 -0.00013 0.00100 1.95346 A16 1.89926 -0.00011 -0.00054 0.00102 0.00049 1.89976 A17 1.86047 -0.00016 -0.00053 -0.00089 -0.00143 1.85904 A18 1.86417 -0.00026 0.00271 -0.00093 0.00177 1.86594 A19 2.08539 0.00037 0.00059 -0.00195 -0.00145 2.08393 A20 2.10774 -0.00046 -0.00145 0.00227 0.00073 2.10847 A21 2.08605 0.00009 0.00276 0.00090 0.00357 2.08962 A22 1.94623 -0.00006 -0.00015 -0.00055 -0.00070 1.94553 A23 1.94347 -0.00007 -0.00132 0.00035 -0.00097 1.94251 A24 1.94192 0.00001 0.00131 0.00023 0.00155 1.94346 A25 1.90007 0.00007 0.00036 0.00012 0.00048 1.90055 A26 1.87142 0.00006 0.00148 -0.00007 0.00141 1.87283 A27 1.85700 0.00000 -0.00166 -0.00008 -0.00174 1.85525 A28 1.91095 -0.00040 -0.00047 -0.00130 -0.00177 1.90918 A29 1.77223 0.00010 -0.00098 0.00097 -0.00001 1.77221 A30 1.90371 0.00042 -0.00112 -0.00030 -0.00142 1.90229 A31 1.76803 0.00025 -0.00013 -0.00018 -0.00031 1.76771 D1 -0.98645 -0.00003 -0.01866 0.00222 -0.01644 -1.00289 D2 1.13976 0.00008 -0.01931 0.00359 -0.01572 1.12404 D3 -3.01708 -0.00003 -0.01884 0.00126 -0.01758 -3.03466 D4 -3.08201 -0.00004 -0.01616 0.00197 -0.01419 -3.09620 D5 -0.95580 0.00007 -0.01682 0.00334 -0.01348 -0.96927 D6 1.17055 -0.00004 -0.01635 0.00101 -0.01534 1.15521 D7 1.09918 -0.00003 -0.01645 0.00218 -0.01427 1.08491 D8 -3.05779 0.00008 -0.01710 0.00354 -0.01356 -3.07134 D9 -0.93144 -0.00003 -0.01663 0.00121 -0.01542 -0.94686 D10 3.08165 -0.00011 -0.00283 -0.00876 -0.01159 3.07006 D11 -1.08208 -0.00015 -0.00530 -0.00692 -0.01223 -1.09430 D12 1.02881 -0.00013 -0.00269 -0.00727 -0.00995 1.01886 D13 -1.04775 0.00002 -0.00308 -0.00716 -0.01024 -1.05799 D14 1.07171 -0.00002 -0.00555 -0.00532 -0.01088 1.06083 D15 -3.10058 0.00000 -0.00294 -0.00567 -0.00861 -3.10919 D16 1.02918 -0.00003 -0.00240 -0.00790 -0.01030 1.01888 D17 -3.13455 -0.00007 -0.00488 -0.00606 -0.01094 3.13770 D18 -1.02366 -0.00005 -0.00226 -0.00641 -0.00867 -1.03232 D19 3.02736 -0.00002 0.00279 0.00357 0.00636 3.03372 D20 0.96864 0.00005 0.00227 0.00250 0.00477 0.97341 D21 -1.10240 0.00021 0.00167 0.00346 0.00513 -1.09727 D22 0.14751 -0.00002 -0.09064 -0.01559 -0.10618 0.04132 D23 -3.09058 0.00004 -0.06071 -0.00085 -0.06159 3.13101 D24 2.26860 0.00002 -0.09294 -0.01460 -0.10752 2.16109 D25 -0.96949 0.00008 -0.06302 0.00015 -0.06292 -1.03240 D26 -2.01233 -0.00036 -0.09243 -0.01563 -0.10802 -2.12035 D27 1.03277 -0.00030 -0.06251 -0.00088 -0.06342 0.96934 D28 1.35642 0.00010 0.00903 -0.00128 0.00776 1.36419 D29 -0.72125 -0.00002 0.00905 -0.00005 0.00900 -0.71225 D30 -2.74951 0.00032 0.00862 -0.00034 0.00827 -2.74124 D31 2.69036 -0.00005 0.00130 -0.00302 -0.00176 2.68861 D32 0.56419 -0.00004 0.00188 -0.00304 -0.00120 0.56299 D33 -1.50429 -0.00001 0.00397 -0.00333 0.00061 -1.50368 D34 -0.54776 0.00003 0.03109 0.01158 0.04271 -0.50505 D35 -2.67393 0.00003 0.03167 0.01156 0.04327 -2.63067 D36 1.54077 0.00006 0.03376 0.01127 0.04508 1.58584 D37 1.60449 0.00004 0.00004 0.01069 0.01072 1.61521 D38 -1.64375 -0.00021 -0.02009 0.00703 -0.01306 -1.65681 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.242825 0.001800 NO RMS Displacement 0.038936 0.001200 NO Predicted change in Energy=-3.102604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.224559 2.570384 0.820193 2 6 0 -0.645584 1.920193 0.882056 3 1 0 -0.607148 1.388144 1.831424 4 1 0 -1.539900 2.539395 0.858614 5 6 0 -0.664162 0.944145 -0.278257 6 1 0 -0.656362 1.476640 -1.234672 7 6 0 0.508528 -0.042582 -0.280023 8 1 0 0.375565 -0.752094 -1.105525 9 6 0 1.830820 0.613418 -0.420507 10 1 0 1.885608 1.691494 -0.469524 11 6 0 3.078082 -0.186869 -0.428363 12 1 0 3.875287 0.322274 -0.969450 13 1 0 2.916548 -1.168501 -0.878056 14 1 0 3.440665 -0.370719 0.589442 15 8 0 -1.914402 0.271045 -0.146482 16 8 0 -2.113567 -0.577688 -1.268117 17 1 0 -1.748206 -1.413430 -0.945717 18 8 0 0.555018 -0.822656 0.925456 19 8 0 -0.425930 -1.858673 0.847075 20 1 0 -1.169575 -1.449502 1.305302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087991 0.000000 3 H 1.764090 1.088969 0.000000 4 H 1.765149 1.088008 1.772502 0.000000 5 C 2.154314 1.516358 2.156650 2.145744 0.000000 6 H 2.488928 2.162728 3.067767 2.508372 1.094688 7 C 2.849334 2.556343 2.783868 3.486999 1.532591 8 H 3.843182 3.483438 3.764574 4.284944 2.154676 9 C 2.819419 3.088189 3.408091 4.087455 2.520823 10 H 2.279232 2.878542 3.405909 3.770542 2.663914 11 C 4.159799 4.474662 4.600894 5.514942 3.912303 12 H 4.645926 5.140009 5.391957 6.130391 4.633688 13 H 4.910205 5.032575 5.127782 6.051813 4.200538 14 H 4.364249 4.693755 4.584856 5.774707 4.396746 15 O 3.285814 2.321094 2.620866 2.509160 1.426018 16 O 4.442772 3.607994 3.967486 3.816842 2.323052 17 H 4.783410 3.958480 4.106500 4.350152 2.679331 18 O 3.410719 2.994420 2.656887 3.961886 2.461079 19 O 4.476651 3.785406 3.397588 4.536966 3.029672 20 H 4.282338 3.436356 2.940300 4.030877 2.914215 6 7 8 9 10 6 H 0.000000 7 C 2.139243 0.000000 8 H 2.459432 1.096604 0.000000 9 C 2.755737 1.482743 2.109891 0.000000 10 H 2.663311 2.222449 2.942083 1.080580 0.000000 11 C 4.166949 2.577873 2.842821 1.481953 2.225295 12 H 4.683881 3.455936 3.663446 2.136808 2.466478 13 H 4.459779 2.724683 2.584905 2.136210 3.067460 14 H 4.850335 3.075885 3.523237 2.140123 2.791475 15 O 2.054332 2.446791 2.685242 3.770808 4.069657 16 O 2.518894 2.852727 2.500526 4.206585 4.666941 17 H 3.102921 2.723090 2.230091 4.146490 4.803323 18 O 3.379402 1.436612 2.040114 2.345548 3.168184 19 O 3.938411 2.332755 2.383182 3.579234 4.436252 20 H 3.908601 2.703462 2.947189 4.029445 4.727579 11 12 13 14 15 11 C 0.000000 12 H 1.089741 0.000000 13 H 1.091750 1.774807 0.000000 14 H 1.095990 1.760477 1.750629 0.000000 15 O 5.021358 5.848111 5.093680 5.443362 0.000000 16 O 5.273627 6.063456 5.079692 5.860277 1.420591 17 H 5.006512 5.885312 4.671670 5.510747 1.871858 18 O 2.933071 3.990704 2.991502 2.940087 2.905730 19 O 4.086536 5.153325 3.824209 4.151017 2.781798 20 H 4.758406 5.810707 4.641381 4.788584 2.371229 16 17 18 19 20 16 O 0.000000 17 H 0.967417 0.000000 18 O 3.463108 3.025747 0.000000 19 O 2.993840 2.271730 1.428893 0.000000 20 H 2.876398 2.324479 1.873884 0.964573 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 0.200500 2.557388 0.853365 2 6 0 -0.660861 1.896135 0.920656 3 1 0 -0.601791 1.353706 1.863065 4 1 0 -1.562687 2.504791 0.917843 5 6 0 -0.685432 0.933340 -0.250566 6 1 0 -0.698386 1.476852 -1.200707 7 6 0 0.498682 -0.039161 -0.281416 8 1 0 0.361655 -0.740678 -1.113063 9 6 0 1.810850 0.634229 -0.434019 10 1 0 1.852141 1.713377 -0.471259 11 6 0 3.067227 -0.150892 -0.469898 12 1 0 3.850086 0.373966 -1.016881 13 1 0 2.910532 -1.129156 -0.928552 14 1 0 3.447300 -0.342069 0.540146 15 8 0 -1.925492 0.243817 -0.107950 16 8 0 -2.131538 -0.594292 -1.236310 17 1 0 -1.751490 -1.429242 -0.929199 18 8 0 0.572607 -0.832429 0.914040 19 8 0 -0.397095 -1.879171 0.838268 20 1 0 -1.138515 -1.484247 1.312327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1266368 1.1730432 0.9873990 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6036512774 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.5916540219 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002131 -0.001984 -0.001273 Ang= -0.36 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) = -497.838476867 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000057709 0.000007265 0.000014368 2 6 0.000083494 -0.000008557 -0.000016490 3 1 0.000032791 0.000000233 0.000010362 4 1 -0.000051979 0.000023410 -0.000019261 5 6 -0.000073384 -0.000131368 0.000002500 6 1 0.000057697 0.000090047 -0.000019952 7 6 0.000309491 0.000355500 -0.000106538 8 1 0.000023552 -0.000035946 0.000024580 9 6 -0.000070381 -0.000042087 0.000126683 10 1 0.000004404 0.000135489 -0.000088536 11 6 -0.000114004 0.000067319 0.000028399 12 1 0.000020881 0.000021964 -0.000014725 13 1 -0.000038161 -0.000058774 -0.000024794 14 1 0.000013655 -0.000028448 0.000018233 15 8 0.000006373 -0.000186870 -0.000187225 16 8 -0.000177161 0.000064782 0.000173974 17 1 0.000037192 0.000012757 -0.000034520 18 8 -0.000093127 -0.000361421 -0.000026106 19 8 0.000267342 -0.000004132 0.000160998 20 1 -0.000296384 0.000078836 -0.000021950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361421 RMS 0.000117757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400516 RMS 0.000094185 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 10 12 13 DE= -3.72D-05 DEPred=-3.10D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.5139D-01 7.0806D-01 Trust test= 1.20D+00 RLast= 2.36D-01 DXMaxT set to 5.51D-01 ITU= 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00060 0.00411 0.00444 0.00825 0.00882 Eigenvalues --- 0.01125 0.01464 0.02289 0.03913 0.04629 Eigenvalues --- 0.05132 0.05215 0.05669 0.05700 0.06323 Eigenvalues --- 0.07164 0.07286 0.07840 0.09235 0.15732 Eigenvalues --- 0.15956 0.15987 0.16000 0.16006 0.16033 Eigenvalues --- 0.16069 0.16615 0.17261 0.18048 0.20076 Eigenvalues --- 0.21401 0.22282 0.25679 0.28103 0.30065 Eigenvalues --- 0.31077 0.33383 0.33459 0.33772 0.33940 Eigenvalues --- 0.34010 0.34065 0.34175 0.34298 0.34490 Eigenvalues --- 0.34649 0.35020 0.36378 0.38215 0.39373 Eigenvalues --- 0.42096 0.46134 0.52228 0.58121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.31951177D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59326 0.55500 0.07331 0.05929 -0.28087 Iteration 1 RMS(Cart)= 0.01668799 RMS(Int)= 0.00019796 Iteration 2 RMS(Cart)= 0.00022462 RMS(Int)= 0.00007016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 0.00005 0.00012 -0.00009 0.00002 2.05603 R2 2.05785 0.00001 -0.00019 0.00018 -0.00002 2.05784 R3 2.05604 0.00006 -0.00018 0.00023 0.00005 2.05608 R4 2.86550 0.00001 -0.00072 0.00069 -0.00003 2.86547 R5 2.06866 0.00006 -0.00030 0.00047 0.00017 2.06883 R6 2.89618 -0.00006 -0.00035 0.00024 -0.00011 2.89607 R7 2.69478 0.00017 0.00048 -0.00042 0.00005 2.69484 R8 2.07228 0.00000 0.00021 0.00034 0.00054 2.07282 R9 2.80198 -0.00012 -0.00030 -0.00008 -0.00038 2.80160 R10 2.71480 0.00025 -0.00143 0.00074 -0.00068 2.71412 R11 2.04200 0.00014 -0.00020 0.00029 0.00009 2.04209 R12 2.80049 -0.00010 -0.00013 -0.00006 -0.00019 2.80029 R13 2.05931 0.00003 -0.00020 0.00010 -0.00010 2.05922 R14 2.06311 0.00007 0.00003 0.00023 0.00026 2.06337 R15 2.07112 0.00002 -0.00024 0.00010 -0.00014 2.07098 R16 2.68453 -0.00014 0.00059 -0.00090 -0.00031 2.68421 R17 1.82815 -0.00001 0.00013 -0.00027 -0.00014 1.82801 R18 2.70022 -0.00004 -0.00007 -0.00042 -0.00049 2.69972 R19 1.82278 0.00025 -0.00014 0.00032 0.00018 1.82296 A1 1.88948 -0.00002 -0.00056 -0.00020 -0.00076 1.88873 A2 1.89237 0.00002 0.00063 0.00003 0.00065 1.89302 A3 1.92939 0.00000 -0.00007 0.00002 -0.00004 1.92934 A4 1.90271 0.00002 0.00019 -0.00007 0.00012 1.90284 A5 1.93162 0.00001 -0.00055 0.00019 -0.00036 1.93126 A6 1.91747 -0.00002 0.00036 0.00002 0.00039 1.91786 A7 1.93408 0.00000 0.00003 -0.00024 -0.00021 1.93387 A8 1.98879 -0.00021 -0.00091 -0.00030 -0.00120 1.98758 A9 1.81714 0.00005 0.00010 -0.00007 0.00002 1.81716 A10 1.88254 0.00008 -0.00002 0.00024 0.00022 1.88276 A11 1.89293 0.00000 -0.00047 0.00119 0.00072 1.89364 A12 1.94664 0.00010 0.00130 -0.00076 0.00054 1.94718 A13 1.90144 0.00008 0.00003 -0.00010 -0.00006 1.90138 A14 1.97973 -0.00009 -0.00161 0.00098 -0.00063 1.97910 A15 1.95346 -0.00011 0.00011 0.00001 0.00012 1.95358 A16 1.89976 0.00001 -0.00024 0.00012 -0.00012 1.89964 A17 1.85904 -0.00005 0.00039 -0.00130 -0.00092 1.85812 A18 1.86594 0.00016 0.00144 0.00017 0.00160 1.86754 A19 2.08393 0.00007 0.00097 -0.00047 0.00012 2.08406 A20 2.10847 -0.00014 -0.00079 0.00031 -0.00085 2.10762 A21 2.08962 0.00007 0.00114 0.00063 0.00140 2.09101 A22 1.94553 -0.00001 0.00005 -0.00011 -0.00006 1.94547 A23 1.94251 -0.00005 -0.00066 -0.00005 -0.00071 1.94180 A24 1.94346 0.00004 0.00043 0.00035 0.00078 1.94424 A25 1.90055 0.00002 0.00011 0.00010 0.00021 1.90076 A26 1.87283 0.00000 0.00067 -0.00004 0.00064 1.87347 A27 1.85525 0.00000 -0.00059 -0.00026 -0.00085 1.85441 A28 1.90918 0.00040 0.00030 0.00058 0.00088 1.91006 A29 1.77221 0.00003 -0.00031 0.00057 0.00026 1.77247 A30 1.90229 0.00020 -0.00027 0.00061 0.00034 1.90263 A31 1.76771 0.00018 -0.00015 0.00115 0.00099 1.76870 D1 -1.00289 0.00002 -0.00859 0.00137 -0.00721 -1.01010 D2 1.12404 -0.00004 -0.00925 0.00129 -0.00796 1.11608 D3 -3.03466 -0.00001 -0.00810 0.00013 -0.00797 -3.04263 D4 -3.09620 0.00004 -0.00749 0.00148 -0.00601 -3.10221 D5 -0.96927 -0.00002 -0.00815 0.00140 -0.00675 -0.97602 D6 1.15521 0.00001 -0.00700 0.00024 -0.00676 1.14845 D7 1.08491 0.00003 -0.00762 0.00143 -0.00618 1.07873 D8 -3.07134 -0.00003 -0.00828 0.00135 -0.00693 -3.07828 D9 -0.94686 0.00000 -0.00713 0.00019 -0.00694 -0.95380 D10 3.07006 0.00002 0.00292 -0.00408 -0.00117 3.06889 D11 -1.09430 0.00003 0.00157 -0.00335 -0.00178 -1.09609 D12 1.01886 0.00009 0.00236 -0.00242 -0.00006 1.01880 D13 -1.05799 -0.00007 0.00232 -0.00442 -0.00209 -1.06008 D14 1.06083 -0.00007 0.00098 -0.00369 -0.00271 1.05812 D15 -3.10919 0.00000 0.00176 -0.00275 -0.00099 -3.11018 D16 1.01888 0.00003 0.00249 -0.00325 -0.00076 1.01811 D17 3.13770 0.00004 0.00114 -0.00252 -0.00138 3.13632 D18 -1.03232 0.00011 0.00193 -0.00158 0.00034 -1.03198 D19 3.03372 0.00000 -0.00103 -0.00207 -0.00310 3.03061 D20 0.97341 -0.00002 -0.00090 -0.00231 -0.00321 0.97020 D21 -1.09727 -0.00017 -0.00134 -0.00290 -0.00425 -1.10152 D22 0.04132 -0.00007 -0.03244 -0.01200 -0.04439 -0.00307 D23 3.13101 -0.00003 -0.02459 -0.00168 -0.02631 3.10470 D24 2.16109 -0.00002 -0.03362 -0.01139 -0.04498 2.11611 D25 -1.03240 0.00001 -0.02578 -0.00107 -0.02690 -1.05930 D26 -2.12035 0.00001 -0.03256 -0.01277 -0.04529 -2.16564 D27 0.96934 0.00005 -0.02471 -0.00245 -0.02720 0.94214 D28 1.36419 0.00001 0.00261 -0.00333 -0.00071 1.36347 D29 -0.71225 0.00000 0.00227 -0.00239 -0.00013 -0.71237 D30 -2.74124 -0.00007 0.00167 -0.00198 -0.00031 -2.74155 D31 2.68861 -0.00003 0.00178 -0.00309 -0.00135 2.68725 D32 0.56299 -0.00002 0.00207 -0.00310 -0.00108 0.56191 D33 -1.50368 0.00000 0.00296 -0.00298 -0.00006 -1.50374 D34 -0.50505 0.00001 0.00949 0.00723 0.01676 -0.48829 D35 -2.63067 0.00002 0.00977 0.00722 0.01704 -2.61363 D36 1.58584 0.00003 0.01067 0.00734 0.01806 1.60390 D37 1.61521 -0.00009 -0.00606 0.00310 -0.00297 1.61225 D38 -1.65681 0.00026 -0.00263 0.01196 0.00933 -1.64748 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.099452 0.001800 NO RMS Displacement 0.016699 0.001200 NO Predicted change in Energy=-5.705393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.234483 2.559935 0.827906 2 6 0 -0.639958 1.915317 0.887672 3 1 0 -0.603646 1.379324 1.834893 4 1 0 -1.530554 2.540018 0.867565 5 6 0 -0.665208 0.943567 -0.276095 6 1 0 -0.661430 1.479805 -1.230543 7 6 0 0.507549 -0.042942 -0.286169 8 1 0 0.370227 -0.750858 -1.112707 9 6 0 1.828330 0.614244 -0.433082 10 1 0 1.878745 1.690015 -0.522152 11 6 0 3.077460 -0.182792 -0.416038 12 1 0 3.876212 0.315863 -0.964457 13 1 0 2.919986 -1.174735 -0.844378 14 1 0 3.435013 -0.343891 0.607307 15 8 0 -1.915102 0.270587 -0.140186 16 8 0 -2.123608 -0.571048 -1.265256 17 1 0 -1.754468 -1.408465 -0.951855 18 8 0 0.559777 -0.826488 0.916388 19 8 0 -0.421673 -1.861840 0.840267 20 1 0 -1.166291 -1.451198 1.295789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088004 0.000000 3 H 1.763611 1.088960 0.000000 4 H 1.765595 1.088033 1.772595 0.000000 5 C 2.154277 1.516341 2.156373 2.146028 0.000000 6 H 2.491296 2.162630 3.067627 2.506289 1.094777 7 C 2.844414 2.555279 2.785049 3.486638 1.532534 8 H 3.840020 3.482884 3.764897 4.285360 2.154790 9 C 2.813565 3.087009 3.412266 4.084407 2.520085 10 H 2.298480 2.895208 3.437216 3.778509 2.662597 11 C 4.141553 4.463286 4.588838 5.504100 3.910989 12 H 4.637953 5.136578 5.388547 6.126686 4.635984 13 H 4.894508 5.022113 5.110547 6.044620 4.202828 14 H 4.327154 4.667764 4.559299 5.748176 4.387455 15 O 3.286188 2.321125 2.617279 2.512719 1.426046 16 O 4.443532 3.608092 3.965496 3.818294 2.323667 17 H 4.782434 3.958980 4.106351 4.353268 2.678655 18 O 3.403161 2.992939 2.657595 3.962982 2.460833 19 O 4.470211 3.783756 3.395223 4.539462 3.029171 20 H 4.274373 3.431764 2.935823 4.030616 2.908058 6 7 8 9 10 6 H 0.000000 7 C 2.139419 0.000000 8 H 2.460499 1.096890 0.000000 9 C 2.753914 1.482545 2.109847 0.000000 10 H 2.645467 2.222387 2.929545 1.080628 0.000000 11 C 4.172163 2.576988 2.852570 1.481851 2.226114 12 H 4.692095 3.454954 3.667669 2.136636 2.464509 13 H 4.474622 2.722573 2.598642 2.135725 3.065094 14 H 4.846072 3.075535 3.537935 2.140529 2.799004 15 O 2.054941 2.447213 2.685494 3.770567 4.068654 16 O 2.518962 2.856658 2.504959 4.208948 4.656548 17 H 3.100726 2.724796 2.229944 4.146917 4.794315 18 O 3.379297 1.436251 2.039333 2.346488 3.184629 19 O 3.938569 2.332531 2.382330 3.579793 4.445647 20 H 3.902309 2.699539 2.941465 4.027753 4.737548 11 12 13 14 15 11 C 0.000000 12 H 1.089691 0.000000 13 H 1.091890 1.775012 0.000000 14 H 1.095916 1.760788 1.750127 0.000000 15 O 5.020690 5.849854 5.095382 5.436917 0.000000 16 O 5.284224 6.072473 5.097001 5.869955 1.420425 17 H 5.013672 5.888805 4.681528 5.522230 1.871851 18 O 2.920348 3.980112 2.965158 2.931794 2.906020 19 O 4.079391 5.145020 3.804842 4.151200 2.781882 20 H 4.748539 5.801556 4.621082 4.782482 2.363744 16 17 18 19 20 16 O 0.000000 17 H 0.967343 0.000000 18 O 3.467763 3.030637 0.000000 19 O 2.999326 2.278945 1.428632 0.000000 20 H 2.872294 2.323721 1.874437 0.964667 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 0.213742 2.546387 0.862757 2 6 0 -0.652388 1.891246 0.928800 3 1 0 -0.594563 1.344210 1.868609 4 1 0 -1.550075 2.506038 0.930929 5 6 0 -0.685972 0.933507 -0.246317 6 1 0 -0.703836 1.481329 -1.194003 7 6 0 0.497343 -0.039486 -0.287690 8 1 0 0.354324 -0.738797 -1.120562 9 6 0 1.808152 0.634328 -0.447981 10 1 0 1.845148 1.711604 -0.524565 11 6 0 3.066167 -0.148686 -0.461145 12 1 0 3.850211 0.365604 -1.016309 13 1 0 2.912697 -1.137059 -0.899083 14 1 0 3.442259 -0.318174 0.554168 15 8 0 -1.925914 0.244837 -0.098377 16 8 0 -2.143525 -0.585347 -1.230211 17 1 0 -1.760008 -1.422290 -0.933236 18 8 0 0.578026 -0.836968 0.904086 19 8 0 -0.392985 -1.882345 0.831187 20 1 0 -1.134529 -1.485721 1.303822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1320213 1.1728944 0.9867940 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6568519128 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6448460334 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001367 -0.001259 0.000370 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.838479713 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087159 -0.000005555 -0.000054968 2 6 0.000031012 0.000022732 0.000025457 3 1 0.000012995 -0.000005732 0.000022032 4 1 -0.000035179 0.000004068 -0.000001399 5 6 -0.000048641 0.000005286 0.000030021 6 1 -0.000010214 0.000005953 0.000003999 7 6 0.000060499 0.000125343 -0.000167656 8 1 -0.000025049 -0.000035209 -0.000047644 9 6 -0.000008633 -0.000137499 0.000188579 10 1 -0.000106392 0.000099784 0.000000996 11 6 0.000005318 0.000009347 -0.000062599 12 1 0.000041749 0.000015442 0.000002178 13 1 0.000007280 -0.000016147 -0.000020215 14 1 0.000024187 -0.000009804 0.000024296 15 8 -0.000002283 -0.000039205 -0.000117220 16 8 -0.000020304 0.000056363 0.000106060 17 1 0.000021231 -0.000065303 -0.000041288 18 8 -0.000132083 -0.000176824 0.000083432 19 8 0.000286269 0.000035819 -0.000009374 20 1 -0.000188921 0.000111141 0.000035310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286269 RMS 0.000079419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209635 RMS 0.000064661 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 11 12 13 14 DE= -2.85D-06 DEPred=-5.71D-06 R= 4.99D-01 Trust test= 4.99D-01 RLast= 9.85D-02 DXMaxT set to 5.51D-01 ITU= 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00083 0.00405 0.00453 0.00723 0.00896 Eigenvalues --- 0.01045 0.01477 0.02354 0.03942 0.04554 Eigenvalues --- 0.05142 0.05224 0.05671 0.05698 0.06400 Eigenvalues --- 0.07165 0.07285 0.07835 0.09140 0.15697 Eigenvalues --- 0.15970 0.15996 0.15999 0.16020 0.16052 Eigenvalues --- 0.16086 0.16722 0.17352 0.18059 0.20108 Eigenvalues --- 0.21384 0.21636 0.25695 0.28152 0.30109 Eigenvalues --- 0.31060 0.33382 0.33505 0.33866 0.33890 Eigenvalues --- 0.34008 0.34077 0.34167 0.34313 0.34351 Eigenvalues --- 0.34681 0.35028 0.36378 0.38308 0.39265 Eigenvalues --- 0.42496 0.46299 0.52189 0.58912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00731314D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95177 -0.10218 0.19581 -0.01911 -0.02630 Iteration 1 RMS(Cart)= 0.00813273 RMS(Int)= 0.00004082 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 0.00007 -0.00003 0.00008 0.00005 2.05608 R2 2.05784 0.00002 -0.00004 0.00008 0.00004 2.05787 R3 2.05608 0.00003 -0.00004 0.00010 0.00006 2.05614 R4 2.86547 0.00001 0.00000 0.00014 0.00014 2.86561 R5 2.06883 0.00000 -0.00008 0.00005 -0.00004 2.06879 R6 2.89607 -0.00004 -0.00003 0.00006 0.00003 2.89610 R7 2.69484 0.00002 0.00015 -0.00015 0.00001 2.69484 R8 2.07282 0.00006 -0.00037 0.00032 -0.00006 2.07276 R9 2.80160 -0.00006 0.00014 -0.00035 -0.00021 2.80140 R10 2.71412 0.00011 0.00050 0.00038 0.00088 2.71500 R11 2.04209 0.00009 -0.00001 0.00020 0.00019 2.04228 R12 2.80029 0.00006 0.00006 -0.00005 0.00002 2.80031 R13 2.05922 0.00004 0.00002 0.00007 0.00010 2.05932 R14 2.06337 0.00002 -0.00014 0.00011 -0.00003 2.06335 R15 2.07098 0.00003 0.00003 0.00006 0.00009 2.07107 R16 2.68421 -0.00005 0.00012 -0.00034 -0.00022 2.68399 R17 1.82801 0.00005 -0.00003 0.00007 0.00004 1.82805 R18 2.69972 -0.00018 0.00028 -0.00065 -0.00036 2.69936 R19 1.82296 0.00021 -0.00009 0.00042 0.00033 1.82329 A1 1.88873 0.00003 0.00032 -0.00012 0.00020 1.88893 A2 1.89302 0.00005 -0.00031 0.00023 -0.00008 1.89294 A3 1.92934 -0.00011 0.00009 -0.00046 -0.00037 1.92897 A4 1.90284 0.00000 -0.00001 0.00012 0.00011 1.90294 A5 1.93126 0.00003 0.00012 0.00017 0.00029 1.93155 A6 1.91786 0.00001 -0.00021 0.00007 -0.00014 1.91772 A7 1.93387 -0.00001 -0.00024 -0.00004 -0.00028 1.93359 A8 1.98758 -0.00014 0.00016 -0.00028 -0.00013 1.98746 A9 1.81716 0.00013 0.00014 0.00046 0.00060 1.81776 A10 1.88276 0.00006 -0.00003 0.00015 0.00012 1.88288 A11 1.89364 -0.00003 -0.00021 -0.00002 -0.00023 1.89341 A12 1.94718 -0.00001 0.00018 -0.00027 -0.00009 1.94709 A13 1.90138 0.00002 0.00009 0.00035 0.00044 1.90182 A14 1.97910 -0.00011 0.00038 -0.00045 -0.00007 1.97903 A15 1.95358 -0.00005 -0.00029 0.00006 -0.00023 1.95334 A16 1.89964 0.00007 0.00013 0.00029 0.00042 1.90006 A17 1.85812 0.00001 0.00030 0.00002 0.00031 1.85843 A18 1.86754 0.00006 -0.00061 -0.00024 -0.00084 1.86670 A19 2.08406 -0.00020 0.00000 -0.00043 -0.00038 2.08367 A20 2.10762 0.00017 0.00028 0.00013 0.00044 2.10806 A21 2.09101 0.00003 -0.00064 0.00042 -0.00018 2.09084 A22 1.94547 0.00001 0.00010 -0.00002 0.00009 1.94555 A23 1.94180 0.00001 0.00026 -0.00009 0.00017 1.94197 A24 1.94424 0.00002 -0.00032 0.00015 -0.00018 1.94407 A25 1.90076 -0.00001 -0.00010 0.00004 -0.00006 1.90070 A26 1.87347 -0.00002 -0.00032 -0.00002 -0.00034 1.87312 A27 1.85441 0.00000 0.00037 -0.00006 0.00031 1.85472 A28 1.91006 0.00007 0.00026 -0.00012 0.00014 1.91020 A29 1.77247 0.00011 0.00008 0.00081 0.00089 1.77336 A30 1.90263 -0.00001 0.00029 0.00047 0.00076 1.90339 A31 1.76870 0.00001 -0.00004 0.00031 0.00027 1.76898 D1 -1.01010 0.00001 0.00370 0.00021 0.00391 -1.00619 D2 1.11608 -0.00001 0.00359 0.00017 0.00376 1.11984 D3 -3.04263 -0.00002 0.00399 0.00000 0.00398 -3.03864 D4 -3.10221 0.00004 0.00317 0.00054 0.00371 -3.09850 D5 -0.97602 0.00001 0.00305 0.00051 0.00356 -0.97246 D6 1.14845 0.00000 0.00345 0.00033 0.00378 1.15224 D7 1.07873 0.00001 0.00324 0.00024 0.00348 1.08221 D8 -3.07828 -0.00001 0.00313 0.00020 0.00333 -3.07494 D9 -0.95380 -0.00002 0.00353 0.00003 0.00356 -0.95024 D10 3.06889 0.00006 0.00227 0.00122 0.00349 3.07238 D11 -1.09609 0.00009 0.00275 0.00154 0.00429 -1.09179 D12 1.01880 0.00006 0.00202 0.00094 0.00296 1.02176 D13 -1.06008 0.00000 0.00204 0.00109 0.00313 -1.05696 D14 1.05812 0.00003 0.00252 0.00141 0.00393 1.06205 D15 -3.11018 0.00000 0.00179 0.00081 0.00260 -3.10758 D16 1.01811 0.00000 0.00186 0.00100 0.00286 1.02098 D17 3.13632 0.00003 0.00234 0.00132 0.00367 3.13999 D18 -1.03198 -0.00001 0.00161 0.00073 0.00234 -1.02964 D19 3.03061 0.00004 -0.00145 0.00042 -0.00103 3.02958 D20 0.97020 0.00000 -0.00115 0.00024 -0.00091 0.96929 D21 -1.10152 -0.00005 -0.00108 0.00023 -0.00085 -1.10237 D22 -0.00307 -0.00002 0.02102 -0.00345 0.01757 0.01450 D23 3.10470 0.00001 0.01312 0.00065 0.01378 3.11848 D24 2.11611 -0.00001 0.02148 -0.00309 0.01839 2.13450 D25 -1.05930 0.00002 0.01358 0.00101 0.01459 -1.04471 D26 -2.16564 0.00008 0.02158 -0.00305 0.01852 -2.14711 D27 0.94214 0.00010 0.01368 0.00105 0.01473 0.95687 D28 1.36347 0.00003 -0.00194 0.00100 -0.00094 1.36253 D29 -0.71237 0.00002 -0.00207 0.00053 -0.00155 -0.71392 D30 -2.74155 -0.00010 -0.00208 0.00030 -0.00177 -2.74333 D31 2.68725 0.00000 0.00009 -0.00076 -0.00066 2.68660 D32 0.56191 0.00000 -0.00003 -0.00074 -0.00077 0.56115 D33 -1.50374 -0.00001 -0.00046 -0.00070 -0.00116 -1.50490 D34 -0.48829 0.00002 -0.00781 0.00334 -0.00447 -0.49276 D35 -2.61363 0.00002 -0.00793 0.00336 -0.00458 -2.61821 D36 1.60390 0.00001 -0.00837 0.00340 -0.00497 1.59893 D37 1.61225 -0.00003 -0.00168 -0.00091 -0.00259 1.60966 D38 -1.64748 0.00013 0.00383 0.00011 0.00394 -1.64354 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.047798 0.001800 NO RMS Displacement 0.008131 0.001200 NO Predicted change in Energy=-2.845952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231569 2.564802 0.820931 2 6 0 -0.640868 1.917773 0.884314 3 1 0 -0.601505 1.384855 1.833170 4 1 0 -1.533328 2.539840 0.863533 5 6 0 -0.664967 0.942594 -0.276703 6 1 0 -0.660449 1.476319 -1.232534 7 6 0 0.508146 -0.043548 -0.282857 8 1 0 0.374022 -0.751958 -1.109457 9 6 0 1.829093 0.614149 -0.424793 10 1 0 1.880187 1.691261 -0.496858 11 6 0 3.077847 -0.183667 -0.421006 12 1 0 3.875365 0.321123 -0.965701 13 1 0 2.918756 -1.170359 -0.860689 14 1 0 3.438426 -0.356764 0.599364 15 8 0 -1.914744 0.269416 -0.140668 16 8 0 -2.122174 -0.574235 -1.264279 17 1 0 -1.751019 -1.410731 -0.950732 18 8 0 0.557067 -0.826327 0.920894 19 8 0 -0.424352 -1.861407 0.844316 20 1 0 -1.171231 -1.448716 1.294624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088031 0.000000 3 H 1.763778 1.088980 0.000000 4 H 1.765588 1.088063 1.772703 0.000000 5 C 2.154098 1.516417 2.156661 2.146016 0.000000 6 H 2.489420 2.162478 3.067634 2.507288 1.094758 7 C 2.845757 2.555251 2.783744 3.486505 1.532549 8 H 3.840259 3.483187 3.765193 4.285628 2.155106 9 C 2.812287 3.084463 3.405906 4.083374 2.519949 10 H 2.284203 2.883516 3.417852 3.771318 2.662101 11 C 4.147021 4.466404 4.591209 5.507310 3.911259 12 H 4.637176 5.134999 5.385868 6.125583 4.634173 13 H 4.899004 5.025189 5.116467 6.046451 4.201033 14 H 4.343796 4.679248 4.569087 5.760072 4.392455 15 O 3.286356 2.321731 2.620084 2.511717 1.426049 16 O 4.443170 3.608438 3.967954 3.817301 2.323688 17 H 4.782710 3.959643 4.109354 4.352695 2.678052 18 O 3.408180 2.994407 2.657793 3.962842 2.461034 19 O 4.474607 3.785589 3.398152 4.538851 3.029357 20 H 4.277915 3.432622 2.940025 4.028093 2.905811 6 7 8 9 10 6 H 0.000000 7 C 2.139508 0.000000 8 H 2.459776 1.096860 0.000000 9 C 2.755649 1.482435 2.110034 0.000000 10 H 2.653724 2.222129 2.934814 1.080729 0.000000 11 C 4.170011 2.577224 2.847383 1.481861 2.226095 12 H 4.688207 3.455058 3.664911 2.136744 2.465325 13 H 4.466977 2.722983 2.590872 2.135846 3.065920 14 H 4.849414 3.076193 3.530839 2.140449 2.797180 15 O 2.054761 2.447153 2.687044 3.770396 4.068172 16 O 2.518416 2.857166 2.507299 4.210642 4.662650 17 H 3.099003 2.723797 2.230465 4.146559 4.797293 18 O 3.379612 1.436716 2.039941 2.346038 3.177879 19 O 3.938206 2.333385 2.384430 3.580088 4.441971 20 H 3.899136 2.698750 2.941578 4.026630 4.730752 11 12 13 14 15 11 C 0.000000 12 H 1.089743 0.000000 13 H 1.091875 1.775006 0.000000 14 H 1.095963 1.760646 1.750357 0.000000 15 O 5.020940 5.848822 5.094517 5.440237 0.000000 16 O 5.282412 6.071350 5.092075 5.868623 1.420308 17 H 5.010414 5.886913 4.676824 5.517607 1.872406 18 O 2.927121 3.985847 2.978249 2.937022 2.904723 19 O 4.084269 5.150453 3.815883 4.152711 2.780624 20 H 4.753777 5.805990 4.631506 4.787973 2.358994 16 17 18 19 20 16 O 0.000000 17 H 0.967365 0.000000 18 O 3.466535 3.028494 0.000000 19 O 2.997597 2.277137 1.428439 0.000000 20 H 2.866530 2.319314 1.874582 0.964841 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 0.212289 2.551318 0.855604 2 6 0 -0.652252 1.894340 0.924599 3 1 0 -0.592240 1.350108 1.865921 4 1 0 -1.551351 2.507121 0.925761 5 6 0 -0.684695 0.933476 -0.248093 6 1 0 -0.700953 1.479068 -1.197073 7 6 0 0.498365 -0.040022 -0.285207 8 1 0 0.358468 -0.739477 -1.118449 9 6 0 1.809972 0.633355 -0.439689 10 1 0 1.848705 1.711761 -0.498969 11 6 0 3.066859 -0.151165 -0.465684 12 1 0 3.850306 0.368787 -1.016503 13 1 0 2.911056 -1.133942 -0.915202 14 1 0 3.445425 -0.333108 0.546600 15 8 0 -1.925077 0.245448 -0.100830 16 8 0 -2.141590 -0.586312 -1.231569 17 1 0 -1.756808 -1.422663 -0.934493 18 8 0 0.574592 -0.837150 0.907658 19 8 0 -0.397102 -1.881543 0.833552 20 1 0 -1.140966 -1.482426 1.300767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1302261 1.1729013 0.9865829 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6277755964 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6157725788 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 0.000399 0.000348 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482136 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016230 0.000007182 -0.000008424 2 6 -0.000019639 -0.000015856 0.000012523 3 1 0.000003289 -0.000005467 0.000007396 4 1 -0.000011485 0.000003400 -0.000000032 5 6 -0.000003709 0.000016057 0.000003591 6 1 0.000001472 0.000006245 -0.000002242 7 6 0.000031343 0.000036378 -0.000048611 8 1 -0.000003910 -0.000022480 0.000004774 9 6 0.000015207 -0.000022725 0.000023069 10 1 -0.000009516 0.000005366 -0.000017085 11 6 -0.000007471 0.000026176 -0.000006956 12 1 0.000015802 0.000006363 0.000002589 13 1 -0.000002151 -0.000014571 -0.000013189 14 1 0.000004227 -0.000011835 0.000013603 15 8 -0.000032181 -0.000032707 -0.000016843 16 8 -0.000027759 0.000072117 -0.000031782 17 1 0.000027028 -0.000036389 0.000039976 18 8 -0.000028712 -0.000053022 0.000049805 19 8 0.000056006 0.000031852 -0.000042953 20 1 -0.000024071 0.000003918 0.000030789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072117 RMS 0.000024884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055914 RMS 0.000015485 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 11 12 13 14 15 DE= -2.42D-06 DEPred=-2.85D-06 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 9.2733D-01 1.3196D-01 Trust test= 8.51D-01 RLast= 4.40D-02 DXMaxT set to 5.51D-01 ITU= 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00089 0.00403 0.00457 0.00767 0.00903 Eigenvalues --- 0.01415 0.01476 0.02509 0.03962 0.04556 Eigenvalues --- 0.05190 0.05344 0.05650 0.05702 0.06412 Eigenvalues --- 0.07164 0.07287 0.07840 0.09255 0.15561 Eigenvalues --- 0.15796 0.15992 0.15999 0.16007 0.16046 Eigenvalues --- 0.16087 0.16722 0.17189 0.18116 0.20103 Eigenvalues --- 0.21581 0.22141 0.25719 0.28238 0.30239 Eigenvalues --- 0.31325 0.33387 0.33578 0.33863 0.33942 Eigenvalues --- 0.34025 0.34110 0.34252 0.34294 0.34440 Eigenvalues --- 0.34603 0.35081 0.36340 0.38136 0.38688 Eigenvalues --- 0.42857 0.46354 0.52288 0.57525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.39893559D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01581 -0.02924 0.03239 -0.02146 0.00250 Iteration 1 RMS(Cart)= 0.00084623 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 0.00002 0.00000 0.00006 0.00006 2.05614 R2 2.05787 0.00001 0.00000 0.00001 0.00002 2.05789 R3 2.05614 0.00001 0.00000 0.00003 0.00003 2.05617 R4 2.86561 0.00000 0.00000 -0.00001 -0.00002 2.86560 R5 2.06879 0.00001 0.00000 0.00001 0.00001 2.06880 R6 2.89610 0.00005 0.00000 0.00013 0.00013 2.89623 R7 2.69484 0.00003 -0.00003 0.00008 0.00005 2.69490 R8 2.07276 0.00001 0.00004 0.00002 0.00006 2.07282 R9 2.80140 0.00001 -0.00002 0.00001 -0.00001 2.80139 R10 2.71500 0.00004 -0.00005 0.00011 0.00006 2.71506 R11 2.04228 0.00001 0.00000 0.00003 0.00002 2.04231 R12 2.80031 0.00001 -0.00001 0.00001 0.00000 2.80032 R13 2.05932 0.00001 -0.00001 0.00003 0.00003 2.05934 R14 2.06335 0.00002 0.00001 0.00006 0.00007 2.06341 R15 2.07107 0.00002 -0.00001 0.00004 0.00003 2.07110 R16 2.68399 -0.00003 0.00000 -0.00008 -0.00009 2.68391 R17 1.82805 0.00006 0.00000 0.00009 0.00009 1.82815 R18 2.69936 -0.00005 -0.00003 -0.00014 -0.00016 2.69920 R19 1.82329 0.00004 0.00000 0.00007 0.00007 1.82336 A1 1.88893 0.00000 -0.00003 0.00001 -0.00002 1.88891 A2 1.89294 0.00001 0.00003 0.00006 0.00009 1.89303 A3 1.92897 -0.00001 -0.00002 -0.00014 -0.00016 1.92882 A4 1.90294 0.00000 0.00000 0.00005 0.00005 1.90300 A5 1.93155 0.00000 -0.00001 0.00002 0.00001 1.93156 A6 1.91772 0.00000 0.00002 0.00001 0.00003 1.91775 A7 1.93359 0.00000 0.00003 -0.00008 -0.00005 1.93354 A8 1.98746 -0.00001 -0.00001 -0.00011 -0.00011 1.98735 A9 1.81776 -0.00001 0.00000 0.00003 0.00003 1.81779 A10 1.88288 0.00000 0.00000 -0.00001 -0.00001 1.88287 A11 1.89341 -0.00001 0.00000 -0.00002 -0.00002 1.89339 A12 1.94709 0.00002 -0.00003 0.00019 0.00016 1.94726 A13 1.90182 0.00000 -0.00001 0.00005 0.00004 1.90186 A14 1.97903 0.00001 -0.00005 0.00002 -0.00002 1.97900 A15 1.95334 0.00000 0.00003 -0.00010 -0.00007 1.95328 A16 1.90006 0.00000 0.00000 0.00014 0.00014 1.90019 A17 1.85843 -0.00001 -0.00002 -0.00017 -0.00019 1.85825 A18 1.86670 -0.00001 0.00004 0.00005 0.00009 1.86679 A19 2.08367 -0.00002 -0.00002 -0.00016 -0.00018 2.08349 A20 2.10806 0.00001 0.00000 0.00012 0.00011 2.10817 A21 2.09084 0.00000 0.00007 0.00007 0.00013 2.09097 A22 1.94555 0.00001 -0.00001 0.00006 0.00005 1.94560 A23 1.94197 0.00000 -0.00002 -0.00005 -0.00007 1.94190 A24 1.94407 0.00001 0.00003 0.00005 0.00008 1.94415 A25 1.90070 0.00000 0.00001 -0.00001 0.00000 1.90070 A26 1.87312 -0.00001 0.00003 -0.00002 0.00001 1.87313 A27 1.85472 0.00000 -0.00003 -0.00004 -0.00007 1.85465 A28 1.91020 -0.00001 -0.00005 0.00008 0.00003 1.91023 A29 1.77336 -0.00005 0.00000 -0.00027 -0.00027 1.77309 A30 1.90339 -0.00002 -0.00003 -0.00011 -0.00015 1.90324 A31 1.76898 0.00001 -0.00001 0.00013 0.00011 1.76909 D1 -1.00619 0.00000 -0.00036 0.00031 -0.00004 -1.00624 D2 1.11984 0.00000 -0.00034 0.00016 -0.00017 1.11967 D3 -3.03864 0.00001 -0.00037 0.00036 -0.00002 -3.03866 D4 -3.09850 0.00000 -0.00031 0.00038 0.00008 -3.09842 D5 -0.97246 0.00000 -0.00029 0.00023 -0.00005 -0.97252 D6 1.15224 0.00001 -0.00032 0.00043 0.00010 1.15234 D7 1.08221 0.00000 -0.00031 0.00030 -0.00001 1.08220 D8 -3.07494 -0.00001 -0.00029 0.00015 -0.00014 -3.07508 D9 -0.95024 0.00001 -0.00033 0.00035 0.00001 -0.95023 D10 3.07238 -0.00001 -0.00020 -0.00002 -0.00022 3.07216 D11 -1.09179 0.00000 -0.00023 0.00020 -0.00003 -1.09182 D12 1.02176 0.00000 -0.00020 0.00022 0.00002 1.02178 D13 -1.05696 -0.00001 -0.00016 -0.00020 -0.00037 -1.05732 D14 1.06205 0.00000 -0.00020 0.00002 -0.00018 1.06188 D15 -3.10758 0.00000 -0.00016 0.00004 -0.00012 -3.10770 D16 1.02098 -0.00001 -0.00018 -0.00012 -0.00030 1.02068 D17 3.13999 0.00000 -0.00021 0.00010 -0.00011 3.13988 D18 -1.02964 0.00000 -0.00017 0.00012 -0.00005 -1.02970 D19 3.02958 0.00000 0.00021 -0.00011 0.00010 3.02968 D20 0.96929 0.00000 0.00018 -0.00003 0.00015 0.96944 D21 -1.10237 0.00000 0.00019 -0.00011 0.00008 -1.10230 D22 0.01450 0.00000 -0.00204 -0.00080 -0.00284 0.01166 D23 3.11848 0.00000 -0.00124 0.00020 -0.00105 3.11744 D24 2.13450 0.00000 -0.00208 -0.00063 -0.00271 2.13179 D25 -1.04471 0.00001 -0.00128 0.00037 -0.00091 -1.04562 D26 -2.14711 -0.00001 -0.00208 -0.00073 -0.00281 -2.14992 D27 0.95687 0.00000 -0.00128 0.00027 -0.00101 0.95586 D28 1.36253 0.00000 0.00026 0.00010 0.00036 1.36289 D29 -0.71392 0.00000 0.00026 0.00020 0.00046 -0.71346 D30 -2.74333 0.00001 0.00025 0.00010 0.00035 -2.74298 D31 2.68660 0.00000 0.00000 0.00045 0.00044 2.68704 D32 0.56115 0.00000 0.00001 0.00045 0.00046 0.56161 D33 -1.50490 0.00001 0.00005 0.00049 0.00054 -1.50435 D34 -0.49276 0.00001 0.00080 0.00144 0.00224 -0.49052 D35 -2.61821 0.00001 0.00081 0.00145 0.00226 -2.61595 D36 1.59893 0.00001 0.00085 0.00149 0.00234 1.60127 D37 1.60966 0.00000 0.00021 -0.00038 -0.00018 1.60948 D38 -1.64354 -0.00003 -0.00060 -0.00100 -0.00160 -1.64515 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005586 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-9.381615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.232030 2.564411 0.820995 2 6 0 -0.640628 1.917635 0.884495 3 1 0 -0.601176 1.384550 1.833262 4 1 0 -1.532962 2.539915 0.863950 5 6 0 -0.665065 0.942668 -0.276684 6 1 0 -0.660557 1.476607 -1.232402 7 6 0 0.508062 -0.043561 -0.283111 8 1 0 0.373719 -0.752052 -1.109648 9 6 0 1.828992 0.614129 -0.425191 10 1 0 1.879694 1.691100 -0.499814 11 6 0 3.077904 -0.183439 -0.420369 12 1 0 3.875657 0.321228 -0.964864 13 1 0 2.919170 -1.170372 -0.859726 14 1 0 3.437990 -0.356131 0.600262 15 8 0 -1.914992 0.269705 -0.140664 16 8 0 -2.122657 -0.573780 -1.264297 17 1 0 -1.751430 -1.410268 -0.950660 18 8 0 0.557022 -0.826472 0.920588 19 8 0 -0.424142 -1.861646 0.843594 20 1 0 -1.170789 -1.449811 1.295152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088064 0.000000 3 H 1.763800 1.088988 0.000000 4 H 1.765685 1.088079 1.772755 0.000000 5 C 2.154004 1.516408 2.156668 2.146041 0.000000 6 H 2.489271 2.162442 3.067621 2.507271 1.094764 7 C 2.845481 2.555206 2.783693 3.486528 1.532617 8 H 3.840102 3.483207 3.765131 4.285740 2.155220 9 C 2.811916 3.084384 3.405860 4.083292 2.519983 10 H 2.285171 2.884381 3.419348 3.771812 2.661905 11 C 4.146163 4.465944 4.590542 5.506925 3.911340 12 H 4.636505 5.134732 5.385369 6.125381 4.634429 13 H 4.898382 5.024963 5.115921 6.046385 4.201382 14 H 4.342404 4.678239 4.567836 5.759078 4.392149 15 O 3.286361 2.321772 2.620187 2.511782 1.426078 16 O 4.443111 3.608443 3.967976 3.817364 2.323697 17 H 4.782359 3.959371 4.109053 4.352527 2.677824 18 O 3.407877 2.994293 2.657634 3.962803 2.461059 19 O 4.474489 3.785697 3.398319 4.539122 3.029396 20 H 4.278634 3.433570 2.940684 4.029270 2.906953 6 7 8 9 10 6 H 0.000000 7 C 2.139564 0.000000 8 H 2.460023 1.096892 0.000000 9 C 2.755597 1.482431 2.110155 0.000000 10 H 2.652465 2.222022 2.934084 1.080742 0.000000 11 C 4.170281 2.577304 2.847989 1.481863 2.226188 12 H 4.688679 3.455221 3.665578 2.136790 2.465093 13 H 4.467642 2.723166 2.591674 2.135826 3.065626 14 H 4.849296 3.076122 3.531331 2.140522 2.798144 15 O 2.054777 2.447369 2.687213 3.770544 4.068045 16 O 2.518499 2.857366 2.507507 4.210791 4.661859 17 H 3.098940 2.723750 2.230423 4.146532 4.796541 18 O 3.379650 1.436746 2.039852 2.346138 3.178863 19 O 3.938220 2.333217 2.383891 3.579929 4.442342 20 H 3.900357 2.699443 2.942012 4.027173 4.732089 11 12 13 14 15 11 C 0.000000 12 H 1.089758 0.000000 13 H 1.091910 1.775047 0.000000 14 H 1.095980 1.760679 1.750351 0.000000 15 O 5.021214 5.849237 5.095095 5.440134 0.000000 16 O 5.283031 6.072106 5.093095 5.868965 1.420261 17 H 5.010867 5.887477 4.677641 5.517848 1.872207 18 O 2.926859 3.985659 2.977840 2.936631 2.904947 19 O 4.083909 5.150119 3.815350 4.152330 2.781017 20 H 4.753747 5.806106 4.631345 4.787468 2.360538 16 17 18 19 20 16 O 0.000000 17 H 0.967415 0.000000 18 O 3.466736 3.028422 0.000000 19 O 2.997792 2.277012 1.428354 0.000000 20 H 2.867797 2.319995 1.874615 0.964880 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 0.212835 2.550831 0.855904 2 6 0 -0.651897 1.894069 0.925079 3 1 0 -0.591665 1.349605 1.866263 4 1 0 -1.550889 2.507035 0.926633 5 6 0 -0.684797 0.933502 -0.247833 6 1 0 -0.701198 1.479375 -1.196654 7 6 0 0.498299 -0.040040 -0.285437 8 1 0 0.358105 -0.739522 -1.118649 9 6 0 1.809847 0.633383 -0.440173 10 1 0 1.848108 1.711681 -0.501931 11 6 0 3.066926 -0.150859 -0.465344 12 1 0 3.850530 0.369034 -1.016025 13 1 0 2.911464 -1.133849 -0.914599 14 1 0 3.445128 -0.332471 0.547154 15 8 0 -1.925293 0.245640 -0.100480 16 8 0 -2.142155 -0.585880 -1.231271 17 1 0 -1.757238 -1.422234 -0.934215 18 8 0 0.574735 -0.837386 0.907306 19 8 0 -0.396688 -1.881888 0.832818 20 1 0 -1.140246 -1.483697 1.301389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1303913 1.1728529 0.9864911 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6203789077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6083759292 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000063 -0.000002 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482243 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003524 0.000002567 -0.000000330 2 6 -0.000001590 -0.000003952 0.000009929 3 1 -0.000000890 -0.000001793 0.000001850 4 1 -0.000000078 -0.000001166 0.000001936 5 6 -0.000009620 0.000007555 -0.000001195 6 1 0.000002124 0.000000779 -0.000003884 7 6 -0.000005034 0.000011825 -0.000022341 8 1 0.000001301 -0.000001437 0.000002455 9 6 0.000001798 -0.000003632 0.000005064 10 1 -0.000004303 -0.000003444 -0.000008055 11 6 0.000002826 0.000011838 -0.000002024 12 1 0.000000200 0.000001090 0.000007608 13 1 0.000003565 -0.000002752 -0.000007683 14 1 -0.000004194 -0.000009044 0.000002236 15 8 0.000012253 0.000002451 0.000012159 16 8 0.000008713 0.000001189 -0.000008006 17 1 0.000000127 -0.000010561 -0.000003934 18 8 -0.000005258 -0.000015292 0.000028158 19 8 -0.000003706 0.000000518 -0.000007513 20 1 0.000005291 0.000013263 -0.000006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028158 RMS 0.000007603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036811 RMS 0.000009354 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 11 12 13 14 15 16 DE= -1.07D-07 DEPred=-9.38D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.82D-03 DXMaxT set to 5.51D-01 ITU= 0 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00077 0.00347 0.00479 0.00627 0.00868 Eigenvalues --- 0.01474 0.01692 0.02493 0.04167 0.04592 Eigenvalues --- 0.05191 0.05364 0.05656 0.05693 0.06342 Eigenvalues --- 0.07165 0.07277 0.07903 0.09261 0.15738 Eigenvalues --- 0.15941 0.15989 0.16000 0.16046 0.16057 Eigenvalues --- 0.16114 0.16810 0.17987 0.18051 0.20071 Eigenvalues --- 0.21664 0.22069 0.25274 0.28489 0.30003 Eigenvalues --- 0.31989 0.33322 0.33484 0.33838 0.33965 Eigenvalues --- 0.34036 0.34057 0.34262 0.34320 0.34352 Eigenvalues --- 0.34823 0.35147 0.36383 0.38016 0.39939 Eigenvalues --- 0.43839 0.47614 0.52293 0.57376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.88587691D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93886 0.13846 -0.06811 0.02120 -0.03041 Iteration 1 RMS(Cart)= 0.00091545 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00000 -0.00001 0.00004 0.00003 2.05617 R2 2.05789 0.00000 0.00000 0.00001 0.00001 2.05790 R3 2.05617 0.00000 0.00000 0.00001 0.00001 2.05618 R4 2.86560 0.00001 0.00001 0.00002 0.00003 2.86563 R5 2.06880 0.00000 0.00000 0.00001 0.00002 2.06882 R6 2.89623 -0.00001 -0.00001 0.00009 0.00008 2.89631 R7 2.69490 -0.00001 -0.00005 0.00003 -0.00002 2.69488 R8 2.07282 0.00000 0.00004 0.00000 0.00004 2.07286 R9 2.80139 0.00000 -0.00004 0.00001 -0.00003 2.80136 R10 2.71506 0.00002 -0.00001 0.00014 0.00013 2.71519 R11 2.04231 0.00000 0.00000 0.00000 0.00000 2.04231 R12 2.80032 0.00000 -0.00001 0.00002 0.00001 2.80032 R13 2.05934 0.00000 -0.00001 0.00001 0.00001 2.05935 R14 2.06341 0.00001 0.00001 0.00005 0.00006 2.06347 R15 2.07110 0.00000 -0.00001 0.00003 0.00002 2.07112 R16 2.68391 0.00001 -0.00002 0.00000 -0.00002 2.68388 R17 1.82815 0.00001 -0.00002 0.00009 0.00007 1.82822 R18 2.69920 -0.00001 -0.00004 -0.00006 -0.00010 2.69910 R19 1.82336 0.00000 0.00001 0.00002 0.00004 1.82340 A1 1.88891 0.00000 -0.00003 0.00003 0.00000 1.88891 A2 1.89303 0.00000 0.00004 0.00001 0.00005 1.89308 A3 1.92882 0.00000 -0.00003 -0.00008 -0.00011 1.92871 A4 1.90300 0.00000 0.00000 0.00003 0.00003 1.90303 A5 1.93156 0.00000 0.00000 0.00002 0.00002 1.93158 A6 1.91775 0.00000 0.00002 -0.00001 0.00001 1.91776 A7 1.93354 0.00000 0.00002 0.00003 0.00004 1.93358 A8 1.98735 0.00001 -0.00002 0.00000 -0.00002 1.98732 A9 1.81779 0.00001 0.00004 -0.00001 0.00004 1.81783 A10 1.88287 0.00000 0.00001 0.00001 0.00002 1.88289 A11 1.89339 0.00001 0.00001 -0.00002 -0.00001 1.89338 A12 1.94726 -0.00002 -0.00005 -0.00001 -0.00006 1.94719 A13 1.90186 0.00000 0.00001 0.00001 0.00002 1.90188 A14 1.97900 0.00002 -0.00004 0.00017 0.00013 1.97913 A15 1.95328 -0.00003 0.00002 -0.00017 -0.00015 1.95312 A16 1.90019 -0.00001 0.00004 0.00011 0.00015 1.90034 A17 1.85825 0.00001 -0.00002 -0.00019 -0.00021 1.85804 A18 1.86679 0.00001 0.00000 0.00005 0.00005 1.86684 A19 2.08349 -0.00001 -0.00006 -0.00015 -0.00022 2.08327 A20 2.10817 0.00000 0.00004 0.00012 0.00015 2.10832 A21 2.09097 0.00000 0.00010 0.00006 0.00014 2.09111 A22 1.94560 0.00000 -0.00002 0.00006 0.00004 1.94564 A23 1.94190 0.00000 -0.00002 -0.00003 -0.00004 1.94186 A24 1.94415 0.00000 0.00004 0.00005 0.00008 1.94423 A25 1.90070 0.00000 0.00001 -0.00002 -0.00001 1.90069 A26 1.87313 0.00000 0.00002 -0.00001 0.00002 1.87315 A27 1.85465 0.00000 -0.00003 -0.00006 -0.00009 1.85456 A28 1.91023 -0.00002 -0.00004 -0.00003 -0.00007 1.91016 A29 1.77309 0.00001 0.00009 -0.00023 -0.00014 1.77295 A30 1.90324 -0.00004 0.00003 -0.00023 -0.00020 1.90304 A31 1.76909 -0.00003 0.00001 -0.00006 -0.00004 1.76904 D1 -1.00624 0.00000 -0.00026 0.00053 0.00027 -1.00596 D2 1.11967 0.00001 -0.00025 0.00056 0.00031 1.11998 D3 -3.03866 -0.00001 -0.00030 0.00054 0.00024 -3.03842 D4 -3.09842 0.00000 -0.00020 0.00053 0.00033 -3.09809 D5 -0.97252 0.00001 -0.00019 0.00056 0.00037 -0.97215 D6 1.15234 -0.00001 -0.00024 0.00054 0.00030 1.15264 D7 1.08220 0.00000 -0.00022 0.00049 0.00027 1.08247 D8 -3.07508 0.00001 -0.00021 0.00052 0.00031 -3.07478 D9 -0.95023 -0.00001 -0.00026 0.00050 0.00024 -0.94998 D10 3.07216 -0.00001 -0.00008 -0.00097 -0.00105 3.07111 D11 -1.09182 0.00000 -0.00005 -0.00071 -0.00076 -1.09259 D12 1.02178 0.00000 -0.00008 -0.00064 -0.00072 1.02107 D13 -1.05732 0.00000 -0.00007 -0.00093 -0.00100 -1.05832 D14 1.06188 0.00000 -0.00004 -0.00067 -0.00071 1.06116 D15 -3.10770 0.00001 -0.00006 -0.00060 -0.00067 -3.10837 D16 1.02068 -0.00001 -0.00008 -0.00096 -0.00104 1.01964 D17 3.13988 0.00000 -0.00006 -0.00069 -0.00075 3.13913 D18 -1.02970 0.00000 -0.00008 -0.00063 -0.00070 -1.03040 D19 3.02968 0.00000 0.00008 0.00035 0.00043 3.03011 D20 0.96944 0.00000 0.00004 0.00033 0.00037 0.96981 D21 -1.10230 0.00001 0.00005 0.00034 0.00039 -1.10191 D22 0.01166 -0.00001 -0.00211 -0.00060 -0.00270 0.00896 D23 3.11744 0.00000 -0.00099 0.00033 -0.00066 3.11678 D24 2.13179 0.00000 -0.00210 -0.00039 -0.00248 2.12930 D25 -1.04562 0.00000 -0.00098 0.00054 -0.00044 -1.04606 D26 -2.14992 0.00001 -0.00210 -0.00053 -0.00263 -2.15255 D27 0.95586 0.00001 -0.00098 0.00040 -0.00058 0.95527 D28 1.36289 -0.00002 0.00013 -0.00064 -0.00050 1.36239 D29 -0.71346 -0.00001 0.00012 -0.00044 -0.00032 -0.71377 D30 -2.74298 -0.00001 0.00009 -0.00050 -0.00041 -2.74339 D31 2.68704 0.00001 -0.00014 0.00098 0.00084 2.68788 D32 0.56161 0.00001 -0.00013 0.00099 0.00085 0.56246 D33 -1.50435 0.00001 -0.00010 0.00105 0.00094 -1.50341 D34 -0.49052 0.00001 0.00097 0.00191 0.00288 -0.48764 D35 -2.61595 0.00001 0.00098 0.00191 0.00290 -2.61305 D36 1.60127 0.00001 0.00101 0.00197 0.00298 1.60426 D37 1.60948 0.00000 0.00011 0.00055 0.00066 1.61014 D38 -1.64515 0.00001 0.00009 0.00086 0.00095 -1.64419 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005995 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-7.479713D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231714 2.564138 0.821794 2 6 0 -0.640840 1.917173 0.885090 3 1 0 -0.601211 1.383674 1.833623 4 1 0 -1.533320 2.539266 0.864837 5 6 0 -0.665041 0.942726 -0.276550 6 1 0 -0.660374 1.477066 -1.232053 7 6 0 0.508129 -0.043517 -0.283155 8 1 0 0.373438 -0.752331 -1.109385 9 6 0 1.829082 0.613995 -0.425675 10 1 0 1.879458 1.690791 -0.502987 11 6 0 3.078073 -0.183455 -0.420249 12 1 0 3.876062 0.321241 -0.964376 13 1 0 2.919593 -1.170425 -0.859692 14 1 0 3.437713 -0.356225 0.600535 15 8 0 -1.914940 0.269620 -0.141085 16 8 0 -2.121989 -0.573744 -1.264908 17 1 0 -1.751301 -1.410358 -0.950857 18 8 0 0.557210 -0.826232 0.920750 19 8 0 -0.424521 -1.860825 0.844122 20 1 0 -1.171090 -1.448160 1.295090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088081 0.000000 3 H 1.763819 1.088993 0.000000 4 H 1.765734 1.088086 1.772784 0.000000 5 C 2.153951 1.516424 2.156696 2.146069 0.000000 6 H 2.489142 2.162492 3.067668 2.507439 1.094773 7 C 2.845554 2.555236 2.783569 3.486569 1.532659 8 H 3.840377 3.483238 3.764805 4.285777 2.155288 9 C 2.812618 3.084947 3.406341 4.083851 2.520109 10 H 2.287539 2.886157 3.421664 3.773314 2.661831 11 C 4.146528 4.466191 4.590530 5.507231 3.911500 12 H 4.637052 5.135165 5.385493 6.125934 4.634756 13 H 4.898882 5.025357 5.115998 6.046837 4.201792 14 H 4.342338 4.678023 4.567347 5.758896 4.391940 15 O 3.286346 2.321810 2.620396 2.511734 1.426068 16 O 4.443033 3.608458 3.968015 3.817483 2.323624 17 H 4.782390 3.959330 4.108850 4.352446 2.677994 18 O 3.407396 2.993805 2.656871 3.962325 2.461023 19 O 4.473414 3.784408 3.396631 4.537693 3.028803 20 H 4.276728 3.431433 2.938378 4.026896 2.905593 6 7 8 9 10 6 H 0.000000 7 C 2.139621 0.000000 8 H 2.460492 1.096912 0.000000 9 C 2.755454 1.482414 2.110262 0.000000 10 H 2.651030 2.221867 2.933370 1.080743 0.000000 11 C 4.170412 2.577400 2.848434 1.481868 2.226280 12 H 4.689012 3.455443 3.666328 2.136827 2.464747 13 H 4.468112 2.723505 2.592307 2.135823 3.065237 14 H 4.849087 3.075899 3.531360 2.140590 2.799320 15 O 2.054768 2.447346 2.686757 3.770582 4.067942 16 O 2.518575 2.857009 2.506638 4.210226 4.660496 17 H 3.099421 2.723803 2.229943 4.146440 4.795844 18 O 3.379682 1.436816 2.039775 2.346226 3.179744 19 O 3.937974 2.333066 2.383629 3.579923 4.442634 20 H 3.899260 2.698825 2.941300 4.026730 4.732012 11 12 13 14 15 11 C 0.000000 12 H 1.089761 0.000000 13 H 1.091941 1.775066 0.000000 14 H 1.095988 1.760698 1.750323 0.000000 15 O 5.021293 5.849460 5.095374 5.439906 0.000000 16 O 5.282652 6.071897 5.092914 5.868345 1.420250 17 H 5.010957 5.887770 4.677941 5.517597 1.872120 18 O 2.926806 3.985621 2.978137 2.936110 2.905153 19 O 4.084161 5.150446 3.816115 4.152108 2.780427 20 H 4.753657 5.806007 4.631837 4.787044 2.359381 16 17 18 19 20 16 O 0.000000 17 H 0.967450 0.000000 18 O 3.466837 3.028752 0.000000 19 O 2.997662 2.277106 1.428303 0.000000 20 H 2.867473 2.319990 1.874552 0.964899 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 0.212332 2.550532 0.856598 2 6 0 -0.652272 1.893552 0.925567 3 1 0 -0.591873 1.348726 1.866536 4 1 0 -1.551429 2.506285 0.927349 5 6 0 -0.684863 0.933454 -0.247758 6 1 0 -0.701095 1.479680 -1.196389 7 6 0 0.498317 -0.040049 -0.285450 8 1 0 0.357845 -0.739909 -1.118325 9 6 0 1.809859 0.633251 -0.440614 10 1 0 1.847707 1.711404 -0.505108 11 6 0 3.067061 -0.150825 -0.465097 12 1 0 3.850904 0.369103 -1.015409 13 1 0 2.911912 -1.133878 -0.914400 14 1 0 3.444792 -0.332455 0.547583 15 8 0 -1.925313 0.245407 -0.100974 16 8 0 -2.141486 -0.586048 -1.231930 17 1 0 -1.757073 -1.422505 -0.934398 18 8 0 0.574868 -0.837139 0.907540 19 8 0 -0.397073 -1.881118 0.833450 20 1 0 -1.140607 -1.482099 1.301395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1305846 1.1727124 0.9866929 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6305346102 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6185312669 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000054 -0.000021 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482255 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005770 -0.000001660 0.000002980 2 6 0.000013453 -0.000004711 -0.000007648 3 1 -0.000001685 0.000001452 -0.000002809 4 1 0.000005166 -0.000001867 0.000000621 5 6 0.000020712 0.000003259 -0.000009424 6 1 0.000001636 -0.000000098 0.000000798 7 6 -0.000004397 -0.000025265 0.000035862 8 1 0.000007892 0.000022667 -0.000005198 9 6 -0.000020987 0.000021698 -0.000018614 10 1 0.000002510 0.000001518 0.000005606 11 6 0.000009009 0.000000921 0.000007836 12 1 -0.000011395 -0.000001426 0.000008997 13 1 0.000005329 0.000005207 -0.000004370 14 1 -0.000011688 -0.000007143 -0.000003471 15 8 -0.000001442 0.000031960 0.000006930 16 8 0.000007747 -0.000040989 0.000014632 17 1 -0.000014522 0.000015208 -0.000029884 18 8 0.000003820 0.000014709 -0.000016974 19 8 -0.000022959 -0.000014698 0.000022628 20 1 0.000017571 -0.000020741 -0.000008498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040989 RMS 0.000014320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072605 RMS 0.000015700 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 11 12 13 14 15 16 17 DE= -1.23D-08 DEPred=-7.48D-08 R= 1.64D-01 Trust test= 1.64D-01 RLast= 7.68D-03 DXMaxT set to 5.51D-01 ITU= 0 0 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00060 0.00274 0.00500 0.00669 0.00998 Eigenvalues --- 0.01475 0.01705 0.02520 0.04231 0.04628 Eigenvalues --- 0.05184 0.05475 0.05659 0.05689 0.06560 Eigenvalues --- 0.07170 0.07269 0.07935 0.09268 0.15772 Eigenvalues --- 0.15862 0.15990 0.16001 0.16052 0.16059 Eigenvalues --- 0.16107 0.17275 0.17570 0.18633 0.20672 Eigenvalues --- 0.21786 0.22555 0.27527 0.28800 0.30855 Eigenvalues --- 0.32065 0.33362 0.33582 0.33808 0.33929 Eigenvalues --- 0.34025 0.34077 0.34234 0.34314 0.34480 Eigenvalues --- 0.35104 0.36275 0.36650 0.37800 0.39579 Eigenvalues --- 0.44399 0.48357 0.52304 0.59747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.70920066D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56626 0.63178 -0.15163 -0.04712 0.00071 Iteration 1 RMS(Cart)= 0.00070697 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 R2 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R3 2.05618 -0.00001 0.00000 0.00000 0.00000 2.05618 R4 2.86563 -0.00001 -0.00001 0.00000 -0.00001 2.86562 R5 2.06882 0.00000 -0.00001 0.00001 0.00001 2.06883 R6 2.89631 -0.00002 -0.00001 -0.00001 -0.00002 2.89629 R7 2.69488 0.00001 0.00002 -0.00001 0.00000 2.69488 R8 2.07286 -0.00001 -0.00001 -0.00001 -0.00002 2.07284 R9 2.80136 -0.00002 0.00000 -0.00003 -0.00003 2.80132 R10 2.71519 0.00001 0.00000 0.00008 0.00008 2.71527 R11 2.04231 0.00000 0.00001 0.00000 0.00001 2.04232 R12 2.80032 -0.00001 0.00000 -0.00001 -0.00001 2.80031 R13 2.05935 -0.00001 0.00001 -0.00002 -0.00001 2.05934 R14 2.06347 0.00000 -0.00001 0.00002 0.00001 2.06348 R15 2.07112 -0.00001 0.00000 0.00000 0.00000 2.07112 R16 2.68388 0.00003 -0.00002 0.00003 0.00001 2.68390 R17 1.82822 -0.00003 -0.00001 0.00000 -0.00001 1.82820 R18 2.69910 0.00003 -0.00001 0.00000 -0.00001 2.69909 R19 1.82340 -0.00003 0.00001 -0.00002 -0.00001 1.82339 A1 1.88891 0.00000 0.00000 0.00001 0.00002 1.88893 A2 1.89308 0.00000 -0.00001 -0.00002 -0.00003 1.89305 A3 1.92871 0.00000 0.00000 0.00000 0.00000 1.92870 A4 1.90303 0.00000 0.00000 0.00000 0.00000 1.90303 A5 1.93158 0.00000 0.00001 0.00002 0.00002 1.93160 A6 1.91776 0.00000 -0.00001 -0.00001 -0.00001 1.91775 A7 1.93358 0.00000 -0.00004 0.00002 -0.00002 1.93356 A8 1.98732 -0.00002 -0.00002 -0.00003 -0.00005 1.98728 A9 1.81783 0.00000 0.00002 0.00000 0.00002 1.81784 A10 1.88289 0.00000 0.00000 0.00001 0.00000 1.88289 A11 1.89338 0.00000 -0.00001 0.00004 0.00003 1.89341 A12 1.94719 0.00002 0.00005 -0.00003 0.00003 1.94722 A13 1.90188 0.00000 0.00002 0.00001 0.00003 1.90191 A14 1.97913 -0.00005 -0.00006 -0.00004 -0.00010 1.97903 A15 1.95312 0.00005 0.00004 0.00002 0.00006 1.95318 A16 1.90034 0.00001 -0.00002 0.00001 -0.00001 1.90033 A17 1.85804 0.00000 0.00007 0.00000 0.00007 1.85811 A18 1.86684 -0.00001 -0.00004 0.00000 -0.00004 1.86680 A19 2.08327 0.00001 0.00004 -0.00003 0.00001 2.08328 A20 2.10832 -0.00002 -0.00002 -0.00001 -0.00003 2.10829 A21 2.09111 0.00001 -0.00004 0.00005 0.00000 2.09111 A22 1.94564 0.00000 -0.00001 0.00000 0.00000 1.94564 A23 1.94186 0.00001 0.00001 0.00000 0.00001 1.94187 A24 1.94423 0.00000 -0.00003 0.00001 -0.00002 1.94422 A25 1.90069 0.00000 0.00000 -0.00002 -0.00001 1.90067 A26 1.87315 0.00001 -0.00002 0.00004 0.00002 1.87317 A27 1.85456 0.00000 0.00004 -0.00005 -0.00001 1.85455 A28 1.91016 0.00003 0.00004 0.00000 0.00004 1.91020 A29 1.77295 0.00004 0.00005 0.00007 0.00012 1.77308 A30 1.90304 0.00007 0.00009 0.00003 0.00012 1.90316 A31 1.76904 0.00001 0.00005 -0.00004 0.00001 1.76905 D1 -1.00596 0.00000 0.00006 0.00025 0.00031 -1.00565 D2 1.11998 -0.00001 0.00001 0.00025 0.00026 1.12024 D3 -3.03842 0.00001 0.00008 0.00020 0.00028 -3.03813 D4 -3.09809 0.00000 0.00005 0.00023 0.00028 -3.09781 D5 -0.97215 -0.00001 0.00000 0.00023 0.00023 -0.97192 D6 1.15264 0.00001 0.00007 0.00018 0.00025 1.15289 D7 1.08247 0.00000 0.00005 0.00022 0.00027 1.08273 D8 -3.07478 -0.00001 0.00000 0.00022 0.00022 -3.07456 D9 -0.94998 0.00000 0.00007 0.00017 0.00024 -0.94975 D10 3.07111 0.00002 0.00057 0.00003 0.00061 3.07172 D11 -1.09259 0.00001 0.00053 0.00002 0.00055 -1.09204 D12 1.02107 0.00000 0.00045 0.00001 0.00047 1.02153 D13 -1.05832 0.00001 0.00051 0.00004 0.00055 -1.05777 D14 1.06116 0.00000 0.00046 0.00003 0.00049 1.06165 D15 -3.10837 -0.00001 0.00039 0.00002 0.00041 -3.10796 D16 1.01964 0.00002 0.00052 0.00007 0.00060 1.02024 D17 3.13913 0.00001 0.00047 0.00006 0.00054 3.13967 D18 -1.03040 -0.00001 0.00040 0.00005 0.00046 -1.02995 D19 3.03011 0.00000 -0.00021 0.00005 -0.00016 3.02995 D20 0.96981 0.00000 -0.00017 0.00002 -0.00015 0.96966 D21 -1.10191 -0.00001 -0.00019 0.00000 -0.00019 -1.10209 D22 0.00896 0.00002 0.00146 -0.00039 0.00106 0.01002 D23 3.11678 0.00001 0.00074 -0.00017 0.00057 3.11735 D24 2.12930 0.00000 0.00143 -0.00040 0.00102 2.13033 D25 -1.04606 -0.00001 0.00071 -0.00017 0.00054 -1.04552 D26 -2.15255 0.00000 0.00147 -0.00040 0.00108 -2.15147 D27 0.95527 -0.00001 0.00076 -0.00017 0.00059 0.95586 D28 1.36239 0.00003 0.00025 -0.00002 0.00023 1.36262 D29 -0.71377 0.00000 0.00016 -0.00004 0.00012 -0.71366 D30 -2.74339 -0.00001 0.00016 -0.00005 0.00011 -2.74327 D31 2.68788 0.00001 -0.00030 0.00111 0.00081 2.68868 D32 0.56246 0.00001 -0.00031 0.00113 0.00082 0.56328 D33 -1.50341 0.00001 -0.00035 0.00118 0.00082 -1.50259 D34 -0.48764 0.00000 -0.00102 0.00134 0.00032 -0.48732 D35 -2.61305 0.00000 -0.00103 0.00136 0.00032 -2.61273 D36 1.60426 0.00000 -0.00107 0.00141 0.00033 1.60459 D37 1.61014 0.00000 -0.00044 0.00012 -0.00032 1.60982 D38 -1.64419 -0.00001 -0.00055 -0.00014 -0.00069 -1.64488 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002893 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-5.970459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231795 2.564568 0.820878 2 6 0 -0.640638 1.917489 0.884651 3 1 0 -0.600662 1.384310 1.833349 4 1 0 -1.533204 2.539460 0.864449 5 6 0 -0.665051 0.942683 -0.276680 6 1 0 -0.660450 1.476749 -1.232341 7 6 0 0.508089 -0.043578 -0.283090 8 1 0 0.373638 -0.752291 -1.109431 9 6 0 1.829007 0.614046 -0.425247 10 1 0 1.879399 1.690925 -0.501456 11 6 0 3.077990 -0.183406 -0.420327 12 1 0 3.876196 0.321984 -0.963475 13 1 0 2.919709 -1.169818 -0.861104 14 1 0 3.437187 -0.357487 0.600391 15 8 0 -1.914970 0.269680 -0.140858 16 8 0 -2.122340 -0.573877 -1.264485 17 1 0 -1.751406 -1.410428 -0.950578 18 8 0 0.557006 -0.826385 0.920811 19 8 0 -0.424450 -1.861220 0.844012 20 1 0 -1.171001 -1.448985 1.295396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088080 0.000000 3 H 1.763829 1.088993 0.000000 4 H 1.765716 1.088085 1.772786 0.000000 5 C 2.153945 1.516421 2.156711 2.146057 0.000000 6 H 2.489008 2.162476 3.067666 2.507506 1.094777 7 C 2.845612 2.555187 2.783434 3.486518 1.532648 8 H 3.840282 3.483223 3.764874 4.285776 2.155293 9 C 2.812197 3.084469 3.405562 4.083504 2.520001 10 H 2.286136 2.884998 3.419946 3.772475 2.661695 11 C 4.146417 4.465974 4.590127 5.507064 3.911402 12 H 4.636243 5.134491 5.384516 6.125366 4.634639 13 H 4.898937 5.025455 5.116313 6.046876 4.201752 14 H 4.342990 4.678139 4.567085 5.759064 4.391817 15 O 3.286342 2.321824 2.620553 2.511630 1.426070 16 O 4.443031 3.608480 3.968195 3.817369 2.323661 17 H 4.782440 3.959407 4.109138 4.352419 2.677954 18 O 3.407977 2.994078 2.657083 3.962457 2.461099 19 O 4.474237 3.785107 3.397544 4.538253 3.029144 20 H 4.278038 3.432659 2.939769 4.027977 2.906455 6 7 8 9 10 6 H 0.000000 7 C 2.139616 0.000000 8 H 2.460297 1.096901 0.000000 9 C 2.755550 1.482397 2.110233 0.000000 10 H 2.651584 2.221862 2.933641 1.080747 0.000000 11 C 4.170301 2.577358 2.848159 1.481861 2.226279 12 H 4.689022 3.455531 3.666507 2.136813 2.464681 13 H 4.467625 2.723679 2.592001 2.135830 3.065198 14 H 4.849120 3.075499 3.530537 2.140573 2.799421 15 O 2.054792 2.447362 2.687059 3.770522 4.067826 16 O 2.518575 2.857186 2.507146 4.210538 4.661057 17 H 3.099252 2.723810 2.230290 4.146544 4.796128 18 O 3.379747 1.436857 2.039852 2.346210 3.179373 19 O 3.938144 2.333198 2.383823 3.579949 4.442493 20 H 3.900005 2.699284 2.941851 4.027004 4.732087 11 12 13 14 15 11 C 0.000000 12 H 1.089753 0.000000 13 H 1.091946 1.775056 0.000000 14 H 1.095989 1.760706 1.750324 0.000000 15 O 5.021259 5.849533 5.095589 5.439520 0.000000 16 O 5.282850 6.072529 5.093144 5.867958 1.420256 17 H 5.010969 5.888235 4.678163 5.516855 1.872209 18 O 2.927017 3.985763 2.979183 2.935640 2.905024 19 O 4.084201 5.150626 3.816917 4.151242 2.780712 20 H 4.753874 5.806292 4.632746 4.786418 2.360112 16 17 18 19 20 16 O 0.000000 17 H 0.967444 0.000000 18 O 3.466724 3.028526 0.000000 19 O 2.997639 2.276967 1.428299 0.000000 20 H 2.867726 2.320077 1.874554 0.964896 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 0.212645 2.550885 0.855975 2 6 0 -0.651878 1.893841 0.925340 3 1 0 -0.591161 1.349208 1.866400 4 1 0 -1.551073 2.506518 0.927266 5 6 0 -0.684759 0.933536 -0.247804 6 1 0 -0.701028 1.479616 -1.196523 7 6 0 0.498322 -0.040072 -0.285445 8 1 0 0.358023 -0.739705 -1.118524 9 6 0 1.809881 0.633258 -0.440171 10 1 0 1.847843 1.711485 -0.503419 11 6 0 3.067008 -0.150906 -0.465279 12 1 0 3.851108 0.369720 -1.014548 13 1 0 2.911951 -1.133311 -0.916039 14 1 0 3.444308 -0.334012 0.547296 15 8 0 -1.925274 0.245662 -0.100737 16 8 0 -2.141840 -0.585826 -1.231601 17 1 0 -1.757243 -1.422285 -0.934332 18 8 0 0.574663 -0.837419 0.907437 19 8 0 -0.397083 -1.881553 0.833043 20 1 0 -1.140551 -1.482974 1.301459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304360 1.1727983 0.9865818 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6236294990 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6116263714 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000022 0.000040 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482339 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010133 -0.000000705 0.000005972 2 6 0.000006789 0.000000113 -0.000004130 3 1 -0.000002853 -0.000000141 -0.000003074 4 1 0.000004368 -0.000001749 0.000001712 5 6 0.000008342 -0.000003967 -0.000000488 6 1 0.000000345 -0.000003397 0.000002568 7 6 -0.000014131 -0.000028731 0.000036938 8 1 0.000004531 0.000011698 -0.000001523 9 6 -0.000006862 0.000020998 -0.000019623 10 1 0.000006955 -0.000006336 0.000001543 11 6 0.000012656 0.000002383 0.000007777 12 1 -0.000008860 -0.000001588 0.000007475 13 1 0.000003859 0.000004844 -0.000003776 14 1 -0.000011956 -0.000007124 -0.000003656 15 8 0.000007471 0.000014950 0.000009101 16 8 0.000010084 -0.000025382 0.000001268 17 1 -0.000008724 0.000014956 -0.000013124 18 8 0.000011287 0.000028585 -0.000021275 19 8 -0.000027566 -0.000012509 0.000010181 20 1 0.000014397 -0.000006897 -0.000013866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036938 RMS 0.000012200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023286 RMS 0.000006745 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -8.35D-08 DEPred=-5.97D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.24D-03 DXMaxT set to 5.51D-01 ITU= 0 0 0 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00076 0.00149 0.00454 0.00681 0.00899 Eigenvalues --- 0.01479 0.01812 0.02516 0.04312 0.04658 Eigenvalues --- 0.05249 0.05398 0.05671 0.05710 0.06463 Eigenvalues --- 0.07161 0.07268 0.07949 0.09280 0.15823 Eigenvalues --- 0.15985 0.15992 0.16001 0.16052 0.16092 Eigenvalues --- 0.16544 0.17195 0.17734 0.19185 0.20739 Eigenvalues --- 0.21837 0.23171 0.27120 0.28771 0.30475 Eigenvalues --- 0.32218 0.33386 0.33693 0.33849 0.33975 Eigenvalues --- 0.34028 0.34147 0.34291 0.34326 0.34807 Eigenvalues --- 0.35142 0.36061 0.36520 0.39102 0.40771 Eigenvalues --- 0.44650 0.52204 0.55931 0.58092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.41420622D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.20863 -0.74857 -0.54650 0.07655 0.00989 Iteration 1 RMS(Cart)= 0.00137748 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 -0.00001 0.00001 -0.00001 0.00000 2.05617 R2 2.05790 0.00000 0.00000 -0.00001 -0.00001 2.05789 R3 2.05618 0.00000 0.00000 0.00000 0.00000 2.05619 R4 2.86562 0.00000 0.00001 0.00001 0.00001 2.86563 R5 2.06883 0.00000 0.00002 -0.00001 0.00001 2.06883 R6 2.89629 -0.00002 0.00000 0.00000 0.00000 2.89628 R7 2.69488 -0.00001 -0.00001 0.00000 -0.00001 2.69487 R8 2.07284 -0.00001 -0.00001 -0.00001 -0.00003 2.07282 R9 2.80132 0.00000 -0.00005 0.00003 -0.00002 2.80130 R10 2.71527 -0.00002 0.00014 -0.00003 0.00011 2.71538 R11 2.04232 -0.00001 0.00001 -0.00002 -0.00001 2.04231 R12 2.80031 0.00000 -0.00001 0.00000 -0.00001 2.80030 R13 2.05934 -0.00001 -0.00002 -0.00003 -0.00005 2.05928 R14 2.06348 0.00000 0.00003 0.00002 0.00006 2.06354 R15 2.07112 -0.00001 0.00000 -0.00001 -0.00001 2.07111 R16 2.68390 0.00001 0.00001 -0.00002 0.00000 2.68389 R17 1.82820 -0.00002 0.00001 -0.00001 -0.00001 1.82820 R18 2.69909 0.00002 -0.00004 0.00001 -0.00003 2.69907 R19 1.82339 -0.00002 0.00000 -0.00001 -0.00001 1.82337 A1 1.88893 0.00000 0.00002 0.00002 0.00004 1.88897 A2 1.89305 -0.00001 -0.00002 -0.00004 -0.00006 1.89299 A3 1.92870 0.00001 -0.00004 0.00004 0.00000 1.92871 A4 1.90303 0.00000 0.00001 -0.00001 0.00001 1.90304 A5 1.93160 0.00000 0.00003 -0.00001 0.00002 1.93163 A6 1.91775 0.00000 -0.00001 -0.00001 -0.00002 1.91772 A7 1.93356 0.00000 0.00000 -0.00001 -0.00001 1.93355 A8 1.98728 0.00001 -0.00005 0.00004 -0.00002 1.98726 A9 1.81784 0.00000 0.00003 -0.00001 0.00001 1.81786 A10 1.88289 0.00000 0.00001 -0.00003 -0.00002 1.88287 A11 1.89341 0.00000 0.00003 -0.00002 0.00001 1.89342 A12 1.94722 0.00000 -0.00001 0.00003 0.00002 1.94724 A13 1.90191 0.00000 0.00004 0.00000 0.00004 1.90195 A14 1.97903 0.00000 -0.00006 0.00004 -0.00002 1.97900 A15 1.95318 0.00000 0.00001 -0.00003 -0.00002 1.95317 A16 1.90033 0.00000 0.00004 -0.00001 0.00003 1.90036 A17 1.85811 0.00000 0.00000 -0.00001 -0.00001 1.85810 A18 1.86680 0.00000 -0.00002 0.00001 -0.00002 1.86679 A19 2.08328 0.00001 -0.00007 0.00004 -0.00003 2.08325 A20 2.10829 -0.00002 0.00002 -0.00006 -0.00004 2.10825 A21 2.09111 0.00000 0.00006 0.00001 0.00007 2.09118 A22 1.94564 0.00000 0.00001 0.00003 0.00004 1.94568 A23 1.94187 0.00000 0.00000 -0.00002 -0.00001 1.94186 A24 1.94422 0.00000 0.00001 -0.00002 -0.00001 1.94421 A25 1.90067 0.00000 -0.00002 -0.00003 -0.00005 1.90062 A26 1.87317 0.00001 0.00004 0.00010 0.00014 1.87331 A27 1.85455 0.00000 -0.00005 -0.00006 -0.00011 1.85444 A28 1.91020 0.00000 0.00001 0.00001 0.00002 1.91022 A29 1.77308 0.00001 0.00010 -0.00009 0.00001 1.77309 A30 1.90316 0.00001 0.00006 -0.00002 0.00005 1.90321 A31 1.76905 0.00000 -0.00002 0.00004 0.00002 1.76908 D1 -1.00565 0.00000 0.00047 0.00032 0.00078 -1.00487 D2 1.12024 0.00000 0.00044 0.00030 0.00074 1.12098 D3 -3.03813 0.00000 0.00042 0.00036 0.00077 -3.03736 D4 -3.09781 0.00000 0.00044 0.00027 0.00071 -3.09710 D5 -0.97192 0.00000 0.00042 0.00025 0.00067 -0.97125 D6 1.15289 0.00000 0.00039 0.00030 0.00070 1.15359 D7 1.08273 0.00000 0.00041 0.00029 0.00070 1.08343 D8 -3.07456 0.00000 0.00038 0.00027 0.00066 -3.07390 D9 -0.94975 0.00000 0.00036 0.00032 0.00069 -0.94906 D10 3.07172 0.00000 0.00023 0.00003 0.00027 3.07199 D11 -1.09204 0.00000 0.00027 0.00005 0.00032 -1.09172 D12 1.02153 0.00000 0.00020 0.00007 0.00027 1.02180 D13 -1.05777 0.00001 0.00020 0.00003 0.00023 -1.05754 D14 1.06165 0.00000 0.00024 0.00004 0.00028 1.06194 D15 -3.10796 0.00000 0.00017 0.00006 0.00023 -3.10773 D16 1.02024 0.00000 0.00024 0.00000 0.00024 1.02049 D17 3.13967 0.00000 0.00028 0.00002 0.00030 3.13996 D18 -1.02995 0.00000 0.00021 0.00004 0.00025 -1.02970 D19 3.02995 0.00000 0.00001 -0.00003 -0.00002 3.02994 D20 0.96966 0.00000 -0.00002 0.00000 -0.00002 0.96964 D21 -1.10209 0.00000 -0.00004 0.00003 -0.00002 -1.10211 D22 0.01002 0.00001 0.00011 0.00041 0.00052 0.01054 D23 3.11735 0.00000 0.00034 0.00008 0.00043 3.11778 D24 2.13033 0.00000 0.00015 0.00043 0.00058 2.13090 D25 -1.04552 0.00000 0.00038 0.00010 0.00048 -1.04504 D26 -2.15147 0.00000 0.00016 0.00041 0.00057 -2.15090 D27 0.95586 0.00000 0.00039 0.00009 0.00047 0.95634 D28 1.36262 0.00000 0.00002 0.00000 0.00002 1.36264 D29 -0.71366 0.00000 -0.00003 0.00002 -0.00001 -0.71366 D30 -2.74327 0.00000 -0.00007 0.00003 -0.00003 -2.74330 D31 2.68868 0.00001 0.00133 0.00200 0.00333 2.69201 D32 0.56328 0.00001 0.00134 0.00203 0.00338 0.56665 D33 -1.50259 0.00001 0.00139 0.00213 0.00353 -1.49906 D34 -0.48732 0.00000 0.00156 0.00168 0.00323 -0.48409 D35 -2.61273 0.00000 0.00157 0.00170 0.00328 -2.60945 D36 1.60459 0.00001 0.00162 0.00181 0.00343 1.60802 D37 1.60982 0.00000 -0.00005 -0.00007 -0.00011 1.60971 D38 -1.64488 0.00001 -0.00030 -0.00003 -0.00033 -1.64521 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006721 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-5.340353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231483 2.565366 0.819758 2 6 0 -0.640532 1.917795 0.884233 3 1 0 -0.599763 1.384949 1.833080 4 1 0 -1.533440 2.539285 0.864298 5 6 0 -0.665056 0.942620 -0.276795 6 1 0 -0.660524 1.476398 -1.232622 7 6 0 0.508108 -0.043613 -0.283004 8 1 0 0.373771 -0.752435 -1.109252 9 6 0 1.828998 0.614057 -0.425072 10 1 0 1.879347 1.690962 -0.500866 11 6 0 3.077951 -0.183431 -0.420493 12 1 0 3.877102 0.323580 -0.960677 13 1 0 2.920398 -1.168471 -0.864660 14 1 0 3.435282 -0.360854 0.600300 15 8 0 -1.914956 0.269660 -0.140665 16 8 0 -2.122454 -0.574232 -1.264015 17 1 0 -1.751403 -1.410667 -0.949945 18 8 0 0.556937 -0.826300 0.921048 19 8 0 -0.424449 -1.861190 0.844343 20 1 0 -1.170958 -1.449062 1.295877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088078 0.000000 3 H 1.763852 1.088989 0.000000 4 H 1.765677 1.088086 1.772789 0.000000 5 C 2.153952 1.516427 2.156732 2.146048 0.000000 6 H 2.488732 2.162476 3.067667 2.507745 1.094780 7 C 2.845940 2.555178 2.783160 3.486485 1.532647 8 H 3.840459 3.483234 3.764770 4.285764 2.155309 9 C 2.812341 3.084249 3.404763 4.083499 2.519969 10 H 2.285626 2.884396 3.418616 3.772325 2.661617 11 C 4.146864 4.465934 4.589552 5.507158 3.911360 12 H 4.635309 5.133637 5.382741 6.124855 4.634879 13 H 4.899905 5.026320 5.117548 6.047597 4.202115 14 H 4.344566 4.678154 4.566089 5.759227 4.391026 15 O 3.286317 2.321836 2.620930 2.511315 1.426064 16 O 4.442994 3.608498 3.968498 3.817151 2.323673 17 H 4.782522 3.959406 4.109376 4.352138 2.677917 18 O 3.408750 2.994218 2.656950 3.962330 2.461132 19 O 4.474958 3.785368 3.397905 4.538110 3.029224 20 H 4.278920 3.433151 2.940488 4.027973 2.906781 6 7 8 9 10 6 H 0.000000 7 C 2.139604 0.000000 8 H 2.460219 1.096887 0.000000 9 C 2.755628 1.482384 2.110234 0.000000 10 H 2.651876 2.221826 2.933783 1.080743 0.000000 11 C 4.170225 2.577313 2.847937 1.481853 2.226311 12 H 4.689668 3.456037 3.667862 2.136815 2.464181 13 H 4.466960 2.724477 2.591953 2.135837 3.064718 14 H 4.848786 3.073958 3.528279 2.140558 2.800616 15 O 2.054796 2.447374 2.687212 3.770503 4.067749 16 O 2.518592 2.857236 2.507359 4.210681 4.661321 17 H 3.099204 2.723791 2.230473 4.146597 4.796261 18 O 3.379781 1.436915 2.039882 2.346233 3.179185 19 O 3.938148 2.333273 2.383910 3.579984 4.442392 20 H 3.900277 2.699521 2.942128 4.027141 4.732060 11 12 13 14 15 11 C 0.000000 12 H 1.089725 0.000000 13 H 1.091976 1.775026 0.000000 14 H 1.095985 1.760768 1.750274 0.000000 15 O 5.021226 5.850065 5.096375 5.437980 0.000000 16 O 5.282846 6.073940 5.093424 5.865973 1.420255 17 H 5.010896 5.889634 4.678852 5.514261 1.872213 18 O 2.927204 3.985800 2.981909 2.933324 2.904930 19 O 4.084298 5.151180 3.819496 4.148263 2.780715 20 H 4.754048 5.806651 4.635283 4.783877 2.360337 16 17 18 19 20 16 O 0.000000 17 H 0.967441 0.000000 18 O 3.466579 3.028288 0.000000 19 O 2.997442 2.276675 1.428285 0.000000 20 H 2.867702 2.319936 1.874553 0.964888 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 0.212411 2.551537 0.855264 2 6 0 -0.651720 1.894034 0.925142 3 1 0 -0.590304 1.349565 1.866247 4 1 0 -1.551212 2.506277 0.927388 5 6 0 -0.684684 0.933574 -0.247881 6 1 0 -0.700929 1.479542 -1.196668 7 6 0 0.498368 -0.040072 -0.285423 8 1 0 0.358198 -0.739654 -1.118548 9 6 0 1.809950 0.633254 -0.439851 10 1 0 1.847943 1.711511 -0.502483 11 6 0 3.066997 -0.151011 -0.465363 12 1 0 3.852139 0.371261 -1.011517 13 1 0 2.912571 -1.131902 -0.919697 14 1 0 3.442391 -0.337688 0.547264 15 8 0 -1.925227 0.245784 -0.100711 16 8 0 -2.141888 -0.585823 -1.231468 17 1 0 -1.757241 -1.422244 -0.934165 18 8 0 0.574499 -0.837525 0.907471 19 8 0 -0.397231 -1.881643 0.832916 20 1 0 -1.140661 -1.483215 1.301504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1303727 1.1728513 0.9865443 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6222597782 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6102567792 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000013 0.000024 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482454 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008590 -0.000002809 0.000008589 2 6 0.000002936 0.000002628 -0.000006869 3 1 -0.000003634 -0.000000911 -0.000001762 4 1 0.000003338 -0.000002487 0.000001051 5 6 0.000008815 -0.000002033 -0.000001263 6 1 -0.000002029 -0.000003745 0.000003922 7 6 -0.000023166 -0.000043014 0.000059000 8 1 0.000002925 0.000006980 -0.000005530 9 6 -0.000001962 0.000027918 -0.000021353 10 1 0.000010662 -0.000007805 0.000000636 11 6 0.000015152 -0.000000790 0.000010246 12 1 -0.000008430 -0.000001110 0.000004404 13 1 0.000001534 0.000003795 -0.000002747 14 1 -0.000012387 -0.000005740 -0.000003589 15 8 0.000007711 0.000011847 0.000013268 16 8 0.000011627 -0.000020073 -0.000003405 17 1 -0.000005741 0.000011584 -0.000010107 18 8 0.000017230 0.000044504 -0.000034886 19 8 -0.000026261 -0.000020923 0.000002759 20 1 0.000010268 0.000002183 -0.000012364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059000 RMS 0.000015534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048639 RMS 0.000009007 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.15D-07 DEPred=-5.34D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 8.65D-03 DXMaxT set to 5.51D-01 ITU= 0 0 0 0 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00045 0.00105 0.00449 0.00693 0.00863 Eigenvalues --- 0.01485 0.01796 0.02624 0.04293 0.04689 Eigenvalues --- 0.05315 0.05428 0.05672 0.05747 0.06473 Eigenvalues --- 0.07163 0.07265 0.07945 0.09283 0.15817 Eigenvalues --- 0.15984 0.15997 0.15999 0.16052 0.16102 Eigenvalues --- 0.16671 0.17257 0.17916 0.19072 0.20755 Eigenvalues --- 0.21919 0.23366 0.27078 0.28841 0.30561 Eigenvalues --- 0.32293 0.33396 0.33735 0.33874 0.33969 Eigenvalues --- 0.34025 0.34176 0.34305 0.34349 0.35072 Eigenvalues --- 0.35522 0.36229 0.36660 0.39101 0.42842 Eigenvalues --- 0.44829 0.52191 0.59318 0.63116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.18302674D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.93456 -2.81247 0.74277 0.13609 -0.00094 Iteration 1 RMS(Cart)= 0.00250762 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 -0.00001 -0.00001 0.00000 -0.00001 2.05616 R2 2.05789 0.00000 -0.00001 0.00000 -0.00001 2.05788 R3 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R4 2.86563 0.00000 0.00002 -0.00002 0.00001 2.86564 R5 2.06883 -0.00001 0.00000 0.00000 0.00001 2.06884 R6 2.89628 -0.00001 0.00000 -0.00002 -0.00002 2.89626 R7 2.69487 -0.00001 -0.00002 0.00000 -0.00003 2.69484 R8 2.07282 0.00000 -0.00004 0.00004 0.00000 2.07281 R9 2.80130 0.00001 -0.00001 0.00002 0.00001 2.80131 R10 2.71538 -0.00005 0.00013 -0.00010 0.00003 2.71540 R11 2.04231 -0.00001 -0.00003 0.00000 -0.00003 2.04228 R12 2.80030 0.00000 -0.00002 0.00001 0.00000 2.80030 R13 2.05928 -0.00001 -0.00009 -0.00003 -0.00012 2.05916 R14 2.06354 0.00000 0.00009 0.00004 0.00014 2.06367 R15 2.07111 -0.00001 -0.00002 -0.00001 -0.00003 2.07108 R16 2.68389 0.00001 -0.00001 0.00004 0.00002 2.68392 R17 1.82820 -0.00001 -0.00001 0.00000 -0.00001 1.82819 R18 2.69907 0.00002 -0.00003 0.00001 -0.00002 2.69905 R19 1.82337 -0.00001 -0.00003 0.00001 -0.00002 1.82336 A1 1.88897 0.00000 0.00007 -0.00003 0.00004 1.88901 A2 1.89299 0.00000 -0.00010 0.00005 -0.00005 1.89294 A3 1.92871 0.00001 0.00003 -0.00001 0.00002 1.92873 A4 1.90304 0.00000 0.00001 0.00000 0.00001 1.90305 A5 1.93163 0.00000 0.00002 0.00000 0.00002 1.93165 A6 1.91772 0.00000 -0.00003 -0.00001 -0.00004 1.91769 A7 1.93355 0.00000 -0.00001 0.00000 0.00000 1.93355 A8 1.98726 0.00001 0.00001 -0.00005 -0.00003 1.98723 A9 1.81786 0.00000 0.00001 0.00003 0.00004 1.81789 A10 1.88287 0.00000 -0.00004 0.00002 -0.00002 1.88285 A11 1.89342 0.00000 0.00000 0.00002 0.00002 1.89343 A12 1.94724 -0.00001 0.00003 -0.00002 0.00001 1.94725 A13 1.90195 0.00000 0.00004 -0.00003 0.00001 1.90196 A14 1.97900 0.00001 0.00003 -0.00006 -0.00003 1.97897 A15 1.95317 -0.00001 -0.00006 0.00007 0.00000 1.95317 A16 1.90036 -0.00001 0.00005 -0.00004 0.00001 1.90038 A17 1.85810 0.00000 -0.00006 0.00003 -0.00003 1.85807 A18 1.86679 0.00000 0.00000 0.00004 0.00004 1.86682 A19 2.08325 0.00002 -0.00005 0.00002 -0.00002 2.08323 A20 2.10825 -0.00002 -0.00007 -0.00010 -0.00017 2.10808 A21 2.09118 0.00000 0.00011 0.00010 0.00021 2.09138 A22 1.94568 0.00000 0.00008 0.00001 0.00009 1.94577 A23 1.94186 0.00000 -0.00004 -0.00005 -0.00009 1.94177 A24 1.94421 -0.00001 -0.00001 0.00001 0.00000 1.94420 A25 1.90062 0.00000 -0.00008 -0.00002 -0.00010 1.90052 A26 1.87331 0.00001 0.00024 0.00013 0.00037 1.87368 A27 1.85444 0.00000 -0.00019 -0.00008 -0.00027 1.85417 A28 1.91022 -0.00001 0.00002 -0.00001 0.00000 1.91023 A29 1.77309 0.00001 -0.00007 0.00015 0.00008 1.77317 A30 1.90321 -0.00001 0.00001 0.00001 0.00002 1.90322 A31 1.76908 -0.00001 0.00004 -0.00006 -0.00002 1.76906 D1 -1.00487 0.00000 0.00121 -0.00048 0.00072 -1.00414 D2 1.12098 0.00000 0.00116 -0.00049 0.00067 1.12166 D3 -3.03736 0.00000 0.00121 -0.00052 0.00069 -3.03668 D4 -3.09710 0.00000 0.00109 -0.00044 0.00065 -3.09645 D5 -0.97125 0.00000 0.00104 -0.00044 0.00060 -0.97065 D6 1.15359 -0.00001 0.00109 -0.00048 0.00061 1.15420 D7 1.08343 0.00000 0.00108 -0.00043 0.00065 1.08409 D8 -3.07390 0.00000 0.00104 -0.00044 0.00060 -3.07330 D9 -0.94906 0.00000 0.00109 -0.00047 0.00062 -0.94844 D10 3.07199 0.00000 0.00013 -0.00009 0.00004 3.07202 D11 -1.09172 -0.00001 0.00024 -0.00020 0.00004 -1.09169 D12 1.02180 0.00000 0.00021 -0.00015 0.00006 1.02186 D13 -1.05754 0.00000 0.00010 -0.00010 0.00000 -1.05755 D14 1.06194 0.00000 0.00021 -0.00022 0.00000 1.06193 D15 -3.10773 0.00000 0.00018 -0.00016 0.00002 -3.10771 D16 1.02049 0.00000 0.00009 -0.00008 0.00001 1.02049 D17 3.13996 0.00000 0.00020 -0.00019 0.00001 3.13997 D18 -1.02970 0.00000 0.00017 -0.00014 0.00003 -1.02967 D19 3.02994 0.00000 0.00004 0.00003 0.00007 3.03000 D20 0.96964 0.00000 0.00005 0.00000 0.00004 0.96968 D21 -1.10211 0.00001 0.00008 -0.00002 0.00005 -1.10206 D22 0.01054 0.00000 0.00044 -0.00148 -0.00104 0.00950 D23 3.11778 0.00000 0.00041 -0.00085 -0.00044 3.11733 D24 2.13090 0.00000 0.00055 -0.00159 -0.00105 2.12986 D25 -1.04504 0.00000 0.00052 -0.00096 -0.00045 -1.04549 D26 -2.15090 0.00000 0.00051 -0.00156 -0.00105 -2.15195 D27 0.95634 0.00000 0.00048 -0.00093 -0.00045 0.95588 D28 1.36264 0.00000 -0.00009 0.00005 -0.00004 1.36259 D29 -0.71366 0.00000 -0.00007 0.00003 -0.00004 -0.71370 D30 -2.74330 0.00000 -0.00010 0.00004 -0.00006 -2.74336 D31 2.69201 0.00000 0.00562 0.00153 0.00715 2.69916 D32 0.56665 0.00001 0.00570 0.00157 0.00727 0.57393 D33 -1.49906 0.00001 0.00597 0.00171 0.00768 -1.49139 D34 -0.48409 0.00000 0.00559 0.00216 0.00775 -0.47634 D35 -2.60945 0.00000 0.00567 0.00220 0.00787 -2.60158 D36 1.60802 0.00001 0.00594 0.00234 0.00828 1.61629 D37 1.60971 0.00000 -0.00002 -0.00003 -0.00005 1.60966 D38 -1.64521 0.00001 -0.00016 0.00011 -0.00006 -1.64527 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011246 0.001800 NO RMS Displacement 0.002508 0.001200 NO Predicted change in Energy=-8.709291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231287 2.566114 0.818603 2 6 0 -0.640316 1.918075 0.883856 3 1 0 -0.598674 1.385556 1.832845 4 1 0 -1.533560 2.539095 0.864278 5 6 0 -0.665106 0.942536 -0.276865 6 1 0 -0.660789 1.476019 -1.232861 7 6 0 0.508103 -0.043628 -0.283029 8 1 0 0.373635 -0.752710 -1.109032 9 6 0 1.828907 0.614119 -0.425581 10 1 0 1.879047 1.690927 -0.502681 11 6 0 3.077830 -0.183410 -0.420446 12 1 0 3.879067 0.326346 -0.954798 13 1 0 2.921914 -1.166066 -0.870611 14 1 0 3.430937 -0.366722 0.600759 15 8 0 -1.914933 0.269566 -0.140256 16 8 0 -2.122611 -0.574745 -1.263274 17 1 0 -1.751436 -1.411064 -0.949064 18 8 0 0.557219 -0.825986 0.921244 19 8 0 -0.424149 -1.860917 0.845074 20 1 0 -1.170529 -1.448687 1.296707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088074 0.000000 3 H 1.763871 1.088986 0.000000 4 H 1.765644 1.088087 1.772791 0.000000 5 C 2.153967 1.516431 2.156746 2.146023 0.000000 6 H 2.488495 2.162481 3.067669 2.507957 1.094783 7 C 2.846222 2.555145 2.782884 3.486425 1.532637 8 H 3.840656 3.483216 3.764599 4.285711 2.155306 9 C 2.812592 3.084152 3.404226 4.083559 2.519936 10 H 2.286233 2.884662 3.418630 3.772778 2.661540 11 C 4.147040 4.465653 4.588644 5.507038 3.911258 12 H 4.633337 5.132161 5.379873 6.123873 4.635600 13 H 4.901233 5.027879 5.119959 6.048909 4.203029 14 H 4.345888 4.677130 4.563581 5.758424 4.388843 15 O 3.286306 2.321860 2.621279 2.511035 1.426050 16 O 4.442977 3.608533 3.968767 3.816995 2.323675 17 H 4.782655 3.959463 4.109618 4.351946 2.677947 18 O 3.409269 2.994221 2.656694 3.962117 2.461141 19 O 4.475366 3.785368 3.397901 4.537760 3.029217 20 H 4.279287 3.433170 2.940645 4.027554 2.906808 6 7 8 9 10 6 H 0.000000 7 C 2.139583 0.000000 8 H 2.460203 1.096886 0.000000 9 C 2.755569 1.482389 2.110247 0.000000 10 H 2.651436 2.221805 2.933477 1.080728 0.000000 11 C 4.170251 2.577193 2.847968 1.481853 2.226428 12 H 4.691413 3.457102 3.670994 2.136829 2.463040 13 H 4.466273 2.726097 2.592573 2.135830 3.063552 14 H 4.847687 3.070575 3.524126 2.140542 2.803544 15 O 2.054797 2.447361 2.687214 3.770473 4.067666 16 O 2.518627 2.857205 2.507331 4.210656 4.661013 17 H 3.099242 2.723784 2.230459 4.146596 4.796041 18 O 3.379784 1.436930 2.039876 2.346280 3.179566 19 O 3.938141 2.333291 2.383928 3.580032 4.442606 20 H 3.900315 2.699548 2.942178 4.027166 4.732324 11 12 13 14 15 11 C 0.000000 12 H 1.089662 0.000000 13 H 1.092049 1.774971 0.000000 14 H 1.095968 1.760943 1.750138 0.000000 15 O 5.021093 5.851251 5.097994 5.434362 0.000000 16 O 5.282811 6.076780 5.094220 5.861722 1.420267 17 H 5.010826 5.892469 4.680425 5.509046 1.872276 18 O 2.926861 3.985232 2.986333 2.927779 2.904919 19 O 4.084045 5.151827 3.823942 4.141737 2.780696 20 H 4.753746 5.806758 4.639530 4.777916 2.360380 16 17 18 19 20 16 O 0.000000 17 H 0.967434 0.000000 18 O 3.466515 3.028243 0.000000 19 O 2.997356 2.276618 1.428274 0.000000 20 H 2.867706 2.319991 1.874525 0.964878 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 0.212169 2.551975 0.854903 2 6 0 -0.651572 1.894013 0.925219 3 1 0 -0.589415 1.349547 1.866272 4 1 0 -1.551361 2.505819 0.927932 5 6 0 -0.684705 0.933594 -0.247837 6 1 0 -0.701031 1.479599 -1.196605 7 6 0 0.498351 -0.040026 -0.285540 8 1 0 0.358120 -0.739573 -1.118683 9 6 0 1.809888 0.633376 -0.440066 10 1 0 1.847709 1.711571 -0.503621 11 6 0 3.066881 -0.150987 -0.465154 12 1 0 3.854258 0.374131 -1.005203 13 1 0 2.913978 -1.129230 -0.925839 14 1 0 3.437995 -0.343972 0.547850 15 8 0 -1.925214 0.245794 -0.100571 16 8 0 -2.141957 -0.585833 -1.231313 17 1 0 -1.757258 -1.422260 -0.934119 18 8 0 0.574598 -0.837570 0.907305 19 8 0 -0.397145 -1.881663 0.832808 20 1 0 -1.140480 -1.483263 1.301551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304291 1.1729246 0.9865671 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6268082820 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6148049382 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000003 0.000000 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482610 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002455 -0.000006653 0.000008007 2 6 -0.000007106 0.000005185 -0.000010350 3 1 -0.000003999 -0.000001359 -0.000000053 4 1 0.000002228 -0.000001742 0.000002086 5 6 0.000016729 0.000001435 -0.000003986 6 1 -0.000005073 -0.000003926 0.000004988 7 6 -0.000022339 -0.000055067 0.000066919 8 1 0.000002410 0.000005490 -0.000009788 9 6 0.000003278 0.000025569 -0.000016075 10 1 0.000008306 -0.000005336 0.000003007 11 6 0.000013362 -0.000005827 0.000009554 12 1 -0.000005777 -0.000000284 0.000000835 13 1 -0.000000500 0.000003620 -0.000001196 14 1 -0.000008835 -0.000001371 -0.000002888 15 8 0.000002897 -0.000002925 0.000010727 16 8 0.000006230 -0.000004247 -0.000008635 17 1 -0.000000857 0.000010619 0.000002138 18 8 0.000017278 0.000052497 -0.000043858 19 8 -0.000016631 -0.000021356 -0.000001393 20 1 0.000000853 0.000005678 -0.000010039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066919 RMS 0.000016599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063764 RMS 0.000009518 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.56D-07 DEPred=-8.71D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.90D-02 DXMaxT set to 5.51D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00104 0.00449 0.00677 0.00769 Eigenvalues --- 0.01488 0.01765 0.02736 0.04267 0.04658 Eigenvalues --- 0.05326 0.05457 0.05676 0.05764 0.06484 Eigenvalues --- 0.07157 0.07261 0.07940 0.09284 0.15795 Eigenvalues --- 0.15954 0.15997 0.16004 0.16053 0.16106 Eigenvalues --- 0.16304 0.17233 0.17792 0.19072 0.20748 Eigenvalues --- 0.21937 0.22287 0.26910 0.28873 0.30532 Eigenvalues --- 0.32343 0.33398 0.33741 0.33875 0.33952 Eigenvalues --- 0.34020 0.34181 0.34303 0.34360 0.35035 Eigenvalues --- 0.35371 0.36043 0.36439 0.39100 0.42492 Eigenvalues --- 0.44567 0.52057 0.56445 0.62724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.20605285D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63101 -0.79779 -0.80647 0.49194 0.48132 Iteration 1 RMS(Cart)= 0.00103368 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 -0.00001 -0.00002 0.00000 -0.00002 2.05614 R2 2.05788 0.00000 -0.00001 0.00000 0.00000 2.05788 R3 2.05619 0.00000 0.00000 0.00000 -0.00001 2.05618 R4 2.86564 0.00000 -0.00001 0.00000 -0.00001 2.86563 R5 2.06884 -0.00001 -0.00001 0.00000 -0.00001 2.06883 R6 2.89626 -0.00001 -0.00003 0.00001 -0.00002 2.89624 R7 2.69484 -0.00001 -0.00001 0.00001 0.00000 2.69484 R8 2.07281 0.00000 0.00001 0.00001 0.00001 2.07283 R9 2.80131 0.00002 0.00006 0.00001 0.00007 2.80138 R10 2.71540 -0.00006 -0.00014 -0.00004 -0.00017 2.71523 R11 2.04228 -0.00001 -0.00002 0.00000 -0.00002 2.04226 R12 2.80030 0.00000 0.00001 0.00000 0.00001 2.80031 R13 2.05916 0.00000 -0.00005 -0.00001 -0.00006 2.05910 R14 2.06367 0.00000 0.00004 0.00001 0.00005 2.06372 R15 2.07108 -0.00001 -0.00003 0.00000 -0.00003 2.07105 R16 2.68392 0.00000 0.00001 -0.00001 0.00000 2.68392 R17 1.82819 -0.00001 -0.00003 0.00001 -0.00002 1.82816 R18 2.69905 0.00002 0.00004 0.00002 0.00006 2.69911 R19 1.82336 0.00000 -0.00002 0.00001 -0.00001 1.82335 A1 1.88901 0.00000 0.00000 -0.00002 -0.00002 1.88899 A2 1.89294 0.00000 -0.00002 0.00003 0.00002 1.89296 A3 1.92873 0.00000 0.00007 -0.00004 0.00003 1.92876 A4 1.90305 0.00000 -0.00002 -0.00001 -0.00002 1.90302 A5 1.93165 0.00000 -0.00002 0.00000 -0.00002 1.93163 A6 1.91769 0.00000 -0.00001 0.00003 0.00002 1.91770 A7 1.93355 0.00000 0.00000 0.00002 0.00002 1.93357 A8 1.98723 0.00001 0.00004 0.00001 0.00005 1.98727 A9 1.81789 -0.00001 -0.00001 -0.00003 -0.00005 1.81785 A10 1.88285 0.00000 -0.00002 0.00003 0.00001 1.88286 A11 1.89343 0.00000 -0.00001 0.00000 -0.00001 1.89342 A12 1.94725 -0.00001 0.00000 -0.00003 -0.00003 1.94722 A13 1.90196 0.00000 -0.00004 -0.00001 -0.00005 1.90191 A14 1.97897 0.00001 0.00002 -0.00003 -0.00001 1.97895 A15 1.95317 -0.00001 0.00002 0.00001 0.00003 1.95321 A16 1.90038 -0.00001 -0.00006 -0.00004 -0.00010 1.90028 A17 1.85807 0.00001 0.00002 0.00006 0.00008 1.85815 A18 1.86682 0.00000 0.00004 0.00001 0.00004 1.86687 A19 2.08323 0.00002 0.00009 -0.00001 0.00008 2.08331 A20 2.10808 -0.00002 -0.00014 -0.00002 -0.00016 2.10792 A21 2.09138 0.00000 0.00005 0.00003 0.00008 2.09147 A22 1.94577 0.00000 0.00003 0.00000 0.00003 1.94580 A23 1.94177 0.00000 -0.00005 -0.00001 -0.00006 1.94171 A24 1.94420 -0.00001 -0.00003 0.00000 -0.00003 1.94418 A25 1.90052 0.00000 -0.00003 -0.00001 -0.00005 1.90048 A26 1.87368 0.00001 0.00018 0.00003 0.00021 1.87389 A27 1.85417 0.00000 -0.00011 0.00000 -0.00011 1.85406 A28 1.91023 -0.00002 0.00000 -0.00003 -0.00003 1.91020 A29 1.77317 -0.00001 0.00000 -0.00003 -0.00003 1.77313 A30 1.90322 -0.00002 -0.00002 0.00003 0.00001 1.90323 A31 1.76906 -0.00001 0.00000 0.00001 0.00000 1.76906 D1 -1.00414 -0.00001 -0.00011 -0.00039 -0.00050 -1.00464 D2 1.12166 0.00000 -0.00010 -0.00033 -0.00043 1.12122 D3 -3.03668 -0.00001 -0.00009 -0.00038 -0.00047 -3.03715 D4 -3.09645 0.00000 -0.00014 -0.00034 -0.00048 -3.09693 D5 -0.97065 0.00000 -0.00013 -0.00028 -0.00041 -0.97107 D6 1.15420 0.00000 -0.00012 -0.00033 -0.00045 1.15375 D7 1.08409 0.00000 -0.00009 -0.00035 -0.00045 1.08364 D8 -3.07330 0.00000 -0.00009 -0.00029 -0.00038 -3.07368 D9 -0.94844 0.00000 -0.00007 -0.00035 -0.00042 -0.94886 D10 3.07202 0.00000 -0.00011 0.00004 -0.00007 3.07196 D11 -1.09169 -0.00001 -0.00020 -0.00004 -0.00023 -1.09192 D12 1.02186 0.00000 -0.00011 -0.00004 -0.00016 1.02171 D13 -1.05755 0.00000 -0.00009 0.00009 0.00000 -1.05755 D14 1.06193 0.00000 -0.00018 0.00002 -0.00017 1.06177 D15 -3.10771 0.00000 -0.00010 0.00001 -0.00009 -3.10780 D16 1.02049 0.00000 -0.00012 0.00010 -0.00002 1.02047 D17 3.13997 0.00000 -0.00021 0.00002 -0.00019 3.13978 D18 -1.02967 0.00000 -0.00013 0.00002 -0.00011 -1.02978 D19 3.03000 0.00000 -0.00001 -0.00004 -0.00004 3.02996 D20 0.96968 0.00000 0.00000 -0.00004 -0.00004 0.96964 D21 -1.10206 0.00001 0.00003 -0.00006 -0.00003 -1.10209 D22 0.00950 0.00000 -0.00048 0.00014 -0.00034 0.00916 D23 3.11733 0.00000 -0.00059 0.00029 -0.00030 3.11703 D24 2.12986 0.00000 -0.00056 0.00008 -0.00047 2.12939 D25 -1.04549 0.00000 -0.00067 0.00023 -0.00044 -1.04593 D26 -2.15195 0.00000 -0.00054 0.00014 -0.00040 -2.15236 D27 0.95588 0.00000 -0.00066 0.00028 -0.00037 0.95551 D28 1.36259 0.00000 -0.00001 -0.00001 -0.00003 1.36257 D29 -0.71370 0.00000 0.00001 -0.00005 -0.00004 -0.71374 D30 -2.74336 0.00000 0.00006 -0.00004 0.00001 -2.74335 D31 2.69916 0.00000 0.00277 0.00033 0.00310 2.70226 D32 0.57393 0.00000 0.00282 0.00035 0.00318 0.57711 D33 -1.49139 0.00000 0.00300 0.00036 0.00337 -1.48802 D34 -0.47634 0.00000 0.00266 0.00047 0.00313 -0.47321 D35 -2.60158 0.00000 0.00271 0.00050 0.00321 -2.59837 D36 1.61629 0.00000 0.00289 0.00051 0.00340 1.61969 D37 1.60966 0.00000 -0.00002 0.00009 0.00008 1.60974 D38 -1.64527 0.00002 0.00023 0.00015 0.00039 -1.64488 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004616 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-1.749995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231408 2.565957 0.818703 2 6 0 -0.640362 1.918140 0.883779 3 1 0 -0.599075 1.385696 1.832825 4 1 0 -1.533457 2.539361 0.863955 5 6 0 -0.665114 0.942486 -0.276838 6 1 0 -0.660928 1.475851 -1.232892 7 6 0 0.508131 -0.043617 -0.282995 8 1 0 0.373569 -0.752790 -1.108913 9 6 0 1.828898 0.614190 -0.425993 10 1 0 1.879023 1.690943 -0.503695 11 6 0 3.077769 -0.183431 -0.420503 12 1 0 3.879891 0.327345 -0.952482 13 1 0 2.922473 -1.165119 -0.873054 14 1 0 3.429044 -0.369100 0.600890 15 8 0 -1.914877 0.269439 -0.140043 16 8 0 -2.122577 -0.574966 -1.262986 17 1 0 -1.751369 -1.411228 -0.948698 18 8 0 0.557513 -0.825710 0.921329 19 8 0 -0.423847 -1.860720 0.845545 20 1 0 -1.170269 -1.448310 1.296932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088065 0.000000 3 H 1.763848 1.088985 0.000000 4 H 1.765644 1.088084 1.772772 0.000000 5 C 2.153977 1.516425 2.156727 2.146028 0.000000 6 H 2.488702 2.162485 3.067666 2.507813 1.094777 7 C 2.846083 2.555169 2.783079 3.486452 1.532625 8 H 3.840572 3.483209 3.764702 4.285699 2.155266 9 C 2.812585 3.084321 3.404780 4.083586 2.519945 10 H 2.286706 2.885135 3.419571 3.772969 2.661632 11 C 4.146871 4.465675 4.588990 5.506980 3.911203 12 H 4.632485 5.131781 5.379515 6.123462 4.635943 13 H 4.901510 5.028593 5.121497 6.049437 4.203363 14 H 4.345903 4.676704 4.563191 5.758017 4.387801 15 O 3.286294 2.321813 2.620987 2.511183 1.426048 16 O 4.442980 3.608482 3.968539 3.817064 2.323650 17 H 4.782584 3.959419 4.109432 4.352051 2.677931 18 O 3.408853 2.994165 2.656847 3.962215 2.461085 19 O 4.474991 3.785251 3.397741 4.537873 3.029178 20 H 4.278754 3.432853 2.940244 4.027517 2.906516 6 7 8 9 10 6 H 0.000000 7 C 2.139576 0.000000 8 H 2.460162 1.096893 0.000000 9 C 2.755500 1.482425 2.110212 0.000000 10 H 2.651291 2.221880 2.933344 1.080716 0.000000 11 C 4.170258 2.577111 2.847942 1.481860 2.226475 12 H 4.692199 3.457542 3.672254 2.136831 2.462577 13 H 4.465979 2.726717 2.592789 2.135816 3.063055 14 H 4.847110 3.069027 3.522296 2.140517 2.804719 15 O 2.054784 2.447327 2.687127 3.770474 4.067750 16 O 2.518566 2.857156 2.507211 4.210559 4.660866 17 H 3.099202 2.723759 2.230376 4.146547 4.795961 18 O 3.379712 1.436838 2.039861 2.346275 3.179720 19 O 3.938124 2.333248 2.383965 3.580062 4.442743 20 H 3.900020 2.699325 2.941985 4.027080 4.732372 11 12 13 14 15 11 C 0.000000 12 H 1.089630 0.000000 13 H 1.092076 1.774938 0.000000 14 H 1.095952 1.761041 1.750078 0.000000 15 O 5.020983 5.851731 5.098551 5.432698 0.000000 16 O 5.282677 6.077845 5.094395 5.859771 1.420268 17 H 5.010694 5.893534 4.680929 5.506717 1.872245 18 O 2.926555 3.984834 2.987983 2.925211 2.904923 19 O 4.083808 5.151960 3.825611 4.138786 2.780672 20 H 4.753454 5.806628 4.641075 4.775233 2.360085 16 17 18 19 20 16 O 0.000000 17 H 0.967422 0.000000 18 O 3.466553 3.028328 0.000000 19 O 2.997457 2.276767 1.428306 0.000000 20 H 2.867542 2.319893 1.874551 0.964873 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 0.212094 2.551688 0.855301 2 6 0 -0.651807 1.893918 0.925282 3 1 0 -0.590071 1.349393 1.866329 4 1 0 -1.551469 2.505905 0.927758 5 6 0 -0.684776 0.933542 -0.247807 6 1 0 -0.701166 1.479560 -1.196560 7 6 0 0.498345 -0.039979 -0.285537 8 1 0 0.358111 -0.739509 -1.118703 9 6 0 1.809832 0.633544 -0.440303 10 1 0 1.847607 1.711701 -0.504309 11 6 0 3.066803 -0.150881 -0.465038 12 1 0 3.855124 0.375329 -1.002576 13 1 0 2.914537 -1.128059 -0.928253 14 1 0 3.436031 -0.346374 0.548156 15 8 0 -1.925212 0.245613 -0.100557 16 8 0 -2.141857 -0.585961 -1.231359 17 1 0 -1.757128 -1.422362 -0.934169 18 8 0 0.574775 -0.837418 0.907255 19 8 0 -0.396919 -1.881612 0.832916 20 1 0 -1.140352 -1.483112 1.301408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304740 1.1729446 0.9866140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6319415131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6199378639 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000011 -0.000034 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482671 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004075 -0.000003334 0.000004783 2 6 -0.000005507 0.000002962 -0.000006574 3 1 -0.000002199 -0.000002237 0.000000984 4 1 0.000000329 -0.000001148 0.000001020 5 6 0.000010152 0.000005332 0.000001318 6 1 -0.000003309 -0.000001289 0.000002818 7 6 -0.000008442 -0.000025043 0.000027462 8 1 0.000000603 0.000001938 -0.000006354 9 6 0.000002421 0.000006865 -0.000002316 10 1 0.000000578 0.000000657 0.000002730 11 6 0.000003813 -0.000002519 0.000003568 12 1 -0.000000002 0.000001054 0.000000582 13 1 -0.000000379 0.000001113 -0.000001046 14 1 -0.000001874 -0.000000255 0.000000454 15 8 -0.000003549 -0.000001725 0.000004177 16 8 -0.000000593 0.000000451 -0.000007485 17 1 0.000001459 -0.000000866 -0.000000123 18 8 0.000002319 0.000020177 -0.000016083 19 8 0.000002527 -0.000009293 -0.000007654 20 1 -0.000002424 0.000007161 -0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027462 RMS 0.000006931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028938 RMS 0.000004073 Search for a local minimum. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 DE= -6.06D-08 DEPred=-1.75D-08 R= 3.46D+00 Trust test= 3.46D+00 RLast= 8.12D-03 DXMaxT set to 5.51D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 1 1 1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00037 0.00107 0.00352 0.00672 0.00787 Eigenvalues --- 0.01486 0.01678 0.02659 0.04255 0.04512 Eigenvalues --- 0.05268 0.05424 0.05687 0.05694 0.06372 Eigenvalues --- 0.07127 0.07263 0.07938 0.09291 0.15716 Eigenvalues --- 0.15867 0.15996 0.16001 0.16051 0.16069 Eigenvalues --- 0.16127 0.17276 0.17625 0.19169 0.20712 Eigenvalues --- 0.21318 0.22083 0.26815 0.28906 0.30423 Eigenvalues --- 0.32193 0.33352 0.33475 0.33815 0.33878 Eigenvalues --- 0.34018 0.34094 0.34237 0.34309 0.34399 Eigenvalues --- 0.35109 0.35991 0.36505 0.38823 0.39934 Eigenvalues --- 0.44815 0.49369 0.52597 0.62456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.69984988D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53391 -0.53685 -0.26991 0.40304 -0.13020 Iteration 1 RMS(Cart)= 0.00039853 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00000 -0.00001 0.00001 0.00000 2.05614 R2 2.05788 0.00000 0.00000 0.00000 0.00000 2.05789 R3 2.05618 0.00000 0.00000 0.00000 -0.00001 2.05617 R4 2.86563 0.00000 -0.00001 0.00000 -0.00001 2.86562 R5 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06882 R6 2.89624 0.00000 -0.00001 0.00001 0.00000 2.89624 R7 2.69484 0.00001 0.00000 0.00002 0.00002 2.69486 R8 2.07283 0.00000 0.00001 0.00000 0.00001 2.07284 R9 2.80138 0.00001 0.00004 0.00000 0.00004 2.80142 R10 2.71523 -0.00003 -0.00011 -0.00002 -0.00013 2.71510 R11 2.04226 0.00000 -0.00001 0.00000 -0.00001 2.04225 R12 2.80031 0.00000 0.00001 0.00000 0.00001 2.80032 R13 2.05910 0.00000 -0.00002 0.00000 -0.00002 2.05909 R14 2.06372 0.00000 0.00001 0.00001 0.00002 2.06374 R15 2.07105 0.00000 -0.00001 0.00000 -0.00001 2.07104 R16 2.68392 0.00000 0.00000 0.00001 0.00002 2.68394 R17 1.82816 0.00000 -0.00001 0.00001 -0.00001 1.82816 R18 2.69911 0.00000 0.00004 -0.00002 0.00002 2.69912 R19 1.82335 0.00000 0.00000 0.00001 0.00000 1.82335 A1 1.88899 0.00000 -0.00002 -0.00002 -0.00004 1.88895 A2 1.89296 0.00000 0.00002 0.00002 0.00004 1.89299 A3 1.92876 0.00000 0.00001 0.00000 0.00002 1.92878 A4 1.90302 0.00000 -0.00001 0.00000 -0.00001 1.90301 A5 1.93163 0.00000 -0.00001 -0.00001 -0.00003 1.93160 A6 1.91770 0.00000 0.00001 0.00001 0.00002 1.91773 A7 1.93357 0.00000 0.00001 -0.00001 0.00000 1.93357 A8 1.98727 0.00000 0.00002 0.00000 0.00002 1.98730 A9 1.81785 0.00000 -0.00003 0.00002 0.00000 1.81784 A10 1.88286 0.00000 0.00001 -0.00001 0.00000 1.88287 A11 1.89342 0.00000 0.00000 -0.00002 -0.00002 1.89340 A12 1.94722 0.00000 -0.00002 0.00001 -0.00001 1.94722 A13 1.90191 0.00000 -0.00003 0.00000 -0.00003 1.90188 A14 1.97895 0.00000 -0.00001 0.00000 -0.00001 1.97894 A15 1.95321 0.00000 0.00003 -0.00001 0.00003 1.95323 A16 1.90028 0.00000 -0.00006 0.00001 -0.00006 1.90022 A17 1.85815 0.00000 0.00006 0.00001 0.00006 1.85821 A18 1.86687 0.00000 0.00002 -0.00001 0.00001 1.86688 A19 2.08331 0.00000 0.00006 -0.00002 0.00003 2.08334 A20 2.10792 0.00000 -0.00008 0.00001 -0.00007 2.10785 A21 2.09147 0.00000 0.00002 0.00001 0.00004 2.09150 A22 1.94580 0.00000 0.00000 0.00001 0.00001 1.94581 A23 1.94171 0.00000 -0.00003 -0.00001 -0.00003 1.94168 A24 1.94418 0.00000 -0.00001 0.00001 -0.00001 1.94417 A25 1.90048 0.00000 -0.00001 -0.00001 -0.00002 1.90046 A26 1.87389 0.00000 0.00008 0.00000 0.00007 1.87396 A27 1.85406 0.00000 -0.00003 0.00000 -0.00003 1.85404 A28 1.91020 0.00000 -0.00002 0.00002 0.00000 1.91020 A29 1.77313 0.00000 -0.00001 0.00002 0.00002 1.77315 A30 1.90323 -0.00001 0.00001 -0.00003 -0.00002 1.90321 A31 1.76906 -0.00001 0.00000 -0.00003 -0.00004 1.76903 D1 -1.00464 0.00000 -0.00044 -0.00024 -0.00068 -1.00532 D2 1.12122 0.00000 -0.00040 -0.00026 -0.00066 1.12056 D3 -3.03715 0.00000 -0.00043 -0.00023 -0.00066 -3.03780 D4 -3.09693 0.00000 -0.00041 -0.00022 -0.00063 -3.09756 D5 -0.97107 0.00000 -0.00037 -0.00023 -0.00061 -0.97167 D6 1.15375 0.00000 -0.00040 -0.00020 -0.00061 1.15314 D7 1.08364 0.00000 -0.00040 -0.00021 -0.00061 1.08303 D8 -3.07368 0.00000 -0.00036 -0.00023 -0.00058 -3.07426 D9 -0.94886 0.00000 -0.00038 -0.00020 -0.00058 -0.94945 D10 3.07196 0.00000 -0.00003 0.00001 -0.00002 3.07193 D11 -1.09192 0.00000 -0.00014 0.00001 -0.00012 -1.09204 D12 1.02171 0.00000 -0.00010 0.00000 -0.00010 1.02161 D13 -1.05755 0.00000 0.00001 -0.00001 0.00000 -1.05755 D14 1.06177 0.00000 -0.00010 0.00000 -0.00010 1.06166 D15 -3.10780 0.00000 -0.00006 -0.00002 -0.00007 -3.10787 D16 1.02047 0.00000 0.00000 -0.00003 -0.00003 1.02045 D17 3.13978 0.00000 -0.00011 -0.00002 -0.00013 3.13966 D18 -1.02978 0.00000 -0.00007 -0.00004 -0.00010 -1.02988 D19 3.02996 0.00000 -0.00004 -0.00002 -0.00006 3.02990 D20 0.96964 0.00000 -0.00004 -0.00001 -0.00005 0.96960 D21 -1.10209 0.00000 -0.00004 0.00000 -0.00003 -1.10212 D22 0.00916 0.00000 -0.00018 0.00015 -0.00003 0.00913 D23 3.11703 0.00000 -0.00020 0.00019 -0.00002 3.11701 D24 2.12939 0.00000 -0.00027 0.00016 -0.00012 2.12927 D25 -1.04593 0.00000 -0.00030 0.00019 -0.00010 -1.04603 D26 -2.15236 0.00000 -0.00023 0.00016 -0.00006 -2.15242 D27 0.95551 0.00000 -0.00025 0.00020 -0.00005 0.95546 D28 1.36257 0.00000 0.00001 0.00001 0.00002 1.36259 D29 -0.71374 0.00000 0.00000 0.00001 0.00000 -0.71374 D30 -2.74335 0.00000 0.00003 0.00000 0.00003 -2.74332 D31 2.70226 0.00000 0.00083 0.00016 0.00099 2.70325 D32 0.57711 0.00000 0.00086 0.00017 0.00103 0.57813 D33 -1.48802 0.00000 0.00092 0.00016 0.00108 -1.48693 D34 -0.47321 0.00000 0.00081 0.00020 0.00100 -0.47221 D35 -2.59837 0.00000 0.00084 0.00020 0.00104 -2.59733 D36 1.61969 0.00000 0.00090 0.00020 0.00110 1.62079 D37 1.60974 0.00000 0.00003 -0.00003 0.00000 1.60974 D38 -1.64488 0.00001 0.00021 0.00004 0.00025 -1.64463 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.949750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5326 -DE/DX = 0.0 ! ! R7 R(5,15) 1.426 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4824 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4368 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4819 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0896 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0921 -DE/DX = 0.0 ! ! R15 R(11,14) 1.096 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4203 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9674 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4283 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9649 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2311 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4585 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5098 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0351 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6742 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8763 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7852 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8624 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.155 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8801 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.4852 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.5677 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9715 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3857 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.9106 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.878 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.4641 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.9636 -DE/DX = 0.0 ! ! A19 A(7,9,10) 119.3648 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.7749 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.8321 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4862 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.2519 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.3932 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8894 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3659 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.23 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4461 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.593 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.0472 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.3599 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.5617 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.2413 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -174.0157 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.441 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.638 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 66.105 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.0881 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.1089 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -54.3659 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.0102 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.5623 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 58.5394 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.5929 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.8347 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -178.0637 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 58.4689 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 179.8964 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -59.0019 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 173.6039 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 55.5565 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -63.145 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 0.5249 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 178.5925 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 122.0049 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -59.9276 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -123.3209 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 54.7467 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 78.0693 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -40.8945 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -157.1825 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 154.8282 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 33.0658 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -85.2572 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -27.1132 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -148.8757 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 92.8014 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 92.2313 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -94.2447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231408 2.565957 0.818703 2 6 0 -0.640362 1.918140 0.883779 3 1 0 -0.599075 1.385696 1.832825 4 1 0 -1.533457 2.539361 0.863955 5 6 0 -0.665114 0.942486 -0.276838 6 1 0 -0.660928 1.475851 -1.232892 7 6 0 0.508131 -0.043617 -0.282995 8 1 0 0.373569 -0.752790 -1.108913 9 6 0 1.828898 0.614190 -0.425993 10 1 0 1.879023 1.690943 -0.503695 11 6 0 3.077769 -0.183431 -0.420503 12 1 0 3.879891 0.327345 -0.952482 13 1 0 2.922473 -1.165119 -0.873054 14 1 0 3.429044 -0.369100 0.600890 15 8 0 -1.914877 0.269439 -0.140043 16 8 0 -2.122577 -0.574966 -1.262986 17 1 0 -1.751369 -1.411228 -0.948698 18 8 0 0.557513 -0.825710 0.921329 19 8 0 -0.423847 -1.860720 0.845545 20 1 0 -1.170269 -1.448310 1.296932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088065 0.000000 3 H 1.763848 1.088985 0.000000 4 H 1.765644 1.088084 1.772772 0.000000 5 C 2.153977 1.516425 2.156727 2.146028 0.000000 6 H 2.488702 2.162485 3.067666 2.507813 1.094777 7 C 2.846083 2.555169 2.783079 3.486452 1.532625 8 H 3.840572 3.483209 3.764702 4.285699 2.155266 9 C 2.812585 3.084321 3.404780 4.083586 2.519945 10 H 2.286706 2.885135 3.419571 3.772969 2.661632 11 C 4.146871 4.465675 4.588990 5.506980 3.911203 12 H 4.632485 5.131781 5.379515 6.123462 4.635943 13 H 4.901510 5.028593 5.121497 6.049437 4.203363 14 H 4.345903 4.676704 4.563191 5.758017 4.387801 15 O 3.286294 2.321813 2.620987 2.511183 1.426048 16 O 4.442980 3.608482 3.968539 3.817064 2.323650 17 H 4.782584 3.959419 4.109432 4.352051 2.677931 18 O 3.408853 2.994165 2.656847 3.962215 2.461085 19 O 4.474991 3.785251 3.397741 4.537873 3.029178 20 H 4.278754 3.432853 2.940244 4.027517 2.906516 6 7 8 9 10 6 H 0.000000 7 C 2.139576 0.000000 8 H 2.460162 1.096893 0.000000 9 C 2.755500 1.482425 2.110212 0.000000 10 H 2.651291 2.221880 2.933344 1.080716 0.000000 11 C 4.170258 2.577111 2.847942 1.481860 2.226475 12 H 4.692199 3.457542 3.672254 2.136831 2.462577 13 H 4.465979 2.726717 2.592789 2.135816 3.063055 14 H 4.847110 3.069027 3.522296 2.140517 2.804719 15 O 2.054784 2.447327 2.687127 3.770474 4.067750 16 O 2.518566 2.857156 2.507211 4.210559 4.660866 17 H 3.099202 2.723759 2.230376 4.146547 4.795961 18 O 3.379712 1.436838 2.039861 2.346275 3.179720 19 O 3.938124 2.333248 2.383965 3.580062 4.442743 20 H 3.900020 2.699325 2.941985 4.027080 4.732372 11 12 13 14 15 11 C 0.000000 12 H 1.089630 0.000000 13 H 1.092076 1.774938 0.000000 14 H 1.095952 1.761041 1.750078 0.000000 15 O 5.020983 5.851731 5.098551 5.432698 0.000000 16 O 5.282677 6.077845 5.094395 5.859771 1.420268 17 H 5.010694 5.893534 4.680929 5.506717 1.872245 18 O 2.926555 3.984834 2.987983 2.925211 2.904923 19 O 4.083808 5.151960 3.825611 4.138786 2.780672 20 H 4.753454 5.806628 4.641075 4.775233 2.360085 16 17 18 19 20 16 O 0.000000 17 H 0.967422 0.000000 18 O 3.466553 3.028328 0.000000 19 O 2.997457 2.276767 1.428306 0.000000 20 H 2.867542 2.319893 1.874551 0.964873 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 0.212094 2.551688 0.855301 2 6 0 -0.651807 1.893918 0.925282 3 1 0 -0.590071 1.349393 1.866329 4 1 0 -1.551469 2.505905 0.927758 5 6 0 -0.684776 0.933542 -0.247807 6 1 0 -0.701166 1.479560 -1.196560 7 6 0 0.498345 -0.039979 -0.285537 8 1 0 0.358111 -0.739509 -1.118703 9 6 0 1.809832 0.633544 -0.440303 10 1 0 1.847607 1.711701 -0.504309 11 6 0 3.066803 -0.150881 -0.465038 12 1 0 3.855124 0.375329 -1.002576 13 1 0 2.914537 -1.128059 -0.928253 14 1 0 3.436031 -0.346374 0.548156 15 8 0 -1.925212 0.245613 -0.100557 16 8 0 -2.141857 -0.585961 -1.231359 17 1 0 -1.757128 -1.422362 -0.934169 18 8 0 0.574775 -0.837418 0.907255 19 8 0 -0.396919 -1.881612 0.832916 20 1 0 -1.140352 -1.483112 1.301408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304740 1.1729446 0.9866140 ********************************************************************** 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 -- -19.32099 -19.32067 -19.31808 -19.31142 -10.35202 Alpha occ. eigenvalues -- -10.35175 -10.31352 -10.28809 -10.28709 -1.24981 Alpha occ. eigenvalues -- -1.23583 -1.03767 -1.01579 -0.89837 -0.85722 Alpha occ. eigenvalues -- -0.79732 -0.71961 -0.67902 -0.64950 -0.63340 Alpha occ. eigenvalues -- -0.60177 -0.56300 -0.55782 -0.54485 -0.53600 Alpha occ. eigenvalues -- -0.50789 -0.50589 -0.48824 -0.47975 -0.46111 Alpha occ. eigenvalues -- -0.44867 -0.44659 -0.39878 -0.39702 -0.38489 Alpha occ. eigenvalues -- -0.35289 -0.29330 Alpha virt. eigenvalues -- 0.02793 0.03469 0.03719 0.03925 0.05219 Alpha virt. eigenvalues -- 0.05459 0.05679 0.06127 0.06537 0.07812 Alpha virt. eigenvalues -- 0.08369 0.09483 0.10052 0.10810 0.11047 Alpha virt. eigenvalues -- 0.11253 0.11832 0.11969 0.12456 0.12591 Alpha virt. eigenvalues -- 0.12850 0.13366 0.13758 0.14782 0.15023 Alpha virt. eigenvalues -- 0.15540 0.15898 0.16040 0.16676 0.17375 Alpha virt. eigenvalues -- 0.18506 0.19067 0.20093 0.20611 0.21189 Alpha virt. eigenvalues -- 0.21525 0.21791 0.22197 0.22416 0.23081 Alpha virt. eigenvalues -- 0.23230 0.23544 0.24283 0.25029 0.25216 Alpha virt. eigenvalues -- 0.25722 0.26167 0.26573 0.27090 0.27385 Alpha virt. eigenvalues -- 0.28307 0.28921 0.29747 0.30003 0.30657 Alpha virt. eigenvalues -- 0.31451 0.31967 0.32127 0.32557 0.32623 Alpha virt. eigenvalues -- 0.32970 0.33789 0.33950 0.35196 0.35801 Alpha virt. eigenvalues -- 0.36310 0.36877 0.37170 0.37794 0.38408 Alpha virt. eigenvalues -- 0.38818 0.39345 0.39387 0.39694 0.40454 Alpha virt. eigenvalues -- 0.41186 0.41405 0.42145 0.42247 0.42440 Alpha virt. eigenvalues -- 0.42839 0.43662 0.44295 0.44570 0.45123 Alpha virt. eigenvalues -- 0.46252 0.46345 0.46594 0.47141 0.47494 Alpha virt. eigenvalues -- 0.47931 0.48265 0.48566 0.48810 0.49644 Alpha virt. eigenvalues -- 0.50255 0.50766 0.51219 0.52163 0.52568 Alpha virt. eigenvalues -- 0.53262 0.53773 0.53822 0.54115 0.54506 Alpha virt. eigenvalues -- 0.55030 0.55471 0.56762 0.57078 0.57177 Alpha virt. eigenvalues -- 0.57813 0.58874 0.59815 0.60227 0.61253 Alpha virt. eigenvalues -- 0.61519 0.61687 0.62876 0.64273 0.65375 Alpha virt. eigenvalues -- 0.65771 0.66583 0.67306 0.67915 0.68822 Alpha virt. eigenvalues -- 0.69235 0.70589 0.71473 0.72172 0.73258 Alpha virt. eigenvalues -- 0.73681 0.75070 0.75443 0.75997 0.76551 Alpha virt. eigenvalues -- 0.77049 0.77543 0.78238 0.79157 0.79935 Alpha virt. eigenvalues -- 0.80917 0.81347 0.81489 0.82598 0.83644 Alpha virt. eigenvalues -- 0.83807 0.84390 0.84913 0.85647 0.86094 Alpha virt. eigenvalues -- 0.86331 0.87385 0.87835 0.88680 0.89577 Alpha virt. eigenvalues -- 0.90316 0.90727 0.91503 0.92397 0.92483 Alpha virt. eigenvalues -- 0.92751 0.93141 0.94614 0.94798 0.95793 Alpha virt. eigenvalues -- 0.95998 0.97219 0.97678 0.97941 0.99017 Alpha virt. eigenvalues -- 0.99182 0.99455 1.00182 1.00454 1.01306 Alpha virt. eigenvalues -- 1.01529 1.02355 1.03463 1.03764 1.04647 Alpha virt. eigenvalues -- 1.05468 1.05954 1.06286 1.07312 1.08274 Alpha virt. eigenvalues -- 1.08586 1.09098 1.09517 1.10248 1.10572 Alpha virt. eigenvalues -- 1.11060 1.12206 1.12441 1.13864 1.14991 Alpha virt. eigenvalues -- 1.15539 1.15769 1.16782 1.17021 1.18252 Alpha virt. eigenvalues -- 1.18533 1.19798 1.20324 1.20796 1.21051 Alpha virt. eigenvalues -- 1.22746 1.23278 1.23867 1.24540 1.25172 Alpha virt. eigenvalues -- 1.25937 1.26114 1.27594 1.28712 1.29706 Alpha virt. eigenvalues -- 1.30106 1.30702 1.31550 1.32303 1.32471 Alpha virt. eigenvalues -- 1.33869 1.34703 1.35700 1.36351 1.36954 Alpha virt. eigenvalues -- 1.37396 1.38982 1.39634 1.41089 1.41635 Alpha virt. eigenvalues -- 1.41908 1.42653 1.43560 1.44265 1.44957 Alpha virt. eigenvalues -- 1.45558 1.46027 1.47684 1.47827 1.49094 Alpha virt. eigenvalues -- 1.50038 1.50310 1.51342 1.52349 1.53323 Alpha virt. eigenvalues -- 1.54461 1.55021 1.56067 1.56148 1.56634 Alpha virt. eigenvalues -- 1.57311 1.57722 1.58264 1.58540 1.59181 Alpha virt. eigenvalues -- 1.60454 1.61175 1.61598 1.62487 1.63342 Alpha virt. eigenvalues -- 1.63638 1.64490 1.65357 1.67457 1.68956 Alpha virt. eigenvalues -- 1.69096 1.69584 1.70220 1.71083 1.71846 Alpha virt. eigenvalues -- 1.73256 1.73718 1.74807 1.75897 1.76583 Alpha virt. eigenvalues -- 1.77376 1.78142 1.79072 1.79945 1.80385 Alpha virt. eigenvalues -- 1.80752 1.82940 1.83400 1.84421 1.85355 Alpha virt. eigenvalues -- 1.85747 1.86499 1.88260 1.88925 1.89181 Alpha virt. eigenvalues -- 1.90674 1.90893 1.92219 1.93617 1.95067 Alpha virt. eigenvalues -- 1.96072 1.97961 1.98804 1.98920 2.00073 Alpha virt. eigenvalues -- 2.00796 2.02056 2.02395 2.04662 2.05080 Alpha virt. eigenvalues -- 2.05664 2.06005 2.07402 2.09544 2.10213 Alpha virt. eigenvalues -- 2.10778 2.11557 2.11868 2.13878 2.15228 Alpha virt. eigenvalues -- 2.16462 2.17284 2.17683 2.18389 2.19732 Alpha virt. eigenvalues -- 2.19900 2.21132 2.22349 2.22641 2.25816 Alpha virt. eigenvalues -- 2.26487 2.28315 2.28819 2.29205 2.30784 Alpha virt. eigenvalues -- 2.32049 2.34216 2.35363 2.35674 2.36925 Alpha virt. eigenvalues -- 2.39608 2.41746 2.42392 2.43700 2.45299 Alpha virt. eigenvalues -- 2.46569 2.48201 2.49916 2.50868 2.53695 Alpha virt. eigenvalues -- 2.54371 2.55007 2.57065 2.58929 2.60542 Alpha virt. eigenvalues -- 2.61842 2.63554 2.64937 2.65811 2.67941 Alpha virt. eigenvalues -- 2.69743 2.71890 2.73230 2.73960 2.77396 Alpha virt. eigenvalues -- 2.77949 2.78377 2.79978 2.80916 2.83357 Alpha virt. eigenvalues -- 2.83945 2.86035 2.88218 2.89278 2.90174 Alpha virt. eigenvalues -- 2.92494 2.95307 2.97898 2.99324 3.00886 Alpha virt. eigenvalues -- 3.01960 3.04115 3.05345 3.07478 3.09560 Alpha virt. eigenvalues -- 3.12601 3.14302 3.14990 3.16928 3.19071 Alpha virt. eigenvalues -- 3.19913 3.20615 3.23675 3.24328 3.24611 Alpha virt. eigenvalues -- 3.26780 3.28250 3.29513 3.31039 3.32650 Alpha virt. eigenvalues -- 3.33419 3.35295 3.37169 3.39440 3.39933 Alpha virt. eigenvalues -- 3.42520 3.43280 3.45449 3.46822 3.47345 Alpha virt. eigenvalues -- 3.49191 3.49407 3.51190 3.51369 3.52932 Alpha virt. eigenvalues -- 3.53331 3.55277 3.56566 3.58969 3.59196 Alpha virt. eigenvalues -- 3.60110 3.61737 3.62103 3.63570 3.66703 Alpha virt. eigenvalues -- 3.67430 3.68659 3.70392 3.71873 3.72671 Alpha virt. eigenvalues -- 3.73807 3.75335 3.76085 3.76827 3.77548 Alpha virt. eigenvalues -- 3.78433 3.79699 3.82615 3.83548 3.85202 Alpha virt. eigenvalues -- 3.86630 3.87362 3.89412 3.92103 3.92525 Alpha virt. eigenvalues -- 3.94458 3.96546 3.96785 3.97487 3.99491 Alpha virt. eigenvalues -- 3.99789 4.00919 4.03907 4.05563 4.06167 Alpha virt. eigenvalues -- 4.07362 4.08423 4.09641 4.10528 4.12021 Alpha virt. eigenvalues -- 4.13295 4.14846 4.15579 4.17876 4.18460 Alpha virt. eigenvalues -- 4.19651 4.20518 4.21942 4.22677 4.24786 Alpha virt. eigenvalues -- 4.26416 4.27951 4.28923 4.31260 4.31660 Alpha virt. eigenvalues -- 4.34419 4.36504 4.37150 4.39133 4.40269 Alpha virt. eigenvalues -- 4.41785 4.42376 4.45393 4.46773 4.46940 Alpha virt. eigenvalues -- 4.49304 4.50148 4.52465 4.53739 4.54378 Alpha virt. eigenvalues -- 4.54734 4.58331 4.58917 4.60546 4.61059 Alpha virt. eigenvalues -- 4.62727 4.63927 4.64296 4.65038 4.67880 Alpha virt. eigenvalues -- 4.69229 4.70232 4.72867 4.74655 4.75499 Alpha virt. eigenvalues -- 4.77720 4.78583 4.80867 4.83317 4.84747 Alpha virt. eigenvalues -- 4.86777 4.88644 4.90814 4.92721 4.94274 Alpha virt. eigenvalues -- 4.95314 4.96589 4.97842 4.99263 5.01947 Alpha virt. eigenvalues -- 5.02665 5.04191 5.04362 5.07274 5.09432 Alpha virt. eigenvalues -- 5.10550 5.12109 5.13958 5.14722 5.16039 Alpha virt. eigenvalues -- 5.18382 5.19849 5.21322 5.22136 5.22733 Alpha virt. eigenvalues -- 5.25544 5.26640 5.27303 5.29378 5.31830 Alpha virt. eigenvalues -- 5.32912 5.34783 5.35996 5.39977 5.42545 Alpha virt. eigenvalues -- 5.44162 5.47316 5.48277 5.50185 5.51774 Alpha virt. eigenvalues -- 5.57215 5.60964 5.61636 5.65855 5.68870 Alpha virt. eigenvalues -- 5.72939 5.73314 5.79593 5.82232 5.84594 Alpha virt. eigenvalues -- 5.89145 5.93850 5.95591 5.95829 5.97358 Alpha virt. eigenvalues -- 5.99635 6.01656 6.02719 6.11560 6.14325 Alpha virt. eigenvalues -- 6.18125 6.29221 6.30639 6.34854 6.38272 Alpha virt. eigenvalues -- 6.42836 6.43053 6.48112 6.49355 6.50180 Alpha virt. eigenvalues -- 6.53345 6.53580 6.55122 6.56322 6.57238 Alpha virt. eigenvalues -- 6.58653 6.63459 6.64274 6.72266 6.73751 Alpha virt. eigenvalues -- 6.76261 6.78028 6.82084 6.84428 6.90534 Alpha virt. eigenvalues -- 6.91525 6.95002 6.96558 6.97316 6.99491 Alpha virt. eigenvalues -- 7.01707 7.02700 7.03641 7.05488 7.07422 Alpha virt. eigenvalues -- 7.09132 7.10228 7.14864 7.17084 7.21549 Alpha virt. eigenvalues -- 7.30269 7.33059 7.36889 7.42750 7.44824 Alpha virt. eigenvalues -- 7.45676 7.60779 7.65368 7.74819 7.77525 Alpha virt. eigenvalues -- 7.81530 7.83001 8.20539 8.25061 8.37742 Alpha virt. eigenvalues -- 8.41238 15.15896 15.34700 15.43828 15.83720 Alpha virt. eigenvalues -- 16.54019 17.05749 17.86575 18.20392 19.47631 Beta occ. eigenvalues -- -19.32067 -19.31989 -19.31785 -19.31136 -10.35277 Beta occ. eigenvalues -- -10.35172 -10.30256 -10.28877 -10.28707 -1.24898 Beta occ. eigenvalues -- -1.23479 -1.03564 -1.01436 -0.88372 -0.85187 Beta occ. eigenvalues -- -0.79517 -0.71068 -0.66922 -0.64444 -0.63060 Beta occ. eigenvalues -- -0.59952 -0.55960 -0.55258 -0.54407 -0.53349 Beta occ. eigenvalues -- -0.50337 -0.49232 -0.48637 -0.47578 -0.45996 Beta occ. eigenvalues -- -0.44678 -0.44163 -0.39754 -0.39573 -0.38368 Beta occ. eigenvalues -- -0.35109 Beta virt. eigenvalues -- -0.00599 0.03076 0.03661 0.03809 0.04203 Beta virt. eigenvalues -- 0.05427 0.05656 0.05960 0.06337 0.06684 Beta virt. eigenvalues -- 0.07991 0.08544 0.09643 0.10252 0.11016 Beta virt. eigenvalues -- 0.11301 0.11534 0.11967 0.12518 0.12646 Beta virt. eigenvalues -- 0.12696 0.13004 0.13499 0.13939 0.14864 Beta virt. eigenvalues -- 0.15120 0.15685 0.16071 0.16515 0.16897 Beta virt. eigenvalues -- 0.17599 0.18687 0.19209 0.20200 0.20775 Beta virt. eigenvalues -- 0.21371 0.21622 0.21880 0.22449 0.22627 Beta virt. eigenvalues -- 0.23213 0.23340 0.23803 0.24612 0.25211 Beta virt. eigenvalues -- 0.25416 0.25815 0.26357 0.26722 0.27271 Beta virt. eigenvalues -- 0.27533 0.28432 0.29062 0.29877 0.30231 Beta virt. eigenvalues -- 0.30749 0.31702 0.32118 0.32291 0.32631 Beta virt. eigenvalues -- 0.32786 0.33070 0.34015 0.34120 0.35455 Beta virt. eigenvalues -- 0.36082 0.36433 0.37061 0.37278 0.37996 Beta virt. eigenvalues -- 0.38575 0.38902 0.39434 0.39606 0.39750 Beta virt. eigenvalues -- 0.40622 0.41299 0.41710 0.42310 0.42534 Beta virt. eigenvalues -- 0.42685 0.42948 0.43778 0.44448 0.44783 Beta virt. eigenvalues -- 0.45217 0.46332 0.46516 0.46684 0.47326 Beta virt. eigenvalues -- 0.47545 0.48129 0.48379 0.48650 0.48873 Beta virt. eigenvalues -- 0.49828 0.50391 0.50870 0.51352 0.52230 Beta virt. eigenvalues -- 0.52665 0.53307 0.53791 0.53836 0.54198 Beta virt. eigenvalues -- 0.54681 0.55245 0.55608 0.56868 0.57189 Beta virt. eigenvalues -- 0.57278 0.57902 0.58885 0.59914 0.60337 Beta virt. eigenvalues -- 0.61255 0.61605 0.61779 0.62923 0.64256 Beta virt. eigenvalues -- 0.65448 0.65875 0.66623 0.67421 0.68035 Beta virt. eigenvalues -- 0.68955 0.69362 0.70586 0.71598 0.72256 Beta virt. eigenvalues -- 0.73239 0.73728 0.75203 0.75621 0.76019 Beta virt. eigenvalues -- 0.76663 0.77201 0.77597 0.78328 0.79179 Beta virt. eigenvalues -- 0.79942 0.80939 0.81470 0.81551 0.82639 Beta virt. eigenvalues -- 0.83705 0.83891 0.84426 0.84980 0.85738 Beta virt. eigenvalues -- 0.86122 0.86393 0.87407 0.87907 0.88826 Beta virt. eigenvalues -- 0.89568 0.90365 0.90833 0.91654 0.92435 Beta virt. eigenvalues -- 0.92549 0.92790 0.93194 0.94714 0.95076 Beta virt. eigenvalues -- 0.95839 0.96125 0.97239 0.97692 0.98181 Beta virt. eigenvalues -- 0.99084 0.99212 0.99497 1.00256 1.00598 Beta virt. eigenvalues -- 1.01364 1.01629 1.02399 1.03528 1.03733 Beta virt. eigenvalues -- 1.04664 1.05493 1.05987 1.06339 1.07309 Beta virt. eigenvalues -- 1.08364 1.08603 1.09051 1.09654 1.10286 Beta virt. eigenvalues -- 1.10593 1.11075 1.12277 1.12516 1.13880 Beta virt. eigenvalues -- 1.15023 1.15602 1.15759 1.16770 1.17003 Beta virt. eigenvalues -- 1.18325 1.18489 1.19899 1.20551 1.20891 Beta virt. eigenvalues -- 1.21168 1.22706 1.23363 1.23893 1.24562 Beta virt. eigenvalues -- 1.25175 1.25936 1.26097 1.27600 1.28681 Beta virt. eigenvalues -- 1.29803 1.30124 1.30719 1.31517 1.32254 Beta virt. eigenvalues -- 1.32595 1.33872 1.34807 1.35740 1.36465 Beta virt. eigenvalues -- 1.37001 1.37375 1.39046 1.39665 1.41114 Beta virt. eigenvalues -- 1.41732 1.41936 1.42697 1.43664 1.44386 Beta virt. eigenvalues -- 1.45175 1.45571 1.46090 1.47679 1.47916 Beta virt. eigenvalues -- 1.49297 1.50028 1.50682 1.51350 1.52419 Beta virt. eigenvalues -- 1.53369 1.54596 1.55149 1.56230 1.56287 Beta virt. eigenvalues -- 1.56779 1.57383 1.57823 1.58333 1.58689 Beta virt. eigenvalues -- 1.59332 1.60540 1.61224 1.61718 1.62729 Beta virt. eigenvalues -- 1.63446 1.63679 1.64603 1.65391 1.67724 Beta virt. eigenvalues -- 1.69041 1.69435 1.69725 1.70285 1.71204 Beta virt. eigenvalues -- 1.71914 1.73403 1.73985 1.74838 1.75933 Beta virt. eigenvalues -- 1.76614 1.77525 1.78323 1.79242 1.79998 Beta virt. eigenvalues -- 1.80504 1.80911 1.83248 1.83523 1.84489 Beta virt. eigenvalues -- 1.85515 1.86092 1.86624 1.88346 1.89060 Beta virt. eigenvalues -- 1.89527 1.90819 1.90956 1.92517 1.93691 Beta virt. eigenvalues -- 1.95382 1.96213 1.98250 1.98895 1.99167 Beta virt. eigenvalues -- 2.00311 2.01011 2.02248 2.02702 2.04821 Beta virt. eigenvalues -- 2.05305 2.05811 2.06396 2.07443 2.09712 Beta virt. eigenvalues -- 2.10322 2.11134 2.11685 2.12092 2.13943 Beta virt. eigenvalues -- 2.15422 2.16540 2.17344 2.17932 2.18565 Beta virt. eigenvalues -- 2.19746 2.19960 2.21316 2.22487 2.22881 Beta virt. eigenvalues -- 2.25921 2.26574 2.28477 2.28888 2.29375 Beta virt. eigenvalues -- 2.30927 2.32152 2.34512 2.35466 2.35718 Beta virt. eigenvalues -- 2.36943 2.39728 2.41879 2.42626 2.43803 Beta virt. eigenvalues -- 2.45513 2.46817 2.48233 2.50083 2.51183 Beta virt. eigenvalues -- 2.53768 2.54484 2.55141 2.57181 2.59035 Beta virt. eigenvalues -- 2.60646 2.62013 2.63766 2.65135 2.65947 Beta virt. eigenvalues -- 2.68107 2.69784 2.71966 2.73402 2.74130 Beta virt. eigenvalues -- 2.77452 2.78187 2.78583 2.79986 2.81066 Beta virt. eigenvalues -- 2.83491 2.84167 2.86204 2.88329 2.89455 Beta virt. eigenvalues -- 2.90779 2.92747 2.95391 2.98015 2.99620 Beta virt. eigenvalues -- 3.01253 3.02152 3.04430 3.05692 3.07669 Beta virt. eigenvalues -- 3.09847 3.13021 3.14812 3.15805 3.17230 Beta virt. eigenvalues -- 3.20270 3.20588 3.21391 3.23771 3.24524 Beta virt. eigenvalues -- 3.24965 3.27329 3.28630 3.29983 3.31606 Beta virt. eigenvalues -- 3.32918 3.33760 3.35702 3.37801 3.40049 Beta virt. eigenvalues -- 3.40427 3.42727 3.43746 3.45724 3.47512 Beta virt. eigenvalues -- 3.47945 3.49525 3.49785 3.51417 3.51945 Beta virt. eigenvalues -- 3.53333 3.54170 3.55490 3.57736 3.59376 Beta virt. eigenvalues -- 3.59624 3.60383 3.62081 3.62382 3.63876 Beta virt. eigenvalues -- 3.67202 3.67583 3.69346 3.70801 3.72753 Beta virt. eigenvalues -- 3.73086 3.74101 3.75570 3.76857 3.77273 Beta virt. eigenvalues -- 3.78169 3.79080 3.80053 3.83292 3.84235 Beta virt. eigenvalues -- 3.85989 3.86930 3.88102 3.89826 3.92240 Beta virt. eigenvalues -- 3.92789 3.95161 3.96742 3.97012 3.97832 Beta virt. eigenvalues -- 3.99728 4.00113 4.01142 4.04128 4.05886 Beta virt. eigenvalues -- 4.06602 4.07703 4.09030 4.09942 4.10990 Beta virt. eigenvalues -- 4.12380 4.13600 4.15087 4.15763 4.18110 Beta virt. eigenvalues -- 4.18796 4.20053 4.21427 4.22378 4.22990 Beta virt. eigenvalues -- 4.25122 4.26764 4.28091 4.29076 4.31632 Beta virt. eigenvalues -- 4.32209 4.34654 4.36735 4.37512 4.39296 Beta virt. eigenvalues -- 4.40527 4.42130 4.42754 4.45682 4.47052 Beta virt. eigenvalues -- 4.47135 4.49417 4.50422 4.53327 4.54052 Beta virt. eigenvalues -- 4.54681 4.55097 4.58581 4.59167 4.60704 Beta virt. eigenvalues -- 4.61311 4.62937 4.64159 4.64656 4.65203 Beta virt. eigenvalues -- 4.68289 4.69471 4.70595 4.73015 4.74716 Beta virt. eigenvalues -- 4.75603 4.77913 4.78905 4.81088 4.83635 Beta virt. eigenvalues -- 4.84902 4.87163 4.88755 4.91191 4.93018 Beta virt. eigenvalues -- 4.94528 4.95548 4.96771 4.98090 4.99465 Beta virt. eigenvalues -- 5.02354 5.02900 5.04562 5.04653 5.07470 Beta virt. eigenvalues -- 5.09822 5.10753 5.12369 5.14191 5.14936 Beta virt. eigenvalues -- 5.16479 5.18662 5.19908 5.21473 5.22422 Beta virt. eigenvalues -- 5.23086 5.25794 5.26811 5.27521 5.29552 Beta virt. eigenvalues -- 5.32105 5.33117 5.34922 5.36402 5.40110 Beta virt. eigenvalues -- 5.42749 5.44440 5.47670 5.48547 5.50280 Beta virt. eigenvalues -- 5.52002 5.57562 5.61273 5.61729 5.65967 Beta virt. eigenvalues -- 5.68991 5.73110 5.73527 5.79995 5.82791 Beta virt. eigenvalues -- 5.84852 5.89305 5.93991 5.95828 5.96029 Beta virt. eigenvalues -- 5.97585 5.99832 6.01992 6.02882 6.11638 Beta virt. eigenvalues -- 6.14385 6.18175 6.29341 6.30754 6.35096 Beta virt. eigenvalues -- 6.38370 6.42908 6.43100 6.48261 6.49404 Beta virt. eigenvalues -- 6.50366 6.53446 6.53720 6.55187 6.56352 Beta virt. eigenvalues -- 6.57299 6.58674 6.63557 6.64308 6.72343 Beta virt. eigenvalues -- 6.73801 6.76413 6.78052 6.82155 6.84468 Beta virt. eigenvalues -- 6.90574 6.91560 6.95059 6.96649 6.97342 Beta virt. eigenvalues -- 6.99524 7.01735 7.02736 7.03692 7.05648 Beta virt. eigenvalues -- 7.07483 7.09191 7.10281 7.14941 7.17104 Beta virt. eigenvalues -- 7.21651 7.30397 7.33077 7.37016 7.42774 Beta virt. eigenvalues -- 7.45010 7.45726 7.60867 7.65405 7.74894 Beta virt. eigenvalues -- 7.77543 7.81656 7.83099 8.20654 8.25072 Beta virt. eigenvalues -- 8.37829 8.41261 15.16191 15.34728 15.43846 Beta virt. eigenvalues -- 15.83936 16.55304 17.05791 17.86587 18.20466 Beta virt. eigenvalues -- 19.47923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395465 0.322791 -0.010482 -0.026953 0.003245 -0.009891 2 C 0.322791 6.149464 0.415716 0.462856 -0.216633 -0.093549 3 H -0.010482 0.415716 0.393709 0.005182 -0.010911 -0.002982 4 H -0.026953 0.462856 0.005182 0.416544 -0.023157 -0.023046 5 C 0.003245 -0.216633 -0.010911 -0.023157 5.737701 0.271898 6 H -0.009891 -0.093549 -0.002982 -0.023046 0.271898 0.600609 7 C 0.005139 0.013398 -0.043187 -0.025020 -0.001621 -0.032312 8 H 0.009799 0.017080 0.002958 -0.001777 -0.057538 -0.049990 9 C -0.006570 -0.031895 -0.023860 0.001206 -0.031561 -0.002822 10 H 0.014162 -0.047410 -0.001756 -0.005073 0.013238 -0.014896 11 C -0.000610 -0.008107 0.001096 -0.001023 -0.036039 0.000934 12 H -0.001078 0.001566 0.000148 0.000219 0.002806 0.000575 13 H -0.000153 -0.000095 0.000272 0.000014 -0.002496 0.000385 14 H 0.000180 0.001050 0.000287 -0.000174 -0.001447 0.000073 15 O -0.001139 0.035789 -0.000312 0.017735 0.002878 -0.130845 16 O 0.001012 -0.018169 -0.003128 -0.004016 -0.041347 -0.017235 17 H 0.000151 0.004656 0.000638 -0.000628 0.004069 0.010211 18 O -0.000092 0.021079 0.015897 0.004150 0.068441 0.003904 19 O -0.000006 -0.018498 -0.002498 -0.001092 -0.025143 0.000416 20 H 0.000185 0.019064 0.003822 0.000864 -0.026090 0.001637 7 8 9 10 11 12 1 H 0.005139 0.009799 -0.006570 0.014162 -0.000610 -0.001078 2 C 0.013398 0.017080 -0.031895 -0.047410 -0.008107 0.001566 3 H -0.043187 0.002958 -0.023860 -0.001756 0.001096 0.000148 4 H -0.025020 -0.001777 0.001206 -0.005073 -0.001023 0.000219 5 C -0.001621 -0.057538 -0.031561 0.013238 -0.036039 0.002806 6 H -0.032312 -0.049990 -0.002822 -0.014896 0.000934 0.000575 7 C 5.736669 0.481123 -0.911506 -0.017460 0.045987 -0.033941 8 H 0.481123 0.849241 -0.480874 0.025373 0.022069 -0.011472 9 C -0.911506 -0.480874 8.292011 0.058380 -0.128734 0.035024 10 H -0.017460 0.025373 0.058380 0.740277 -0.082807 -0.033234 11 C 0.045987 0.022069 -0.128734 -0.082807 6.005179 0.392161 12 H -0.033941 -0.011472 0.035024 -0.033234 0.392161 0.381888 13 H -0.022367 -0.011829 0.029692 -0.001639 0.386257 -0.008994 14 H 0.007401 -0.006413 -0.017211 -0.014426 0.395384 0.009300 15 O -0.028549 0.013697 0.000874 0.003695 0.001992 -0.000534 16 O 0.029432 -0.025058 -0.002316 -0.003287 -0.000216 0.000407 17 H 0.006767 -0.013223 -0.003888 -0.001251 0.000341 0.000198 18 O -0.093761 -0.127519 0.006604 0.006895 -0.003678 0.002402 19 O -0.062304 0.023794 0.004467 -0.000259 0.001414 -0.000509 20 H -0.023991 -0.001894 0.009720 -0.000786 -0.001775 0.000112 13 14 15 16 17 18 1 H -0.000153 0.000180 -0.001139 0.001012 0.000151 -0.000092 2 C -0.000095 0.001050 0.035789 -0.018169 0.004656 0.021079 3 H 0.000272 0.000287 -0.000312 -0.003128 0.000638 0.015897 4 H 0.000014 -0.000174 0.017735 -0.004016 -0.000628 0.004150 5 C -0.002496 -0.001447 0.002878 -0.041347 0.004069 0.068441 6 H 0.000385 0.000073 -0.130845 -0.017235 0.010211 0.003904 7 C -0.022367 0.007401 -0.028549 0.029432 0.006767 -0.093761 8 H -0.011829 -0.006413 0.013697 -0.025058 -0.013223 -0.127519 9 C 0.029692 -0.017211 0.000874 -0.002316 -0.003888 0.006604 10 H -0.001639 -0.014426 0.003695 -0.003287 -0.001251 0.006895 11 C 0.386257 0.395384 0.001992 -0.000216 0.000341 -0.003678 12 H -0.008994 0.009300 -0.000534 0.000407 0.000198 0.002402 13 H 0.355606 0.007957 -0.000125 0.000618 0.000370 0.009055 14 H 0.007957 0.344444 0.000103 0.000183 0.000009 0.007291 15 O -0.000125 0.000103 8.778133 -0.222284 0.027580 -0.014856 16 O 0.000618 0.000183 -0.222284 8.552545 0.163941 0.000902 17 H 0.000370 0.000009 0.027580 0.163941 0.543004 -0.003215 18 O 0.009055 0.007291 -0.014856 0.000902 -0.003215 8.777529 19 O -0.000563 -0.002946 -0.010026 -0.008761 0.006788 -0.238469 20 H -0.000759 -0.000375 0.007913 0.003562 -0.002419 0.037711 19 20 1 H -0.000006 0.000185 2 C -0.018498 0.019064 3 H -0.002498 0.003822 4 H -0.001092 0.000864 5 C -0.025143 -0.026090 6 H 0.000416 0.001637 7 C -0.062304 -0.023991 8 H 0.023794 -0.001894 9 C 0.004467 0.009720 10 H -0.000259 -0.000786 11 C 0.001414 -0.001775 12 H -0.000509 0.000112 13 H -0.000563 -0.000759 14 H -0.002946 -0.000375 15 O -0.010026 0.007913 16 O -0.008761 0.003562 17 H 0.006788 -0.002419 18 O -0.238469 0.037711 19 O 8.545486 0.179979 20 H 0.179979 0.562613 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002710 0.006527 0.001453 -0.000690 -0.000956 -0.002064 2 C 0.006527 0.032446 0.002008 -0.004311 -0.007314 -0.009113 3 H 0.001453 0.002008 -0.004887 0.000977 0.000913 -0.002054 4 H -0.000690 -0.004311 0.000977 -0.000138 -0.000057 0.001627 5 C -0.000956 -0.007314 0.000913 -0.000057 0.024417 0.000347 6 H -0.002064 -0.009113 -0.002054 0.001627 0.000347 -0.003027 7 C -0.006993 -0.014601 -0.005131 0.002044 -0.004200 0.009784 8 H -0.000757 -0.003055 -0.000872 0.000361 -0.007451 0.000300 9 C -0.000790 -0.007057 0.002993 0.000705 0.005595 0.005491 10 H -0.003826 -0.003967 -0.000831 0.000148 0.001142 0.002953 11 C 0.000614 0.000383 -0.000297 -0.000091 -0.001164 -0.000845 12 H -0.000053 -0.000074 -0.000019 0.000005 -0.000125 -0.000001 13 H 0.000149 0.000173 0.000093 -0.000041 0.000098 -0.000162 14 H 0.000405 0.000315 0.000104 -0.000040 -0.000507 -0.000134 15 O -0.000312 0.001389 0.000450 0.000134 -0.000297 0.000543 16 O 0.000253 0.001355 0.000261 -0.000082 0.000402 -0.000672 17 H 0.000037 -0.000129 0.000040 -0.000073 -0.000116 0.000122 18 O 0.000789 0.005428 0.000343 0.000134 0.010356 -0.001446 19 O -0.000309 -0.002397 -0.000240 0.000002 -0.002883 0.000495 20 H -0.000048 -0.000273 -0.000001 0.000006 0.000824 0.000024 7 8 9 10 11 12 1 H -0.006993 -0.000757 -0.000790 -0.003826 0.000614 -0.000053 2 C -0.014601 -0.003055 -0.007057 -0.003967 0.000383 -0.000074 3 H -0.005131 -0.000872 0.002993 -0.000831 -0.000297 -0.000019 4 H 0.002044 0.000361 0.000705 0.000148 -0.000091 0.000005 5 C -0.004200 -0.007451 0.005595 0.001142 -0.001164 -0.000125 6 H 0.009784 0.000300 0.005491 0.002953 -0.000845 -0.000001 7 C 0.002037 0.047223 -0.050445 0.029032 0.000737 -0.000535 8 H 0.047223 0.066380 -0.042323 0.003245 -0.001289 -0.000856 9 C -0.050445 -0.042323 1.269518 -0.060331 -0.064218 0.008270 10 H 0.029032 0.003245 -0.060331 -0.075079 -0.003104 0.000234 11 C 0.000737 -0.001289 -0.064218 -0.003104 -0.027698 0.003838 12 H -0.000535 -0.000856 0.008270 0.000234 0.003838 0.006316 13 H -0.000681 0.000679 -0.010721 -0.001995 0.010526 0.002412 14 H 0.003467 -0.000021 -0.021589 -0.001098 0.022474 -0.002335 15 O -0.001435 -0.001108 -0.000137 -0.000641 0.000304 0.000023 16 O -0.004032 -0.004031 0.002832 -0.000315 -0.000180 -0.000002 17 H 0.000831 0.000839 -0.000850 -0.000047 0.000163 0.000003 18 O -0.040982 -0.022018 0.007161 -0.002479 0.002514 0.000006 19 O 0.013357 0.006072 -0.004072 0.001195 0.000503 -0.000064 20 H -0.000536 -0.000234 0.000018 0.000117 -0.000024 -0.000001 13 14 15 16 17 18 1 H 0.000149 0.000405 -0.000312 0.000253 0.000037 0.000789 2 C 0.000173 0.000315 0.001389 0.001355 -0.000129 0.005428 3 H 0.000093 0.000104 0.000450 0.000261 0.000040 0.000343 4 H -0.000041 -0.000040 0.000134 -0.000082 -0.000073 0.000134 5 C 0.000098 -0.000507 -0.000297 0.000402 -0.000116 0.010356 6 H -0.000162 -0.000134 0.000543 -0.000672 0.000122 -0.001446 7 C -0.000681 0.003467 -0.001435 -0.004032 0.000831 -0.040982 8 H 0.000679 -0.000021 -0.001108 -0.004031 0.000839 -0.022018 9 C -0.010721 -0.021589 -0.000137 0.002832 -0.000850 0.007161 10 H -0.001995 -0.001098 -0.000641 -0.000315 -0.000047 -0.002479 11 C 0.010526 0.022474 0.000304 -0.000180 0.000163 0.002514 12 H 0.002412 -0.002335 0.000023 -0.000002 0.000003 0.000006 13 H 0.000865 0.001042 -0.000005 0.000059 -0.000007 0.001016 14 H 0.001042 0.038734 0.000030 0.000018 0.000030 -0.000275 15 O -0.000005 0.000030 0.000027 0.000256 -0.000076 0.000421 16 O 0.000059 0.000018 0.000256 0.002970 0.000103 0.001499 17 H -0.000007 0.000030 -0.000076 0.000103 -0.000633 -0.000478 18 O 0.001016 -0.000275 0.000421 0.001499 -0.000478 0.071200 19 O -0.000361 -0.000365 -0.000204 -0.000714 0.000172 -0.007194 20 H -0.000005 -0.000044 -0.000035 0.000012 0.000060 0.000434 19 20 1 H -0.000309 -0.000048 2 C -0.002397 -0.000273 3 H -0.000240 -0.000001 4 H 0.000002 0.000006 5 C -0.002883 0.000824 6 H 0.000495 0.000024 7 C 0.013357 -0.000536 8 H 0.006072 -0.000234 9 C -0.004072 0.000018 10 H 0.001195 0.000117 11 C 0.000503 -0.000024 12 H -0.000064 -0.000001 13 H -0.000361 -0.000005 14 H -0.000365 -0.000044 15 O -0.000204 -0.000035 16 O -0.000714 0.000012 17 H 0.000172 0.000060 18 O -0.007194 0.000434 19 O 0.011798 0.000289 20 H 0.000289 -0.000348 Mulliken charges and spin densities: 1 2 1 H 0.304847 -0.003862 2 C -1.030151 -0.002267 3 H 0.259392 -0.004697 4 H 0.203190 0.000620 5 C 0.369705 0.019024 6 H 0.486926 0.002168 7 C 0.970102 -0.021058 8 H 0.342449 0.041085 9 C -0.796741 1.040050 10 H 0.362264 -0.115650 11 C -0.989825 -0.056852 12 H 0.262956 0.017040 13 H 0.258793 0.003135 14 H 0.269331 0.040212 15 O -0.481719 -0.000672 16 O -0.406784 -0.000008 17 H 0.255900 -0.000011 18 O -0.480269 0.026429 19 O -0.391272 0.015079 20 H 0.230905 0.000234 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262722 -0.010207 5 C 0.856631 0.021192 7 C 1.312551 0.020027 9 C -0.434478 0.924400 11 C -0.198744 0.003535 15 O -0.481719 -0.000672 16 O -0.150884 -0.000019 18 O -0.480269 0.026429 19 O -0.160367 0.015314 Electronic spatial extent (au): = 1328.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4821 Y= 1.2221 Z= -0.0839 Tot= 1.9228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9562 YY= -52.9136 ZZ= -55.7468 XY= 2.9780 XZ= -4.8395 YZ= 1.5010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7507 YY= 2.2919 ZZ= -0.5413 XY= 2.9780 XZ= -4.8395 YZ= 1.5010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3961 YYY= -3.7353 ZZZ= 7.3036 XYY= -12.1715 XXY= -7.2578 XXZ= 7.3793 XZZ= -6.3852 YZZ= -5.4975 YYZ= -4.6575 XYZ= 2.3637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -985.9181 YYYY= -470.4334 ZZZZ= -254.6794 XXXY= 13.3176 XXXZ= -12.8907 YYYX= 15.1533 YYYZ= 5.2712 ZZZX= 1.2575 ZZZY= -7.6361 XXYY= -220.2393 XXZZ= -208.0213 YYZZ= -116.6024 XXYZ= -8.2148 YYXZ= 1.0321 ZZXY= 4.9962 N-N= 5.116199378639D+02 E-N=-2.190362105564D+03 KE= 4.949949261541D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00038 1.69164 0.60362 0.56427 2 C(13) 0.00152 1.71225 0.61097 0.57115 3 H(1) 0.00002 0.09036 0.03224 0.03014 4 H(1) 0.00023 1.01371 0.36172 0.33814 5 C(13) -0.00022 -0.24927 -0.08895 -0.08315 6 H(1) 0.00058 2.57320 0.91818 0.85833 7 C(13) -0.02228 -25.04502 -8.93668 -8.35412 8 H(1) 0.01808 80.81663 28.83738 26.95753 9 C(13) 0.02843 31.95659 11.40291 10.65957 10 H(1) -0.01350 -60.36306 -21.53904 -20.13495 11 C(13) -0.02621 -29.46274 -10.51304 -9.82771 12 H(1) 0.00644 28.76635 10.26455 9.59542 13 H(1) 0.00918 41.03618 14.64273 13.68820 14 H(1) 0.02897 129.47236 46.19896 43.18733 15 O(17) 0.00052 -0.31778 -0.11339 -0.10600 16 O(17) 0.00055 -0.33197 -0.11845 -0.11073 17 H(1) -0.00004 -0.16531 -0.05899 -0.05514 18 O(17) 0.08620 -52.25430 -18.64563 -17.43016 19 O(17) -0.00185 1.12449 0.40125 0.37509 20 H(1) -0.00013 -0.58203 -0.20768 -0.19414 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000851 0.002590 -0.003441 2 Atom 0.006472 -0.002931 -0.003540 3 Atom 0.002123 -0.002807 0.000684 4 Atom 0.001980 -0.000586 -0.001394 5 Atom 0.013590 -0.008579 -0.005011 6 Atom 0.008678 -0.004398 -0.004280 7 Atom 0.006463 0.009243 -0.015706 8 Atom 0.004422 -0.000133 -0.004289 9 Atom -0.543197 -0.540586 1.083783 10 Atom -0.073464 0.070860 0.002605 11 Atom -0.000128 -0.011346 0.011474 12 Atom 0.015034 -0.007410 -0.007624 13 Atom -0.000771 0.008955 -0.008184 14 Atom 0.006133 -0.004647 -0.001486 15 Atom -0.004100 0.003710 0.000391 16 Atom 0.011407 -0.005254 -0.006153 17 Atom 0.002965 -0.000642 -0.002323 18 Atom -0.076301 -0.044903 0.121204 19 Atom -0.001384 0.026737 -0.025354 20 Atom 0.002089 -0.000347 -0.001742 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006912 -0.003859 0.004594 2 Atom -0.003380 -0.003263 0.001896 3 Atom -0.001731 -0.004925 0.001340 4 Atom -0.002378 -0.001484 0.000981 5 Atom -0.005258 0.002216 -0.002773 6 Atom -0.005165 0.002507 -0.001623 7 Atom 0.011387 -0.000515 -0.002539 8 Atom 0.013815 0.003598 0.003603 9 Atom 0.010735 0.133383 0.129524 10 Atom 0.007461 0.007035 -0.006776 11 Atom -0.011890 0.000572 0.000358 12 Atom -0.002308 -0.005211 0.001703 13 Atom -0.010004 -0.003203 0.002956 14 Atom -0.009923 0.009130 -0.005212 15 Atom 0.001282 -0.000974 -0.004355 16 Atom -0.001293 0.000906 0.000251 17 Atom 0.002402 0.000738 -0.000170 18 Atom 0.000039 0.018156 -0.040943 19 Atom 0.036623 -0.009362 -0.009792 20 Atom 0.001979 -0.003385 -0.000535 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -3.166 -1.130 -1.056 0.1025 -0.4063 0.9080 1 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 0.7863 0.5922 0.1762 Bcc 0.0112 5.951 2.123 1.985 -0.6093 0.6958 0.3802 Baa -0.0052 -0.694 -0.248 -0.231 0.0489 -0.6015 0.7974 2 C(13) Bbb -0.0035 -0.471 -0.168 -0.157 0.4223 0.7359 0.5292 Bcc 0.0087 1.164 0.416 0.388 0.9051 -0.3109 -0.2900 Baa -0.0036 -1.929 -0.688 -0.644 0.6697 0.3353 0.6626 3 H(1) Bbb -0.0033 -1.738 -0.620 -0.580 -0.0673 0.9160 -0.3955 Bcc 0.0069 3.668 1.309 1.223 0.7395 -0.2203 -0.6360 Baa -0.0021 -1.105 -0.394 -0.369 0.2176 0.7559 -0.6174 4 H(1) Bbb -0.0019 -1.021 -0.364 -0.341 0.5398 0.4338 0.7214 Bcc 0.0040 2.127 0.759 0.709 0.8132 -0.4903 -0.3137 Baa -0.0107 -1.433 -0.511 -0.478 0.1623 0.9100 0.3816 5 C(13) Bbb -0.0045 -0.601 -0.214 -0.200 -0.2126 -0.3454 0.9141 Bcc 0.0152 2.034 0.726 0.679 0.9636 -0.2295 0.1374 Baa -0.0065 -3.461 -1.235 -1.154 0.2406 0.8921 0.3825 6 H(1) Bbb -0.0045 -2.420 -0.864 -0.807 -0.2925 -0.3092 0.9049 Bcc 0.0110 5.881 2.099 1.962 0.9255 -0.3296 0.1866 Baa -0.0160 -2.145 -0.765 -0.715 -0.0362 0.1162 0.9926 7 C(13) Bbb -0.0035 -0.467 -0.167 -0.156 0.7514 -0.6516 0.1037 Bcc 0.0195 2.612 0.932 0.871 0.6589 0.7496 -0.0637 Baa -0.0119 -6.340 -2.262 -2.115 -0.6371 0.7682 -0.0627 8 H(1) Bbb -0.0055 -2.910 -1.038 -0.971 -0.2152 -0.0992 0.9715 Bcc 0.0173 9.250 3.301 3.085 0.7401 0.6324 0.2285 Baa -0.5541 -74.351 -26.530 -24.801 0.9954 -0.0574 -0.0765 9 C(13) Bbb -0.5508 -73.918 -26.376 -24.656 0.0510 0.9952 -0.0830 Bcc 1.1049 148.269 52.906 49.457 0.0809 0.0787 0.9936 Baa -0.0746 -39.780 -14.194 -13.269 0.9939 -0.0554 -0.0955 10 H(1) Bbb 0.0027 1.449 0.517 0.483 0.1001 0.0876 0.9911 Bcc 0.0718 38.331 13.677 12.786 0.0466 0.9946 -0.0926 Baa -0.0189 -2.536 -0.905 -0.846 0.5355 0.8443 -0.0200 11 C(13) Bbb 0.0074 0.992 0.354 0.331 0.8416 -0.5355 -0.0708 Bcc 0.0115 1.544 0.551 0.515 0.0705 -0.0210 0.9973 Baa -0.0095 -5.075 -1.811 -1.693 0.1266 -0.5368 0.8342 12 H(1) Bbb -0.0070 -3.709 -1.324 -1.237 0.2079 0.8366 0.5068 Bcc 0.0165 8.784 3.134 2.930 0.9699 -0.1093 -0.2176 Baa -0.0094 -5.040 -1.798 -1.681 0.4402 0.0959 0.8928 13 H(1) Bbb -0.0065 -3.470 -1.238 -1.158 0.7249 0.5487 -0.4164 Bcc 0.0159 8.510 3.037 2.839 -0.5298 0.8305 0.1720 Baa -0.0106 -5.633 -2.010 -1.879 0.5286 0.8477 -0.0449 14 H(1) Bbb -0.0072 -3.850 -1.374 -1.284 -0.3861 0.2872 0.8766 Bcc 0.0178 9.483 3.384 3.163 0.7560 -0.4460 0.4791 Baa -0.0043 0.314 0.112 0.105 0.9887 -0.0943 0.1169 15 O(17) Bbb -0.0026 0.189 0.067 0.063 -0.0422 0.5729 0.8185 Bcc 0.0069 -0.503 -0.179 -0.168 0.1441 0.8142 -0.5624 Baa -0.0063 0.456 0.163 0.152 -0.0714 -0.3139 0.9468 16 O(17) Bbb -0.0052 0.380 0.135 0.127 0.0562 0.9464 0.3180 Bcc 0.0116 -0.836 -0.298 -0.279 0.9959 -0.0759 0.0499 Baa -0.0027 -1.418 -0.506 -0.473 -0.2924 0.4207 0.8588 17 H(1) Bbb -0.0016 -0.832 -0.297 -0.278 -0.3392 0.7940 -0.5045 Bcc 0.0042 2.250 0.803 0.751 0.8941 0.4389 0.0894 Baa -0.0785 5.681 2.027 1.895 0.9820 -0.1465 -0.1193 18 O(17) Bbb -0.0537 3.888 1.387 1.297 0.1689 0.9634 0.2079 Bcc 0.1322 -9.569 -3.415 -3.192 0.0845 -0.2244 0.9708 Baa -0.0293 2.119 0.756 0.707 0.5811 -0.2442 0.7763 19 O(17) Bbb -0.0249 1.800 0.642 0.600 -0.5884 0.5329 0.6081 Bcc 0.0542 -3.919 -1.398 -1.307 0.5622 0.8102 -0.1660 Baa -0.0038 -2.034 -0.726 -0.678 0.5337 -0.1772 0.8269 20 H(1) Bbb -0.0010 -0.540 -0.193 -0.180 -0.2173 0.9162 0.3366 Bcc 0.0048 2.574 0.919 0.859 0.8173 0.3593 -0.4505 --------------------------------------------------------------------------------- 1\1\GINC-NODE119\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.2314075 024,2.5659567457,0.8187031888\C,-0.6403624682,1.9181397679,0.883779391 9\H,-0.5990747131,1.3856962008,1.8328247448\H,-1.5334566166,2.53936103 64,0.8639548528\C,-0.6651144506,0.9424860245,-0.2768375147\H,-0.660928 1645,1.4758511368,-1.232892467\C,0.5081306156,-0.0436165862,-0.2829946 873\H,0.3735694542,-0.7527896997,-1.1089128539\C,1.8288978074,0.614190 1474,-0.4259925773\H,1.8790228484,1.6909427168,-0.5036947012\C,3.07776 91988,-0.1834314911,-0.4205027806\H,3.8798910433,0.3273448239,-0.95248 23824\H,2.9224733085,-1.1651189116,-0.8730537368\H,3.4290438762,-0.369 0996072,0.600890423\O,-1.9148774447,0.2694393042,-0.1400428913\O,-2.12 2576927,-0.5749664733,-1.2629863469\H,-1.7513693779,-1.4112279737,-0.9 486975991\O,0.5575131708,-0.8257095422,0.921329085\O,-0.4238465777,-1. 8607200629,0.8455449479\H,-1.1702690852,-1.4483095566,1.2969319043\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8384827\S2=0.754845\S2-1=0.\S 2A=0.750018\RMSD=9.463e-09\RMSF=6.931e-06\Dipole=0.5885765,0.4742933,- 0.0301946\Quadrupole=-1.1423619,1.6885522,-0.5461903,2.1783845,-3.6272 223,1.1591162\PG=C01 [X(C5H11O4)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 4 days 19 hours 10 minutes 25.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 11:56:05 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2314075024,2.5659567457,0.8187031888 C,0,-0.6403624682,1.9181397679,0.8837793919 H,0,-0.5990747131,1.3856962008,1.8328247448 H,0,-1.5334566166,2.5393610364,0.8639548528 C,0,-0.6651144506,0.9424860245,-0.2768375147 H,0,-0.6609281645,1.4758511368,-1.232892467 C,0,0.5081306156,-0.0436165862,-0.2829946873 H,0,0.3735694542,-0.7527896997,-1.1089128539 C,0,1.8288978074,0.6141901474,-0.4259925773 H,0,1.8790228484,1.6909427168,-0.5036947012 C,0,3.0777691988,-0.1834314911,-0.4205027806 H,0,3.8798910433,0.3273448239,-0.9524823824 H,0,2.9224733085,-1.1651189116,-0.8730537368 H,0,3.4290438762,-0.3690996072,0.600890423 O,0,-1.9148774447,0.2694393042,-0.1400428913 O,0,-2.122576927,-0.5749664733,-1.2629863469 H,0,-1.7513693779,-1.4112279737,-0.9486975991 O,0,0.5575131708,-0.8257095422,0.921329085 O,0,-0.4238465777,-1.8607200629,0.8455449479 H,0,-1.1702690852,-1.4483095566,1.2969319043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5326 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.426 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4824 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4368 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0807 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4819 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0921 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.096 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4203 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9674 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4283 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2311 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4585 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5098 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0351 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6742 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8763 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7852 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8624 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.155 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.8801 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.4852 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.5677 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9715 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.3857 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.9106 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.878 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.4641 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.9636 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 119.3648 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.7749 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.8321 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4862 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.2519 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.3932 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8894 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.3659 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 106.23 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.4461 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.593 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.0472 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.3599 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.5617 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.2413 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -174.0157 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.441 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.638 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 66.105 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.0881 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.1089 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -54.3659 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.0102 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -62.5623 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 58.5394 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.5929 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 60.8347 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -178.0637 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) 58.4689 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 179.8964 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) -59.0019 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 173.6039 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 55.5565 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -63.145 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 0.5249 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 178.5925 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 122.0049 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -59.9276 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -123.3209 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 54.7467 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 78.0693 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -40.8945 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -157.1825 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 154.8282 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) 33.0658 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -85.2572 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -27.1132 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -148.8757 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 92.8014 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 92.2313 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -94.2447 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 0.231408 2.565957 0.818703 2 6 0 -0.640362 1.918140 0.883779 3 1 0 -0.599075 1.385696 1.832825 4 1 0 -1.533457 2.539361 0.863955 5 6 0 -0.665114 0.942486 -0.276838 6 1 0 -0.660928 1.475851 -1.232892 7 6 0 0.508131 -0.043617 -0.282995 8 1 0 0.373569 -0.752790 -1.108913 9 6 0 1.828898 0.614190 -0.425993 10 1 0 1.879023 1.690943 -0.503695 11 6 0 3.077769 -0.183431 -0.420503 12 1 0 3.879891 0.327345 -0.952482 13 1 0 2.922473 -1.165119 -0.873054 14 1 0 3.429044 -0.369100 0.600890 15 8 0 -1.914877 0.269439 -0.140043 16 8 0 -2.122577 -0.574966 -1.262986 17 1 0 -1.751369 -1.411228 -0.948698 18 8 0 0.557513 -0.825710 0.921329 19 8 0 -0.423847 -1.860720 0.845545 20 1 0 -1.170269 -1.448310 1.296932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088065 0.000000 3 H 1.763848 1.088985 0.000000 4 H 1.765644 1.088084 1.772772 0.000000 5 C 2.153977 1.516425 2.156727 2.146028 0.000000 6 H 2.488702 2.162485 3.067666 2.507813 1.094777 7 C 2.846083 2.555169 2.783079 3.486452 1.532625 8 H 3.840572 3.483209 3.764702 4.285699 2.155266 9 C 2.812585 3.084321 3.404780 4.083586 2.519945 10 H 2.286706 2.885135 3.419571 3.772969 2.661632 11 C 4.146871 4.465675 4.588990 5.506980 3.911203 12 H 4.632485 5.131781 5.379515 6.123462 4.635943 13 H 4.901510 5.028593 5.121497 6.049437 4.203363 14 H 4.345903 4.676704 4.563191 5.758017 4.387801 15 O 3.286294 2.321813 2.620987 2.511183 1.426048 16 O 4.442980 3.608482 3.968539 3.817064 2.323650 17 H 4.782584 3.959419 4.109432 4.352051 2.677931 18 O 3.408853 2.994165 2.656847 3.962215 2.461085 19 O 4.474991 3.785251 3.397741 4.537873 3.029178 20 H 4.278754 3.432853 2.940244 4.027517 2.906516 6 7 8 9 10 6 H 0.000000 7 C 2.139576 0.000000 8 H 2.460162 1.096893 0.000000 9 C 2.755500 1.482425 2.110212 0.000000 10 H 2.651291 2.221880 2.933344 1.080716 0.000000 11 C 4.170258 2.577111 2.847942 1.481860 2.226475 12 H 4.692199 3.457542 3.672254 2.136831 2.462577 13 H 4.465979 2.726717 2.592789 2.135816 3.063055 14 H 4.847110 3.069027 3.522296 2.140517 2.804719 15 O 2.054784 2.447327 2.687127 3.770474 4.067750 16 O 2.518566 2.857156 2.507211 4.210559 4.660866 17 H 3.099202 2.723759 2.230376 4.146547 4.795961 18 O 3.379712 1.436838 2.039861 2.346275 3.179720 19 O 3.938124 2.333248 2.383965 3.580062 4.442743 20 H 3.900020 2.699325 2.941985 4.027080 4.732372 11 12 13 14 15 11 C 0.000000 12 H 1.089630 0.000000 13 H 1.092076 1.774938 0.000000 14 H 1.095952 1.761041 1.750078 0.000000 15 O 5.020983 5.851731 5.098551 5.432698 0.000000 16 O 5.282677 6.077845 5.094395 5.859771 1.420268 17 H 5.010694 5.893534 4.680929 5.506717 1.872245 18 O 2.926555 3.984834 2.987983 2.925211 2.904923 19 O 4.083808 5.151960 3.825611 4.138786 2.780672 20 H 4.753454 5.806628 4.641075 4.775233 2.360085 16 17 18 19 20 16 O 0.000000 17 H 0.967422 0.000000 18 O 3.466553 3.028328 0.000000 19 O 2.997457 2.276767 1.428306 0.000000 20 H 2.867542 2.319893 1.874551 0.964873 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 0.212094 2.551688 0.855301 2 6 0 -0.651807 1.893918 0.925282 3 1 0 -0.590071 1.349393 1.866329 4 1 0 -1.551469 2.505905 0.927758 5 6 0 -0.684776 0.933542 -0.247807 6 1 0 -0.701166 1.479560 -1.196560 7 6 0 0.498345 -0.039979 -0.285537 8 1 0 0.358111 -0.739509 -1.118703 9 6 0 1.809832 0.633544 -0.440303 10 1 0 1.847607 1.711701 -0.504309 11 6 0 3.066803 -0.150881 -0.465038 12 1 0 3.855124 0.375329 -1.002576 13 1 0 2.914537 -1.128059 -0.928253 14 1 0 3.436031 -0.346374 0.548156 15 8 0 -1.925212 0.245613 -0.100557 16 8 0 -2.141857 -0.585961 -1.231359 17 1 0 -1.757128 -1.422362 -0.934169 18 8 0 0.574775 -0.837418 0.907255 19 8 0 -0.396919 -1.881612 0.832916 20 1 0 -1.140352 -1.483112 1.301408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1304740 1.1729446 0.9866140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6319415131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6199378639 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p521.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838482671 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78499688D+02 **** Warning!!: The largest beta MO coefficient is 0.85416559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.25D+01 1.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.19D+00 3.25D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-01 6.57D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.76D-03 9.29D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.75D-05 7.28D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.26D-07 8.65D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-08 7.63D-06. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-10 8.40D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-12 7.60D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-14 8.13D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.86D-15 4.69D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.09D-15 5.15D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-15 4.39D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.09D-15 5.21D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.86D-15 9.61D-09. 1 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 8.32D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 492 with 63 vectors. Isotropic polarizability for W= 0.000000 83.87 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 -- -19.32099 -19.32067 -19.31808 -19.31141 -10.35202 Alpha occ. eigenvalues -- -10.35175 -10.31352 -10.28810 -10.28709 -1.24981 Alpha occ. eigenvalues -- -1.23583 -1.03767 -1.01579 -0.89837 -0.85722 Alpha occ. eigenvalues -- -0.79732 -0.71961 -0.67902 -0.64950 -0.63340 Alpha occ. eigenvalues -- -0.60177 -0.56300 -0.55782 -0.54485 -0.53600 Alpha occ. eigenvalues -- -0.50789 -0.50589 -0.48824 -0.47975 -0.46111 Alpha occ. eigenvalues -- -0.44867 -0.44659 -0.39878 -0.39702 -0.38489 Alpha occ. eigenvalues -- -0.35289 -0.29330 Alpha virt. eigenvalues -- 0.02793 0.03469 0.03719 0.03925 0.05219 Alpha virt. eigenvalues -- 0.05459 0.05679 0.06127 0.06537 0.07812 Alpha virt. eigenvalues -- 0.08369 0.09483 0.10052 0.10810 0.11047 Alpha virt. eigenvalues -- 0.11253 0.11832 0.11969 0.12456 0.12591 Alpha virt. eigenvalues -- 0.12850 0.13366 0.13758 0.14782 0.15023 Alpha virt. eigenvalues -- 0.15540 0.15898 0.16040 0.16676 0.17375 Alpha virt. eigenvalues -- 0.18506 0.19067 0.20093 0.20611 0.21189 Alpha virt. eigenvalues -- 0.21525 0.21791 0.22197 0.22416 0.23081 Alpha virt. eigenvalues -- 0.23230 0.23544 0.24283 0.25029 0.25216 Alpha virt. eigenvalues -- 0.25722 0.26167 0.26573 0.27090 0.27385 Alpha virt. eigenvalues -- 0.28307 0.28921 0.29747 0.30003 0.30657 Alpha virt. eigenvalues -- 0.31451 0.31967 0.32127 0.32557 0.32623 Alpha virt. eigenvalues -- 0.32970 0.33789 0.33950 0.35196 0.35801 Alpha virt. eigenvalues -- 0.36310 0.36877 0.37170 0.37794 0.38408 Alpha virt. eigenvalues -- 0.38818 0.39345 0.39387 0.39694 0.40454 Alpha virt. eigenvalues -- 0.41186 0.41405 0.42145 0.42247 0.42440 Alpha virt. eigenvalues -- 0.42839 0.43662 0.44295 0.44570 0.45123 Alpha virt. eigenvalues -- 0.46252 0.46345 0.46594 0.47141 0.47494 Alpha virt. eigenvalues -- 0.47931 0.48265 0.48566 0.48810 0.49644 Alpha virt. eigenvalues -- 0.50255 0.50766 0.51219 0.52163 0.52568 Alpha virt. eigenvalues -- 0.53262 0.53773 0.53822 0.54115 0.54506 Alpha virt. eigenvalues -- 0.55030 0.55471 0.56762 0.57078 0.57177 Alpha virt. eigenvalues -- 0.57813 0.58874 0.59815 0.60227 0.61253 Alpha virt. eigenvalues -- 0.61519 0.61687 0.62876 0.64273 0.65375 Alpha virt. eigenvalues -- 0.65771 0.66583 0.67306 0.67915 0.68822 Alpha virt. eigenvalues -- 0.69235 0.70589 0.71473 0.72172 0.73258 Alpha virt. eigenvalues -- 0.73681 0.75070 0.75443 0.75997 0.76551 Alpha virt. eigenvalues -- 0.77049 0.77543 0.78238 0.79157 0.79935 Alpha virt. eigenvalues -- 0.80917 0.81347 0.81489 0.82598 0.83644 Alpha virt. eigenvalues -- 0.83807 0.84390 0.84913 0.85647 0.86094 Alpha virt. eigenvalues -- 0.86331 0.87385 0.87835 0.88680 0.89577 Alpha virt. eigenvalues -- 0.90316 0.90727 0.91503 0.92397 0.92483 Alpha virt. eigenvalues -- 0.92751 0.93141 0.94614 0.94798 0.95793 Alpha virt. eigenvalues -- 0.95998 0.97219 0.97678 0.97941 0.99017 Alpha virt. eigenvalues -- 0.99182 0.99455 1.00182 1.00454 1.01306 Alpha virt. eigenvalues -- 1.01529 1.02355 1.03463 1.03764 1.04647 Alpha virt. eigenvalues -- 1.05468 1.05954 1.06286 1.07312 1.08274 Alpha virt. eigenvalues -- 1.08586 1.09098 1.09517 1.10248 1.10572 Alpha virt. eigenvalues -- 1.11060 1.12206 1.12441 1.13864 1.14991 Alpha virt. eigenvalues -- 1.15539 1.15769 1.16782 1.17021 1.18252 Alpha virt. eigenvalues -- 1.18533 1.19798 1.20324 1.20796 1.21051 Alpha virt. eigenvalues -- 1.22746 1.23278 1.23867 1.24540 1.25172 Alpha virt. eigenvalues -- 1.25937 1.26114 1.27594 1.28712 1.29706 Alpha virt. eigenvalues -- 1.30106 1.30702 1.31550 1.32303 1.32471 Alpha virt. eigenvalues -- 1.33869 1.34703 1.35700 1.36351 1.36954 Alpha virt. eigenvalues -- 1.37396 1.38982 1.39634 1.41089 1.41635 Alpha virt. eigenvalues -- 1.41908 1.42653 1.43560 1.44265 1.44957 Alpha virt. eigenvalues -- 1.45558 1.46027 1.47684 1.47827 1.49094 Alpha virt. eigenvalues -- 1.50038 1.50310 1.51342 1.52349 1.53323 Alpha virt. eigenvalues -- 1.54461 1.55021 1.56067 1.56148 1.56634 Alpha virt. eigenvalues -- 1.57311 1.57722 1.58264 1.58540 1.59181 Alpha virt. eigenvalues -- 1.60454 1.61175 1.61598 1.62487 1.63342 Alpha virt. eigenvalues -- 1.63637 1.64490 1.65357 1.67457 1.68956 Alpha virt. eigenvalues -- 1.69096 1.69584 1.70220 1.71083 1.71846 Alpha virt. eigenvalues -- 1.73256 1.73718 1.74807 1.75897 1.76583 Alpha virt. eigenvalues -- 1.77376 1.78142 1.79072 1.79945 1.80385 Alpha virt. eigenvalues -- 1.80752 1.82940 1.83400 1.84421 1.85355 Alpha virt. eigenvalues -- 1.85747 1.86499 1.88260 1.88925 1.89181 Alpha virt. eigenvalues -- 1.90674 1.90893 1.92219 1.93617 1.95067 Alpha virt. eigenvalues -- 1.96072 1.97961 1.98804 1.98920 2.00073 Alpha virt. eigenvalues -- 2.00796 2.02056 2.02395 2.04662 2.05080 Alpha virt. eigenvalues -- 2.05664 2.06005 2.07402 2.09544 2.10213 Alpha virt. eigenvalues -- 2.10778 2.11557 2.11868 2.13878 2.15228 Alpha virt. eigenvalues -- 2.16462 2.17284 2.17683 2.18389 2.19732 Alpha virt. eigenvalues -- 2.19900 2.21132 2.22349 2.22641 2.25816 Alpha virt. eigenvalues -- 2.26487 2.28315 2.28819 2.29205 2.30784 Alpha virt. eigenvalues -- 2.32049 2.34215 2.35363 2.35674 2.36925 Alpha virt. eigenvalues -- 2.39608 2.41746 2.42392 2.43700 2.45299 Alpha virt. eigenvalues -- 2.46569 2.48201 2.49916 2.50868 2.53695 Alpha virt. eigenvalues -- 2.54371 2.55007 2.57065 2.58929 2.60542 Alpha virt. eigenvalues -- 2.61842 2.63554 2.64937 2.65811 2.67941 Alpha virt. eigenvalues -- 2.69743 2.71890 2.73230 2.73960 2.77396 Alpha virt. eigenvalues -- 2.77949 2.78377 2.79978 2.80916 2.83357 Alpha virt. eigenvalues -- 2.83945 2.86035 2.88218 2.89278 2.90174 Alpha virt. eigenvalues -- 2.92494 2.95307 2.97898 2.99324 3.00886 Alpha virt. eigenvalues -- 3.01959 3.04115 3.05345 3.07478 3.09560 Alpha virt. eigenvalues -- 3.12601 3.14302 3.14990 3.16928 3.19071 Alpha virt. eigenvalues -- 3.19913 3.20615 3.23675 3.24328 3.24611 Alpha virt. eigenvalues -- 3.26780 3.28250 3.29513 3.31039 3.32650 Alpha virt. eigenvalues -- 3.33419 3.35295 3.37169 3.39440 3.39933 Alpha virt. eigenvalues -- 3.42520 3.43280 3.45449 3.46822 3.47345 Alpha virt. eigenvalues -- 3.49191 3.49407 3.51190 3.51369 3.52932 Alpha virt. eigenvalues -- 3.53331 3.55277 3.56566 3.58969 3.59196 Alpha virt. eigenvalues -- 3.60110 3.61737 3.62102 3.63570 3.66703 Alpha virt. eigenvalues -- 3.67430 3.68659 3.70392 3.71873 3.72671 Alpha virt. eigenvalues -- 3.73807 3.75335 3.76085 3.76827 3.77548 Alpha virt. eigenvalues -- 3.78433 3.79699 3.82615 3.83548 3.85202 Alpha virt. eigenvalues -- 3.86630 3.87362 3.89412 3.92103 3.92525 Alpha virt. eigenvalues -- 3.94458 3.96546 3.96785 3.97487 3.99491 Alpha virt. eigenvalues -- 3.99788 4.00919 4.03907 4.05563 4.06167 Alpha virt. eigenvalues -- 4.07362 4.08423 4.09640 4.10528 4.12021 Alpha virt. eigenvalues -- 4.13295 4.14846 4.15579 4.17876 4.18460 Alpha virt. eigenvalues -- 4.19651 4.20518 4.21942 4.22677 4.24786 Alpha virt. eigenvalues -- 4.26416 4.27951 4.28923 4.31260 4.31660 Alpha virt. eigenvalues -- 4.34419 4.36504 4.37150 4.39133 4.40269 Alpha virt. eigenvalues -- 4.41785 4.42376 4.45393 4.46773 4.46940 Alpha virt. eigenvalues -- 4.49304 4.50148 4.52465 4.53739 4.54378 Alpha virt. eigenvalues -- 4.54734 4.58331 4.58917 4.60546 4.61059 Alpha virt. eigenvalues -- 4.62727 4.63927 4.64296 4.65038 4.67880 Alpha virt. eigenvalues -- 4.69229 4.70232 4.72867 4.74655 4.75499 Alpha virt. eigenvalues -- 4.77720 4.78583 4.80867 4.83317 4.84747 Alpha virt. eigenvalues -- 4.86777 4.88644 4.90814 4.92721 4.94274 Alpha virt. eigenvalues -- 4.95314 4.96589 4.97842 4.99263 5.01947 Alpha virt. eigenvalues -- 5.02665 5.04191 5.04362 5.07274 5.09432 Alpha virt. eigenvalues -- 5.10550 5.12109 5.13958 5.14722 5.16039 Alpha virt. eigenvalues -- 5.18382 5.19849 5.21322 5.22136 5.22733 Alpha virt. eigenvalues -- 5.25544 5.26640 5.27303 5.29378 5.31830 Alpha virt. eigenvalues -- 5.32912 5.34783 5.35996 5.39977 5.42545 Alpha virt. eigenvalues -- 5.44162 5.47316 5.48277 5.50185 5.51774 Alpha virt. eigenvalues -- 5.57215 5.60964 5.61636 5.65855 5.68870 Alpha virt. eigenvalues -- 5.72939 5.73314 5.79593 5.82232 5.84594 Alpha virt. eigenvalues -- 5.89145 5.93850 5.95591 5.95829 5.97358 Alpha virt. eigenvalues -- 5.99635 6.01656 6.02719 6.11560 6.14325 Alpha virt. eigenvalues -- 6.18125 6.29221 6.30639 6.34854 6.38272 Alpha virt. eigenvalues -- 6.42836 6.43053 6.48112 6.49355 6.50180 Alpha virt. eigenvalues -- 6.53345 6.53580 6.55122 6.56322 6.57238 Alpha virt. eigenvalues -- 6.58653 6.63459 6.64274 6.72266 6.73751 Alpha virt. eigenvalues -- 6.76261 6.78028 6.82084 6.84428 6.90534 Alpha virt. eigenvalues -- 6.91525 6.95002 6.96558 6.97316 6.99491 Alpha virt. eigenvalues -- 7.01707 7.02700 7.03641 7.05488 7.07422 Alpha virt. eigenvalues -- 7.09132 7.10228 7.14864 7.17084 7.21549 Alpha virt. eigenvalues -- 7.30269 7.33059 7.36889 7.42750 7.44824 Alpha virt. eigenvalues -- 7.45676 7.60779 7.65368 7.74819 7.77525 Alpha virt. eigenvalues -- 7.81530 7.83001 8.20539 8.25061 8.37742 Alpha virt. eigenvalues -- 8.41238 15.15896 15.34700 15.43828 15.83720 Alpha virt. eigenvalues -- 16.54019 17.05749 17.86575 18.20392 19.47631 Beta occ. eigenvalues -- -19.32067 -19.31989 -19.31785 -19.31136 -10.35277 Beta occ. eigenvalues -- -10.35172 -10.30256 -10.28877 -10.28707 -1.24898 Beta occ. eigenvalues -- -1.23479 -1.03564 -1.01436 -0.88372 -0.85187 Beta occ. eigenvalues -- -0.79517 -0.71068 -0.66922 -0.64444 -0.63060 Beta occ. eigenvalues -- -0.59952 -0.55960 -0.55258 -0.54407 -0.53349 Beta occ. eigenvalues -- -0.50337 -0.49232 -0.48637 -0.47578 -0.45996 Beta occ. eigenvalues -- -0.44678 -0.44163 -0.39754 -0.39573 -0.38368 Beta occ. eigenvalues -- -0.35109 Beta virt. eigenvalues -- -0.00599 0.03076 0.03661 0.03809 0.04203 Beta virt. eigenvalues -- 0.05427 0.05656 0.05960 0.06337 0.06684 Beta virt. eigenvalues -- 0.07991 0.08544 0.09643 0.10252 0.11016 Beta virt. eigenvalues -- 0.11301 0.11534 0.11967 0.12518 0.12646 Beta virt. eigenvalues -- 0.12696 0.13004 0.13499 0.13939 0.14864 Beta virt. eigenvalues -- 0.15120 0.15685 0.16071 0.16515 0.16897 Beta virt. eigenvalues -- 0.17599 0.18687 0.19209 0.20200 0.20775 Beta virt. eigenvalues -- 0.21371 0.21622 0.21880 0.22449 0.22627 Beta virt. eigenvalues -- 0.23213 0.23340 0.23803 0.24612 0.25211 Beta virt. eigenvalues -- 0.25416 0.25815 0.26357 0.26722 0.27271 Beta virt. eigenvalues -- 0.27533 0.28431 0.29062 0.29877 0.30231 Beta virt. eigenvalues -- 0.30749 0.31702 0.32118 0.32291 0.32631 Beta virt. eigenvalues -- 0.32786 0.33070 0.34015 0.34120 0.35455 Beta virt. eigenvalues -- 0.36082 0.36433 0.37061 0.37278 0.37996 Beta virt. eigenvalues -- 0.38575 0.38902 0.39434 0.39606 0.39750 Beta virt. eigenvalues -- 0.40622 0.41299 0.41710 0.42310 0.42534 Beta virt. eigenvalues -- 0.42685 0.42948 0.43778 0.44448 0.44783 Beta virt. eigenvalues -- 0.45217 0.46332 0.46516 0.46684 0.47326 Beta virt. eigenvalues -- 0.47545 0.48129 0.48379 0.48650 0.48873 Beta virt. eigenvalues -- 0.49828 0.50391 0.50870 0.51352 0.52230 Beta virt. eigenvalues -- 0.52665 0.53307 0.53791 0.53836 0.54198 Beta virt. eigenvalues -- 0.54681 0.55245 0.55608 0.56868 0.57189 Beta virt. eigenvalues -- 0.57278 0.57902 0.58885 0.59914 0.60337 Beta virt. eigenvalues -- 0.61255 0.61605 0.61779 0.62923 0.64256 Beta virt. eigenvalues -- 0.65448 0.65875 0.66623 0.67421 0.68035 Beta virt. eigenvalues -- 0.68955 0.69362 0.70586 0.71598 0.72256 Beta virt. eigenvalues -- 0.73239 0.73728 0.75203 0.75621 0.76019 Beta virt. eigenvalues -- 0.76663 0.77201 0.77597 0.78328 0.79179 Beta virt. eigenvalues -- 0.79942 0.80939 0.81470 0.81551 0.82639 Beta virt. eigenvalues -- 0.83705 0.83891 0.84426 0.84980 0.85738 Beta virt. eigenvalues -- 0.86122 0.86392 0.87407 0.87907 0.88826 Beta virt. eigenvalues -- 0.89568 0.90365 0.90833 0.91654 0.92435 Beta virt. eigenvalues -- 0.92549 0.92790 0.93194 0.94714 0.95076 Beta virt. eigenvalues -- 0.95839 0.96125 0.97239 0.97692 0.98181 Beta virt. eigenvalues -- 0.99084 0.99212 0.99497 1.00256 1.00598 Beta virt. eigenvalues -- 1.01364 1.01629 1.02399 1.03528 1.03733 Beta virt. eigenvalues -- 1.04664 1.05493 1.05987 1.06339 1.07309 Beta virt. eigenvalues -- 1.08364 1.08603 1.09051 1.09654 1.10286 Beta virt. eigenvalues -- 1.10593 1.11075 1.12277 1.12516 1.13880 Beta virt. eigenvalues -- 1.15023 1.15602 1.15759 1.16770 1.17003 Beta virt. eigenvalues -- 1.18325 1.18489 1.19899 1.20551 1.20891 Beta virt. eigenvalues -- 1.21168 1.22706 1.23363 1.23893 1.24562 Beta virt. eigenvalues -- 1.25175 1.25936 1.26097 1.27600 1.28681 Beta virt. eigenvalues -- 1.29803 1.30124 1.30719 1.31517 1.32254 Beta virt. eigenvalues -- 1.32595 1.33872 1.34807 1.35740 1.36465 Beta virt. eigenvalues -- 1.37001 1.37375 1.39046 1.39665 1.41114 Beta virt. eigenvalues -- 1.41732 1.41936 1.42697 1.43664 1.44386 Beta virt. eigenvalues -- 1.45175 1.45571 1.46090 1.47679 1.47916 Beta virt. eigenvalues -- 1.49297 1.50028 1.50682 1.51350 1.52419 Beta virt. eigenvalues -- 1.53369 1.54596 1.55149 1.56230 1.56287 Beta virt. eigenvalues -- 1.56779 1.57383 1.57823 1.58333 1.58689 Beta virt. eigenvalues -- 1.59332 1.60540 1.61224 1.61718 1.62729 Beta virt. eigenvalues -- 1.63446 1.63679 1.64603 1.65391 1.67724 Beta virt. eigenvalues -- 1.69041 1.69435 1.69725 1.70285 1.71204 Beta virt. eigenvalues -- 1.71914 1.73403 1.73985 1.74838 1.75933 Beta virt. eigenvalues -- 1.76614 1.77525 1.78323 1.79242 1.79998 Beta virt. eigenvalues -- 1.80504 1.80911 1.83248 1.83523 1.84489 Beta virt. eigenvalues -- 1.85515 1.86092 1.86624 1.88346 1.89060 Beta virt. eigenvalues -- 1.89527 1.90819 1.90956 1.92517 1.93691 Beta virt. eigenvalues -- 1.95382 1.96213 1.98250 1.98895 1.99167 Beta virt. eigenvalues -- 2.00311 2.01011 2.02248 2.02702 2.04821 Beta virt. eigenvalues -- 2.05305 2.05811 2.06396 2.07443 2.09712 Beta virt. eigenvalues -- 2.10322 2.11134 2.11685 2.12092 2.13943 Beta virt. eigenvalues -- 2.15422 2.16540 2.17344 2.17932 2.18565 Beta virt. eigenvalues -- 2.19746 2.19960 2.21316 2.22487 2.22881 Beta virt. eigenvalues -- 2.25921 2.26574 2.28477 2.28888 2.29375 Beta virt. eigenvalues -- 2.30927 2.32152 2.34512 2.35465 2.35718 Beta virt. eigenvalues -- 2.36943 2.39728 2.41879 2.42626 2.43803 Beta virt. eigenvalues -- 2.45513 2.46817 2.48233 2.50083 2.51183 Beta virt. eigenvalues -- 2.53768 2.54484 2.55141 2.57181 2.59035 Beta virt. eigenvalues -- 2.60646 2.62013 2.63766 2.65135 2.65947 Beta virt. eigenvalues -- 2.68107 2.69784 2.71965 2.73402 2.74130 Beta virt. eigenvalues -- 2.77452 2.78187 2.78583 2.79986 2.81066 Beta virt. eigenvalues -- 2.83491 2.84167 2.86204 2.88329 2.89455 Beta virt. eigenvalues -- 2.90779 2.92747 2.95391 2.98015 2.99620 Beta virt. eigenvalues -- 3.01253 3.02152 3.04430 3.05692 3.07669 Beta virt. eigenvalues -- 3.09847 3.13021 3.14812 3.15805 3.17230 Beta virt. eigenvalues -- 3.20270 3.20588 3.21391 3.23771 3.24524 Beta virt. eigenvalues -- 3.24965 3.27329 3.28630 3.29983 3.31606 Beta virt. eigenvalues -- 3.32918 3.33760 3.35702 3.37801 3.40049 Beta virt. eigenvalues -- 3.40427 3.42727 3.43746 3.45724 3.47512 Beta virt. eigenvalues -- 3.47945 3.49525 3.49785 3.51417 3.51945 Beta virt. eigenvalues -- 3.53333 3.54170 3.55490 3.57736 3.59376 Beta virt. eigenvalues -- 3.59624 3.60383 3.62081 3.62382 3.63876 Beta virt. eigenvalues -- 3.67202 3.67583 3.69346 3.70801 3.72753 Beta virt. eigenvalues -- 3.73086 3.74101 3.75570 3.76857 3.77273 Beta virt. eigenvalues -- 3.78169 3.79080 3.80053 3.83292 3.84235 Beta virt. eigenvalues -- 3.85989 3.86930 3.88102 3.89826 3.92240 Beta virt. eigenvalues -- 3.92789 3.95161 3.96742 3.97012 3.97832 Beta virt. eigenvalues -- 3.99728 4.00113 4.01142 4.04128 4.05886 Beta virt. eigenvalues -- 4.06602 4.07703 4.09030 4.09942 4.10990 Beta virt. eigenvalues -- 4.12380 4.13600 4.15087 4.15763 4.18110 Beta virt. eigenvalues -- 4.18796 4.20053 4.21427 4.22378 4.22990 Beta virt. eigenvalues -- 4.25122 4.26764 4.28091 4.29076 4.31632 Beta virt. eigenvalues -- 4.32209 4.34654 4.36735 4.37512 4.39296 Beta virt. eigenvalues -- 4.40527 4.42130 4.42754 4.45682 4.47052 Beta virt. eigenvalues -- 4.47135 4.49417 4.50422 4.53327 4.54052 Beta virt. eigenvalues -- 4.54681 4.55097 4.58581 4.59167 4.60704 Beta virt. eigenvalues -- 4.61311 4.62937 4.64159 4.64656 4.65203 Beta virt. eigenvalues -- 4.68289 4.69471 4.70595 4.73015 4.74716 Beta virt. eigenvalues -- 4.75603 4.77913 4.78905 4.81088 4.83635 Beta virt. eigenvalues -- 4.84902 4.87163 4.88754 4.91191 4.93018 Beta virt. eigenvalues -- 4.94528 4.95548 4.96771 4.98090 4.99465 Beta virt. eigenvalues -- 5.02354 5.02900 5.04562 5.04653 5.07470 Beta virt. eigenvalues -- 5.09822 5.10753 5.12369 5.14191 5.14936 Beta virt. eigenvalues -- 5.16479 5.18662 5.19908 5.21473 5.22421 Beta virt. eigenvalues -- 5.23086 5.25794 5.26811 5.27521 5.29552 Beta virt. eigenvalues -- 5.32105 5.33117 5.34922 5.36402 5.40110 Beta virt. eigenvalues -- 5.42749 5.44440 5.47670 5.48547 5.50280 Beta virt. eigenvalues -- 5.52002 5.57562 5.61273 5.61729 5.65967 Beta virt. eigenvalues -- 5.68991 5.73110 5.73527 5.79995 5.82791 Beta virt. eigenvalues -- 5.84852 5.89305 5.93991 5.95828 5.96029 Beta virt. eigenvalues -- 5.97585 5.99832 6.01992 6.02882 6.11638 Beta virt. eigenvalues -- 6.14385 6.18175 6.29341 6.30754 6.35096 Beta virt. eigenvalues -- 6.38370 6.42908 6.43100 6.48261 6.49404 Beta virt. eigenvalues -- 6.50366 6.53446 6.53720 6.55187 6.56352 Beta virt. eigenvalues -- 6.57299 6.58674 6.63557 6.64308 6.72343 Beta virt. eigenvalues -- 6.73801 6.76413 6.78052 6.82154 6.84468 Beta virt. eigenvalues -- 6.90574 6.91560 6.95059 6.96649 6.97342 Beta virt. eigenvalues -- 6.99524 7.01735 7.02736 7.03692 7.05648 Beta virt. eigenvalues -- 7.07483 7.09191 7.10281 7.14941 7.17104 Beta virt. eigenvalues -- 7.21651 7.30397 7.33077 7.37016 7.42774 Beta virt. eigenvalues -- 7.45010 7.45726 7.60867 7.65405 7.74894 Beta virt. eigenvalues -- 7.77543 7.81656 7.83099 8.20654 8.25072 Beta virt. eigenvalues -- 8.37829 8.41261 15.16191 15.34728 15.43846 Beta virt. eigenvalues -- 15.83936 16.55304 17.05791 17.86587 18.20466 Beta virt. eigenvalues -- 19.47923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395465 0.322791 -0.010482 -0.026953 0.003245 -0.009891 2 C 0.322791 6.149464 0.415716 0.462855 -0.216634 -0.093549 3 H -0.010482 0.415716 0.393709 0.005182 -0.010911 -0.002982 4 H -0.026953 0.462855 0.005182 0.416544 -0.023157 -0.023046 5 C 0.003245 -0.216634 -0.010911 -0.023157 5.737703 0.271898 6 H -0.009891 -0.093549 -0.002982 -0.023046 0.271898 0.600608 7 C 0.005139 0.013398 -0.043187 -0.025020 -0.001621 -0.032312 8 H 0.009799 0.017080 0.002958 -0.001777 -0.057538 -0.049990 9 C -0.006571 -0.031895 -0.023860 0.001206 -0.031561 -0.002822 10 H 0.014162 -0.047410 -0.001756 -0.005073 0.013238 -0.014896 11 C -0.000610 -0.008107 0.001096 -0.001023 -0.036039 0.000934 12 H -0.001078 0.001566 0.000148 0.000219 0.002806 0.000575 13 H -0.000153 -0.000095 0.000272 0.000014 -0.002496 0.000385 14 H 0.000180 0.001050 0.000287 -0.000174 -0.001447 0.000073 15 O -0.001139 0.035789 -0.000312 0.017735 0.002878 -0.130845 16 O 0.001012 -0.018169 -0.003128 -0.004016 -0.041347 -0.017235 17 H 0.000151 0.004656 0.000638 -0.000628 0.004070 0.010211 18 O -0.000092 0.021079 0.015897 0.004150 0.068441 0.003904 19 O -0.000006 -0.018498 -0.002498 -0.001092 -0.025143 0.000416 20 H 0.000185 0.019064 0.003822 0.000864 -0.026090 0.001637 7 8 9 10 11 12 1 H 0.005139 0.009799 -0.006571 0.014162 -0.000610 -0.001078 2 C 0.013398 0.017080 -0.031895 -0.047410 -0.008107 0.001566 3 H -0.043187 0.002958 -0.023860 -0.001756 0.001096 0.000148 4 H -0.025020 -0.001777 0.001206 -0.005073 -0.001023 0.000219 5 C -0.001621 -0.057538 -0.031561 0.013238 -0.036039 0.002806 6 H -0.032312 -0.049990 -0.002822 -0.014896 0.000934 0.000575 7 C 5.736668 0.481123 -0.911505 -0.017460 0.045987 -0.033941 8 H 0.481123 0.849241 -0.480874 0.025373 0.022069 -0.011472 9 C -0.911505 -0.480874 8.292010 0.058380 -0.128734 0.035024 10 H -0.017460 0.025373 0.058380 0.740277 -0.082807 -0.033234 11 C 0.045987 0.022069 -0.128734 -0.082807 6.005180 0.392161 12 H -0.033941 -0.011472 0.035024 -0.033234 0.392161 0.381888 13 H -0.022367 -0.011829 0.029692 -0.001639 0.386257 -0.008994 14 H 0.007401 -0.006413 -0.017211 -0.014426 0.395384 0.009300 15 O -0.028549 0.013697 0.000874 0.003695 0.001992 -0.000534 16 O 0.029432 -0.025058 -0.002316 -0.003287 -0.000216 0.000407 17 H 0.006767 -0.013223 -0.003888 -0.001251 0.000341 0.000198 18 O -0.093761 -0.127519 0.006604 0.006895 -0.003678 0.002402 19 O -0.062304 0.023794 0.004467 -0.000259 0.001414 -0.000509 20 H -0.023991 -0.001894 0.009720 -0.000786 -0.001775 0.000112 13 14 15 16 17 18 1 H -0.000153 0.000180 -0.001139 0.001012 0.000151 -0.000092 2 C -0.000095 0.001050 0.035789 -0.018169 0.004656 0.021079 3 H 0.000272 0.000287 -0.000312 -0.003128 0.000638 0.015897 4 H 0.000014 -0.000174 0.017735 -0.004016 -0.000628 0.004150 5 C -0.002496 -0.001447 0.002878 -0.041347 0.004070 0.068441 6 H 0.000385 0.000073 -0.130845 -0.017235 0.010211 0.003904 7 C -0.022367 0.007401 -0.028549 0.029432 0.006767 -0.093761 8 H -0.011829 -0.006413 0.013697 -0.025058 -0.013223 -0.127519 9 C 0.029692 -0.017211 0.000874 -0.002316 -0.003888 0.006604 10 H -0.001639 -0.014426 0.003695 -0.003287 -0.001251 0.006895 11 C 0.386257 0.395384 0.001992 -0.000216 0.000341 -0.003678 12 H -0.008994 0.009300 -0.000534 0.000407 0.000198 0.002402 13 H 0.355606 0.007957 -0.000125 0.000618 0.000370 0.009055 14 H 0.007957 0.344444 0.000103 0.000183 0.000009 0.007291 15 O -0.000125 0.000103 8.778133 -0.222284 0.027580 -0.014856 16 O 0.000618 0.000183 -0.222284 8.552545 0.163941 0.000902 17 H 0.000370 0.000009 0.027580 0.163941 0.543005 -0.003215 18 O 0.009055 0.007291 -0.014856 0.000902 -0.003215 8.777529 19 O -0.000563 -0.002946 -0.010026 -0.008761 0.006788 -0.238469 20 H -0.000759 -0.000375 0.007913 0.003562 -0.002419 0.037711 19 20 1 H -0.000006 0.000185 2 C -0.018498 0.019064 3 H -0.002498 0.003822 4 H -0.001092 0.000864 5 C -0.025143 -0.026090 6 H 0.000416 0.001637 7 C -0.062304 -0.023991 8 H 0.023794 -0.001894 9 C 0.004467 0.009720 10 H -0.000259 -0.000786 11 C 0.001414 -0.001775 12 H -0.000509 0.000112 13 H -0.000563 -0.000759 14 H -0.002946 -0.000375 15 O -0.010026 0.007913 16 O -0.008761 0.003562 17 H 0.006788 -0.002419 18 O -0.238469 0.037711 19 O 8.545486 0.179980 20 H 0.179980 0.562613 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002710 0.006527 0.001453 -0.000690 -0.000956 -0.002064 2 C 0.006527 0.032446 0.002008 -0.004311 -0.007314 -0.009113 3 H 0.001453 0.002008 -0.004887 0.000977 0.000913 -0.002054 4 H -0.000690 -0.004311 0.000977 -0.000138 -0.000057 0.001627 5 C -0.000956 -0.007314 0.000913 -0.000057 0.024417 0.000347 6 H -0.002064 -0.009113 -0.002054 0.001627 0.000347 -0.003027 7 C -0.006993 -0.014601 -0.005131 0.002044 -0.004200 0.009784 8 H -0.000757 -0.003055 -0.000872 0.000361 -0.007451 0.000300 9 C -0.000790 -0.007057 0.002993 0.000705 0.005595 0.005491 10 H -0.003826 -0.003967 -0.000831 0.000148 0.001141 0.002953 11 C 0.000614 0.000383 -0.000297 -0.000091 -0.001164 -0.000845 12 H -0.000053 -0.000074 -0.000019 0.000005 -0.000125 -0.000001 13 H 0.000149 0.000173 0.000093 -0.000041 0.000098 -0.000162 14 H 0.000405 0.000315 0.000104 -0.000040 -0.000507 -0.000134 15 O -0.000312 0.001389 0.000450 0.000134 -0.000297 0.000543 16 O 0.000253 0.001355 0.000261 -0.000082 0.000402 -0.000672 17 H 0.000037 -0.000129 0.000040 -0.000073 -0.000116 0.000122 18 O 0.000789 0.005428 0.000343 0.000134 0.010356 -0.001446 19 O -0.000309 -0.002397 -0.000240 0.000002 -0.002883 0.000495 20 H -0.000048 -0.000273 -0.000001 0.000006 0.000824 0.000024 7 8 9 10 11 12 1 H -0.006993 -0.000757 -0.000790 -0.003826 0.000614 -0.000053 2 C -0.014601 -0.003055 -0.007057 -0.003967 0.000383 -0.000074 3 H -0.005131 -0.000872 0.002993 -0.000831 -0.000297 -0.000019 4 H 0.002044 0.000361 0.000705 0.000148 -0.000091 0.000005 5 C -0.004200 -0.007451 0.005595 0.001141 -0.001164 -0.000125 6 H 0.009784 0.000300 0.005491 0.002953 -0.000845 -0.000001 7 C 0.002037 0.047223 -0.050445 0.029032 0.000737 -0.000535 8 H 0.047223 0.066380 -0.042323 0.003245 -0.001289 -0.000856 9 C -0.050445 -0.042323 1.269518 -0.060331 -0.064218 0.008270 10 H 0.029032 0.003245 -0.060331 -0.075079 -0.003104 0.000234 11 C 0.000737 -0.001289 -0.064218 -0.003104 -0.027698 0.003838 12 H -0.000535 -0.000856 0.008270 0.000234 0.003838 0.006315 13 H -0.000681 0.000679 -0.010721 -0.001995 0.010526 0.002412 14 H 0.003467 -0.000021 -0.021589 -0.001098 0.022474 -0.002335 15 O -0.001435 -0.001108 -0.000137 -0.000641 0.000304 0.000023 16 O -0.004032 -0.004031 0.002832 -0.000315 -0.000180 -0.000002 17 H 0.000831 0.000839 -0.000850 -0.000047 0.000163 0.000003 18 O -0.040982 -0.022018 0.007161 -0.002479 0.002514 0.000006 19 O 0.013357 0.006072 -0.004072 0.001195 0.000503 -0.000064 20 H -0.000536 -0.000234 0.000018 0.000117 -0.000024 -0.000001 13 14 15 16 17 18 1 H 0.000149 0.000405 -0.000312 0.000253 0.000037 0.000789 2 C 0.000173 0.000315 0.001389 0.001355 -0.000129 0.005428 3 H 0.000093 0.000104 0.000450 0.000261 0.000040 0.000343 4 H -0.000041 -0.000040 0.000134 -0.000082 -0.000073 0.000134 5 C 0.000098 -0.000507 -0.000297 0.000402 -0.000116 0.010356 6 H -0.000162 -0.000134 0.000543 -0.000672 0.000122 -0.001446 7 C -0.000681 0.003467 -0.001435 -0.004032 0.000831 -0.040982 8 H 0.000679 -0.000021 -0.001108 -0.004031 0.000839 -0.022018 9 C -0.010721 -0.021589 -0.000137 0.002832 -0.000850 0.007161 10 H -0.001995 -0.001098 -0.000641 -0.000315 -0.000047 -0.002479 11 C 0.010526 0.022474 0.000304 -0.000180 0.000163 0.002514 12 H 0.002412 -0.002335 0.000023 -0.000002 0.000003 0.000006 13 H 0.000865 0.001042 -0.000005 0.000059 -0.000007 0.001016 14 H 0.001042 0.038734 0.000030 0.000018 0.000030 -0.000275 15 O -0.000005 0.000030 0.000027 0.000256 -0.000076 0.000421 16 O 0.000059 0.000018 0.000256 0.002970 0.000103 0.001499 17 H -0.000007 0.000030 -0.000076 0.000103 -0.000633 -0.000478 18 O 0.001016 -0.000275 0.000421 0.001499 -0.000478 0.071200 19 O -0.000361 -0.000365 -0.000204 -0.000714 0.000172 -0.007194 20 H -0.000005 -0.000044 -0.000035 0.000012 0.000060 0.000434 19 20 1 H -0.000309 -0.000048 2 C -0.002397 -0.000273 3 H -0.000240 -0.000001 4 H 0.000002 0.000006 5 C -0.002883 0.000824 6 H 0.000495 0.000024 7 C 0.013357 -0.000536 8 H 0.006072 -0.000234 9 C -0.004072 0.000018 10 H 0.001195 0.000117 11 C 0.000503 -0.000024 12 H -0.000064 -0.000001 13 H -0.000361 -0.000005 14 H -0.000365 -0.000044 15 O -0.000204 -0.000035 16 O -0.000714 0.000012 17 H 0.000172 0.000060 18 O -0.007194 0.000434 19 O 0.011798 0.000289 20 H 0.000289 -0.000348 Mulliken charges and spin densities: 1 2 1 H 0.304847 -0.003862 2 C -1.030152 -0.002267 3 H 0.259392 -0.004697 4 H 0.203190 0.000620 5 C 0.369705 0.019024 6 H 0.486926 0.002168 7 C 0.970103 -0.021058 8 H 0.342449 0.041085 9 C -0.796741 1.040050 10 H 0.362263 -0.115650 11 C -0.989825 -0.056852 12 H 0.262957 0.017040 13 H 0.258793 0.003135 14 H 0.269331 0.040212 15 O -0.481719 -0.000672 16 O -0.406784 -0.000008 17 H 0.255900 -0.000011 18 O -0.480270 0.026429 19 O -0.391272 0.015079 20 H 0.230905 0.000234 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262722 -0.010207 5 C 0.856631 0.021192 7 C 1.312552 0.020027 9 C -0.434477 0.924400 11 C -0.198744 0.003535 15 O -0.481719 -0.000672 16 O -0.150884 -0.000019 18 O -0.480270 0.026429 19 O -0.160366 0.015314 APT charges: 1 1 H 0.010572 2 C -0.006846 3 H 0.016384 4 H 0.008512 5 C 0.411549 6 H -0.045403 7 C 0.362726 8 H -0.029140 9 C -0.015574 10 H 0.007853 11 C 0.027342 12 H -0.007397 13 H 0.000026 14 H 0.005586 15 O -0.343022 16 O -0.309522 17 H 0.268305 18 O -0.271268 19 O -0.348207 20 H 0.257525 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.028622 5 C 0.366146 7 C 0.333586 9 C -0.007721 11 C 0.025557 15 O -0.343022 16 O -0.041217 18 O -0.271268 19 O -0.090683 Electronic spatial extent (au): = 1328.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4821 Y= 1.2221 Z= -0.0839 Tot= 1.9228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9562 YY= -52.9136 ZZ= -55.7468 XY= 2.9780 XZ= -4.8395 YZ= 1.5010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7507 YY= 2.2919 ZZ= -0.5412 XY= 2.9780 XZ= -4.8395 YZ= 1.5010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3961 YYY= -3.7353 ZZZ= 7.3036 XYY= -12.1715 XXY= -7.2578 XXZ= 7.3793 XZZ= -6.3852 YZZ= -5.4975 YYZ= -4.6575 XYZ= 2.3637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -985.9180 YYYY= -470.4333 ZZZZ= -254.6793 XXXY= 13.3177 XXXZ= -12.8907 YYYX= 15.1533 YYYZ= 5.2712 ZZZX= 1.2575 ZZZY= -7.6361 XXYY= -220.2392 XXZZ= -208.0213 YYZZ= -116.6024 XXYZ= -8.2148 YYXZ= 1.0321 ZZXY= 4.9961 N-N= 5.116199378639D+02 E-N=-2.190362121565D+03 KE= 4.949949321315D+02 Exact polarizability: 92.562 4.118 84.896 -1.440 1.792 74.142 Approx polarizability: 89.327 6.064 91.261 0.108 1.775 84.344 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00038 1.69164 0.60362 0.56427 2 C(13) 0.00152 1.71225 0.61097 0.57114 3 H(1) 0.00002 0.09036 0.03224 0.03014 4 H(1) 0.00023 1.01371 0.36172 0.33814 5 C(13) -0.00022 -0.24928 -0.08895 -0.08315 6 H(1) 0.00058 2.57320 0.91818 0.85833 7 C(13) -0.02228 -25.04497 -8.93667 -8.35410 8 H(1) 0.01808 80.81680 28.83744 26.95758 9 C(13) 0.02843 31.95659 11.40291 10.65957 10 H(1) -0.01350 -60.36301 -21.53902 -20.13493 11 C(13) -0.02621 -29.46275 -10.51304 -9.82772 12 H(1) 0.00644 28.76613 10.26447 9.59535 13 H(1) 0.00918 41.03654 14.64286 13.68832 14 H(1) 0.02897 129.47225 46.19892 43.18729 15 O(17) 0.00052 -0.31778 -0.11339 -0.10600 16 O(17) 0.00055 -0.33197 -0.11845 -0.11073 17 H(1) -0.00004 -0.16531 -0.05899 -0.05514 18 O(17) 0.08620 -52.25429 -18.64563 -17.43016 19 O(17) -0.00186 1.12457 0.40127 0.37512 20 H(1) -0.00013 -0.58201 -0.20768 -0.19414 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000851 0.002590 -0.003442 2 Atom 0.006472 -0.002931 -0.003540 3 Atom 0.002123 -0.002807 0.000684 4 Atom 0.001980 -0.000586 -0.001394 5 Atom 0.013590 -0.008579 -0.005011 6 Atom 0.008678 -0.004398 -0.004280 7 Atom 0.006463 0.009243 -0.015706 8 Atom 0.004422 -0.000133 -0.004289 9 Atom -0.543197 -0.540586 1.083783 10 Atom -0.073464 0.070860 0.002605 11 Atom -0.000127 -0.011347 0.011474 12 Atom 0.015034 -0.007410 -0.007624 13 Atom -0.000771 0.008955 -0.008184 14 Atom 0.006133 -0.004647 -0.001486 15 Atom -0.004100 0.003709 0.000391 16 Atom 0.011407 -0.005254 -0.006153 17 Atom 0.002965 -0.000642 -0.002323 18 Atom -0.076300 -0.044903 0.121203 19 Atom -0.001384 0.026737 -0.025353 20 Atom 0.002089 -0.000347 -0.001742 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006912 -0.003859 0.004594 2 Atom -0.003380 -0.003263 0.001896 3 Atom -0.001731 -0.004925 0.001340 4 Atom -0.002378 -0.001484 0.000981 5 Atom -0.005258 0.002216 -0.002773 6 Atom -0.005165 0.002507 -0.001623 7 Atom 0.011387 -0.000515 -0.002539 8 Atom 0.013815 0.003598 0.003603 9 Atom 0.010735 0.133384 0.129526 10 Atom 0.007461 0.007035 -0.006777 11 Atom -0.011890 0.000571 0.000358 12 Atom -0.002308 -0.005211 0.001703 13 Atom -0.010004 -0.003203 0.002956 14 Atom -0.009923 0.009130 -0.005212 15 Atom 0.001282 -0.000974 -0.004355 16 Atom -0.001293 0.000906 0.000251 17 Atom 0.002402 0.000738 -0.000170 18 Atom 0.000039 0.018155 -0.040943 19 Atom 0.036623 -0.009361 -0.009792 20 Atom 0.001979 -0.003385 -0.000535 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -3.166 -1.130 -1.056 0.1025 -0.4063 0.9080 1 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 0.7863 0.5922 0.1762 Bcc 0.0112 5.951 2.123 1.985 -0.6093 0.6958 0.3802 Baa -0.0052 -0.694 -0.248 -0.231 0.0489 -0.6015 0.7974 2 C(13) Bbb -0.0035 -0.471 -0.168 -0.157 0.4223 0.7359 0.5292 Bcc 0.0087 1.164 0.416 0.388 0.9051 -0.3109 -0.2900 Baa -0.0036 -1.929 -0.688 -0.644 0.6697 0.3353 0.6626 3 H(1) Bbb -0.0033 -1.738 -0.620 -0.580 -0.0673 0.9160 -0.3955 Bcc 0.0069 3.668 1.309 1.223 0.7395 -0.2203 -0.6360 Baa -0.0021 -1.105 -0.394 -0.369 0.2176 0.7559 -0.6174 4 H(1) Bbb -0.0019 -1.021 -0.364 -0.341 0.5398 0.4338 0.7214 Bcc 0.0040 2.127 0.759 0.709 0.8132 -0.4903 -0.3137 Baa -0.0107 -1.433 -0.511 -0.478 0.1623 0.9100 0.3816 5 C(13) Bbb -0.0045 -0.601 -0.214 -0.200 -0.2126 -0.3454 0.9141 Bcc 0.0152 2.034 0.726 0.679 0.9636 -0.2295 0.1374 Baa -0.0065 -3.461 -1.235 -1.154 0.2406 0.8921 0.3825 6 H(1) Bbb -0.0045 -2.420 -0.864 -0.807 -0.2925 -0.3092 0.9049 Bcc 0.0110 5.881 2.099 1.962 0.9255 -0.3296 0.1866 Baa -0.0160 -2.145 -0.765 -0.715 -0.0362 0.1162 0.9926 7 C(13) Bbb -0.0035 -0.467 -0.167 -0.156 0.7514 -0.6516 0.1037 Bcc 0.0195 2.612 0.932 0.871 0.6589 0.7496 -0.0638 Baa -0.0119 -6.340 -2.262 -2.115 -0.6371 0.7682 -0.0627 8 H(1) Bbb -0.0055 -2.910 -1.038 -0.971 -0.2152 -0.0992 0.9715 Bcc 0.0173 9.250 3.301 3.085 0.7401 0.6324 0.2285 Baa -0.5541 -74.351 -26.530 -24.801 0.9954 -0.0574 -0.0765 9 C(13) Bbb -0.5508 -73.918 -26.376 -24.656 0.0510 0.9952 -0.0830 Bcc 1.1049 148.268 52.906 49.457 0.0809 0.0787 0.9936 Baa -0.0746 -39.780 -14.194 -13.269 0.9939 -0.0554 -0.0955 10 H(1) Bbb 0.0027 1.449 0.517 0.483 0.1001 0.0876 0.9911 Bcc 0.0718 38.331 13.677 12.786 0.0466 0.9946 -0.0926 Baa -0.0189 -2.536 -0.905 -0.846 0.5355 0.8443 -0.0200 11 C(13) Bbb 0.0074 0.992 0.354 0.331 0.8416 -0.5354 -0.0708 Bcc 0.0115 1.544 0.551 0.515 0.0705 -0.0210 0.9973 Baa -0.0095 -5.075 -1.811 -1.693 0.1266 -0.5368 0.8342 12 H(1) Bbb -0.0070 -3.709 -1.324 -1.237 0.2079 0.8366 0.5068 Bcc 0.0165 8.784 3.134 2.930 0.9699 -0.1093 -0.2176 Baa -0.0094 -5.040 -1.798 -1.681 0.4402 0.0959 0.8928 13 H(1) Bbb -0.0065 -3.470 -1.238 -1.158 0.7249 0.5487 -0.4164 Bcc 0.0159 8.510 3.037 2.839 -0.5298 0.8305 0.1720 Baa -0.0106 -5.633 -2.010 -1.879 0.5286 0.8477 -0.0449 14 H(1) Bbb -0.0072 -3.850 -1.374 -1.284 -0.3861 0.2872 0.8766 Bcc 0.0178 9.483 3.384 3.163 0.7560 -0.4460 0.4791 Baa -0.0043 0.314 0.112 0.105 0.9887 -0.0943 0.1169 15 O(17) Bbb -0.0026 0.189 0.067 0.063 -0.0422 0.5729 0.8185 Bcc 0.0069 -0.503 -0.179 -0.168 0.1441 0.8142 -0.5624 Baa -0.0063 0.456 0.163 0.152 -0.0714 -0.3139 0.9468 16 O(17) Bbb -0.0052 0.380 0.135 0.127 0.0562 0.9464 0.3181 Bcc 0.0116 -0.836 -0.298 -0.279 0.9959 -0.0759 0.0499 Baa -0.0027 -1.418 -0.506 -0.473 -0.2924 0.4207 0.8588 17 H(1) Bbb -0.0016 -0.832 -0.297 -0.278 -0.3392 0.7940 -0.5045 Bcc 0.0042 2.250 0.803 0.751 0.8941 0.4389 0.0894 Baa -0.0785 5.681 2.027 1.895 0.9820 -0.1465 -0.1193 18 O(17) Bbb -0.0537 3.888 1.387 1.297 0.1690 0.9634 0.2080 Bcc 0.1322 -9.569 -3.415 -3.192 0.0845 -0.2244 0.9708 Baa -0.0293 2.119 0.756 0.707 0.5812 -0.2443 0.7763 19 O(17) Bbb -0.0249 1.800 0.642 0.600 -0.5884 0.5329 0.6082 Bcc 0.0542 -3.919 -1.398 -1.307 0.5622 0.8102 -0.1660 Baa -0.0038 -2.034 -0.726 -0.678 0.5337 -0.1772 0.8269 20 H(1) Bbb -0.0010 -0.540 -0.193 -0.180 -0.2173 0.9162 0.3366 Bcc 0.0048 2.574 0.919 0.859 0.8173 0.3593 -0.4505 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5429 -0.0008 -0.0006 -0.0006 2.8167 12.9404 Low frequencies --- 56.8295 76.6491 96.1250 Diagonal vibrational polarizability: 29.1450267 13.3899885 33.2383457 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 -- 56.7970 76.6207 96.1048 Red. masses -- 2.3189 1.1603 2.8378 Frc consts -- 0.0044 0.0040 0.0154 IR Inten -- 0.0880 0.0495 3.1192 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.02 -0.08 0.00 0.04 -0.08 0.12 -0.28 0.29 2 6 0.07 0.00 -0.03 0.02 0.03 -0.04 0.00 -0.14 0.12 3 1 0.11 0.01 -0.03 0.06 0.05 -0.03 -0.19 -0.24 0.07 4 1 0.09 0.03 0.01 0.01 0.01 -0.02 0.10 0.01 0.08 5 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.03 0.03 6 1 -0.06 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.06 0.08 7 6 -0.01 -0.02 -0.07 0.00 0.00 -0.02 -0.02 -0.04 -0.01 8 1 -0.05 -0.01 -0.07 0.01 0.01 -0.02 -0.09 -0.08 0.03 9 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.04 -0.03 -0.17 10 1 -0.08 -0.02 -0.44 -0.01 0.01 -0.07 -0.11 -0.04 -0.50 11 6 0.02 0.05 0.23 0.00 0.00 0.05 -0.01 0.02 0.03 12 1 0.01 -0.09 0.08 0.18 0.21 0.53 0.09 0.10 0.26 13 1 0.10 -0.12 0.56 0.12 0.21 -0.44 0.12 0.06 -0.12 14 1 -0.01 0.43 0.31 -0.35 -0.48 0.08 -0.25 -0.11 0.09 15 8 0.00 0.00 0.06 0.01 0.00 0.03 -0.03 0.01 -0.07 16 8 -0.09 0.02 0.07 -0.02 -0.02 0.05 -0.01 0.08 -0.13 17 1 -0.06 0.02 0.02 0.01 -0.01 0.04 -0.15 0.02 -0.12 18 8 0.02 -0.02 -0.08 0.00 0.00 -0.02 0.07 0.03 0.02 19 8 0.02 -0.03 -0.07 0.01 -0.01 -0.03 0.04 0.06 0.17 20 1 0.04 -0.03 -0.04 0.01 -0.02 -0.01 0.04 0.15 0.10 4 5 6 A A A Frequencies -- 137.5519 159.1554 179.8988 Red. masses -- 5.1398 3.5609 1.1155 Frc consts -- 0.0573 0.0531 0.0213 IR Inten -- 11.4562 2.0889 0.7901 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.09 0.09 -0.02 -0.17 -0.29 0.35 -0.30 2 6 0.07 -0.11 0.10 0.09 -0.01 -0.11 0.02 -0.02 0.01 3 1 0.22 -0.22 0.03 0.11 0.06 -0.06 0.59 -0.01 -0.02 4 1 0.02 -0.19 0.27 0.09 -0.01 -0.13 -0.24 -0.40 0.34 5 6 0.03 0.02 0.00 0.05 -0.10 -0.03 -0.01 -0.01 0.00 6 1 0.08 0.11 0.05 0.08 -0.17 -0.07 -0.03 0.01 0.00 7 6 0.00 -0.02 -0.08 0.04 -0.13 0.04 0.00 0.00 -0.01 8 1 0.00 0.06 -0.14 0.09 -0.14 0.04 0.00 -0.01 -0.01 9 6 -0.01 0.02 -0.01 -0.01 -0.01 0.09 0.00 0.00 0.00 10 1 -0.06 0.03 0.02 -0.16 0.00 0.19 0.02 0.00 0.08 11 6 0.04 0.11 0.00 0.13 0.23 -0.06 -0.01 -0.02 0.02 12 1 0.01 0.18 0.01 -0.01 0.45 -0.05 0.00 -0.04 0.02 13 1 0.12 0.10 -0.01 0.31 0.25 -0.16 -0.03 -0.02 0.03 14 1 0.05 0.13 0.00 0.23 0.21 -0.10 -0.03 -0.02 0.02 15 8 -0.01 0.09 -0.07 0.00 0.01 0.00 0.00 -0.02 -0.01 16 8 0.15 -0.21 0.12 -0.16 0.11 -0.04 -0.01 0.03 -0.04 17 1 0.18 -0.10 0.39 -0.23 0.05 -0.13 -0.04 0.01 -0.07 18 8 0.01 -0.10 -0.13 0.00 -0.12 0.05 0.01 0.02 0.00 19 8 -0.30 0.17 0.02 -0.09 -0.04 0.08 0.01 0.01 0.04 20 1 -0.08 0.34 0.22 -0.08 0.05 0.03 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 224.7856 262.3774 267.5832 Red. masses -- 3.2258 4.6989 4.4184 Frc consts -- 0.0960 0.1906 0.1864 IR Inten -- 1.5696 7.3210 13.5114 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.13 0.16 0.24 -0.31 0.15 0.07 -0.06 0.06 2 6 -0.10 -0.07 -0.01 0.16 -0.22 0.05 0.06 -0.05 0.00 3 1 -0.28 -0.12 -0.02 0.17 -0.44 -0.08 0.07 -0.15 -0.06 4 1 -0.06 -0.02 -0.11 0.24 -0.11 0.26 0.08 -0.02 0.09 5 6 -0.01 -0.03 -0.04 0.02 -0.01 -0.11 0.01 0.05 -0.08 6 1 -0.07 -0.01 -0.03 -0.05 0.07 -0.06 0.18 0.11 -0.05 7 6 0.07 0.05 -0.08 0.03 0.03 -0.03 -0.05 -0.03 -0.04 8 1 0.13 0.09 -0.13 0.13 -0.11 0.08 -0.01 -0.02 -0.05 9 6 0.11 0.04 0.09 0.05 0.01 0.01 -0.06 0.01 0.09 10 1 0.23 0.07 0.62 0.08 0.02 0.12 -0.01 0.04 0.57 11 6 0.03 -0.09 0.05 0.06 0.02 -0.02 -0.07 0.01 0.04 12 1 0.07 -0.17 0.03 0.05 0.03 -0.02 -0.08 0.02 0.03 13 1 -0.09 -0.07 0.06 0.07 0.02 -0.04 -0.08 0.02 0.03 14 1 0.05 -0.11 0.04 0.07 0.01 -0.02 -0.04 0.00 0.03 15 8 0.00 -0.06 0.02 0.03 -0.03 -0.02 -0.12 0.27 -0.18 16 8 -0.20 0.00 0.02 -0.13 -0.08 0.04 -0.06 -0.07 0.06 17 1 -0.15 -0.01 -0.10 0.06 -0.03 -0.05 -0.14 0.00 0.36 18 8 0.14 0.01 -0.12 -0.22 0.25 0.14 0.06 -0.02 -0.04 19 8 -0.01 0.14 0.04 0.02 0.05 -0.09 0.18 -0.15 0.07 20 1 0.06 0.29 0.02 -0.16 -0.11 -0.25 0.21 -0.26 0.22 10 11 12 A A A Frequencies -- 301.6561 355.3169 416.0506 Red. masses -- 2.8157 2.5510 2.4627 Frc consts -- 0.1510 0.1898 0.2512 IR Inten -- 2.0208 3.9691 16.8585 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.23 -0.09 0.14 -0.09 -0.16 -0.01 -0.01 0.06 2 6 0.20 0.00 -0.04 0.09 -0.02 -0.03 -0.02 -0.01 0.01 3 1 0.11 0.02 -0.03 0.18 0.03 0.00 -0.01 -0.10 -0.05 4 1 0.37 0.25 -0.02 0.14 0.05 0.04 -0.03 -0.02 0.07 5 6 -0.05 -0.02 -0.01 -0.01 -0.06 0.02 -0.02 0.07 -0.06 6 1 -0.16 -0.03 -0.01 0.07 -0.10 0.00 -0.10 0.11 -0.04 7 6 -0.06 0.01 -0.08 0.05 0.02 0.12 -0.02 0.06 -0.08 8 1 0.00 0.04 -0.10 0.16 0.02 0.08 0.02 0.15 -0.17 9 6 -0.10 0.07 0.06 -0.01 0.11 0.14 0.06 0.01 0.20 10 1 -0.04 0.10 0.52 -0.10 0.06 -0.71 -0.03 -0.05 -0.78 11 6 -0.15 0.02 0.03 -0.11 -0.02 -0.01 0.06 -0.01 -0.01 12 1 -0.13 -0.04 0.01 -0.10 -0.15 -0.11 -0.04 0.02 -0.12 13 1 -0.23 0.03 0.04 -0.34 0.01 -0.02 -0.04 0.03 -0.09 14 1 -0.15 0.01 0.03 0.00 -0.15 -0.08 0.25 -0.13 -0.11 15 8 0.03 -0.12 0.07 -0.07 0.01 -0.06 0.05 -0.02 0.01 16 8 0.10 0.03 -0.07 -0.06 -0.05 -0.03 0.00 0.01 0.00 17 1 0.04 -0.02 -0.13 0.09 0.01 -0.05 -0.15 -0.05 0.03 18 8 -0.01 0.01 -0.07 0.11 -0.04 0.05 -0.08 0.01 -0.12 19 8 0.00 -0.01 0.09 0.00 0.08 -0.09 0.01 -0.09 0.13 20 1 -0.01 0.05 0.02 0.03 0.10 -0.05 0.02 -0.08 0.14 13 14 15 A A A Frequencies -- 436.3644 475.9733 507.7600 Red. masses -- 3.5958 1.1793 3.8278 Frc consts -- 0.4034 0.1574 0.5815 IR Inten -- 1.8521 132.7155 6.9502 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.09 -0.22 0.00 0.02 0.02 0.08 0.12 0.04 2 6 0.08 0.11 0.06 0.00 0.02 0.02 0.06 0.15 0.12 3 1 0.19 0.23 0.12 0.01 0.00 0.01 0.09 0.21 0.15 4 1 0.24 0.33 0.17 0.00 0.02 0.03 0.09 0.19 0.10 5 6 -0.18 0.02 0.11 0.00 0.03 0.00 0.10 0.10 0.06 6 1 -0.22 0.04 0.12 0.01 0.04 0.00 0.16 0.19 0.12 7 6 -0.06 0.04 0.01 0.00 0.01 0.00 0.04 0.11 0.05 8 1 -0.13 0.08 0.00 0.02 0.02 -0.03 -0.08 0.17 0.01 9 6 0.09 -0.11 0.02 0.00 0.00 -0.01 0.04 0.10 -0.12 10 1 0.17 -0.11 0.10 0.00 0.00 -0.01 0.09 0.12 0.10 11 6 0.20 -0.03 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 12 1 0.11 0.13 0.01 0.00 0.01 0.00 0.09 -0.12 0.04 13 1 0.38 -0.03 -0.06 0.01 0.00 0.00 -0.11 0.00 0.06 14 1 0.25 0.00 -0.02 -0.01 0.01 0.00 -0.16 0.04 0.05 15 8 -0.23 -0.05 -0.02 -0.01 0.01 -0.02 0.12 -0.08 -0.11 16 8 0.00 -0.07 -0.09 -0.04 -0.02 0.02 -0.16 -0.15 -0.08 17 1 -0.04 -0.05 0.01 0.75 0.21 -0.34 -0.55 -0.28 0.07 18 8 0.02 0.03 -0.03 0.00 -0.03 -0.02 -0.04 -0.07 0.01 19 8 0.03 0.03 -0.02 0.01 -0.04 0.06 -0.06 -0.09 0.06 20 1 0.04 0.00 0.02 -0.20 0.17 -0.43 -0.11 0.02 -0.12 16 17 18 A A A Frequencies -- 560.4574 577.9822 673.8005 Red. masses -- 1.1505 3.7053 2.9158 Frc consts -- 0.2129 0.7293 0.7799 IR Inten -- 110.8685 6.3472 15.0277 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 0.01 0.02 -0.15 -0.10 -0.10 0.16 -0.10 2 6 -0.01 0.01 0.01 -0.02 -0.09 -0.08 0.01 0.03 0.07 3 1 -0.02 0.03 0.02 0.02 -0.15 -0.12 -0.10 0.47 0.33 4 1 -0.02 -0.01 -0.03 0.02 -0.04 0.01 -0.06 -0.08 -0.39 5 6 0.02 -0.01 0.01 -0.09 -0.05 -0.03 0.11 -0.19 0.17 6 1 0.01 -0.01 0.02 -0.17 -0.12 -0.07 0.15 -0.03 0.25 7 6 -0.01 -0.04 -0.02 0.11 0.09 0.01 0.07 -0.12 -0.13 8 1 -0.05 -0.04 -0.01 0.26 0.09 -0.01 0.19 -0.09 -0.19 9 6 -0.03 -0.03 0.04 0.16 0.22 -0.13 0.04 0.08 0.01 10 1 -0.06 -0.04 -0.03 0.24 0.23 -0.01 -0.05 0.08 -0.05 11 6 -0.01 0.00 0.00 0.06 -0.01 -0.02 -0.01 0.01 0.00 12 1 -0.06 0.05 -0.01 0.28 -0.31 0.02 0.07 -0.14 -0.02 13 1 0.01 0.01 -0.02 -0.20 -0.02 0.07 -0.18 0.03 0.02 14 1 0.04 0.00 -0.02 -0.13 -0.05 0.05 -0.03 -0.06 -0.01 15 8 -0.01 0.02 0.01 -0.14 0.05 0.06 -0.07 0.03 -0.02 16 8 0.03 -0.01 0.01 0.09 0.06 0.03 -0.01 -0.01 -0.01 17 1 -0.41 -0.14 0.18 -0.21 -0.02 0.18 0.14 0.05 -0.02 18 8 0.01 0.02 -0.02 -0.04 -0.07 0.05 -0.11 0.10 -0.07 19 8 0.04 0.02 0.00 -0.06 -0.13 0.07 0.01 0.00 0.02 20 1 -0.27 0.32 -0.75 -0.21 0.07 -0.32 0.02 -0.10 0.11 19 20 21 A A A Frequencies -- 837.2185 914.5714 948.7772 Red. masses -- 2.9089 2.2783 2.3718 Frc consts -- 1.2013 1.1228 1.2579 IR Inten -- 2.1775 9.3269 41.8593 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.24 0.46 -0.07 0.31 0.56 -0.08 0.12 0.01 2 6 0.01 0.17 0.11 0.09 0.04 -0.05 0.04 -0.04 -0.01 3 1 -0.06 -0.15 -0.06 -0.17 -0.32 -0.23 -0.10 0.11 0.08 4 1 -0.05 0.09 0.29 -0.14 -0.31 -0.08 -0.05 -0.18 -0.31 5 6 -0.03 0.08 -0.14 0.15 0.03 0.00 0.04 0.02 0.01 6 1 -0.25 0.01 -0.17 0.13 -0.30 -0.17 -0.13 0.19 0.11 7 6 0.10 -0.18 -0.17 -0.01 0.03 0.13 0.08 0.13 -0.13 8 1 0.24 -0.39 0.00 -0.06 0.17 0.01 0.15 0.03 -0.05 9 6 0.02 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.07 0.03 10 1 -0.18 0.03 -0.03 0.02 -0.01 0.01 0.30 -0.09 -0.11 11 6 0.00 0.03 0.00 -0.01 0.00 -0.01 -0.12 -0.03 0.00 12 1 0.09 -0.15 -0.03 -0.01 0.03 0.03 -0.36 0.42 0.08 13 1 -0.23 0.05 0.02 0.06 -0.02 0.01 0.36 -0.08 -0.04 14 1 -0.03 -0.09 -0.01 -0.05 0.06 0.02 0.00 0.24 0.01 15 8 -0.07 -0.02 0.06 -0.13 -0.01 0.10 -0.05 0.00 0.04 16 8 0.01 -0.02 -0.04 0.00 -0.05 -0.07 0.00 -0.02 -0.03 17 1 -0.01 -0.01 0.00 0.01 -0.03 -0.04 0.01 0.00 0.02 18 8 0.04 -0.02 0.10 -0.05 0.01 -0.09 0.10 0.04 0.09 19 8 -0.02 0.00 -0.02 0.02 0.02 0.01 -0.08 -0.09 -0.01 20 1 0.02 -0.02 0.06 0.03 -0.01 0.04 -0.03 0.00 0.01 22 23 24 A A A Frequencies -- 973.6353 995.9736 1004.4625 Red. masses -- 1.7134 2.2410 2.8887 Frc consts -- 0.9569 1.3098 1.7172 IR Inten -- 6.7956 5.1216 0.1941 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.09 0.04 0.08 -0.07 0.09 0.00 0.03 0.08 2 6 0.04 -0.04 -0.03 -0.04 0.08 0.04 0.01 0.01 0.00 3 1 -0.08 0.01 0.00 0.10 -0.11 -0.07 -0.01 -0.04 -0.03 4 1 -0.04 -0.17 -0.23 0.04 0.19 0.38 -0.01 -0.02 0.03 5 6 0.03 0.04 0.03 -0.01 -0.09 -0.02 0.00 -0.02 0.01 6 1 0.02 0.11 0.07 0.09 -0.35 -0.17 0.08 -0.11 -0.05 7 6 -0.10 0.01 -0.04 0.08 -0.02 0.09 -0.09 -0.04 0.04 8 1 -0.32 -0.04 0.06 0.22 0.03 0.01 -0.15 -0.05 0.07 9 6 -0.03 0.04 -0.05 0.02 -0.03 -0.08 -0.03 0.03 0.09 10 1 -0.14 0.06 0.06 0.08 -0.03 0.04 -0.21 0.03 -0.01 11 6 0.09 0.01 0.11 -0.06 -0.01 0.09 0.08 -0.01 -0.12 12 1 -0.05 -0.12 -0.23 -0.38 0.24 -0.14 0.48 -0.30 0.19 13 1 -0.35 0.20 -0.18 -0.05 0.12 -0.20 0.10 -0.18 0.25 14 1 0.48 -0.42 -0.14 0.38 -0.15 -0.11 -0.48 0.20 0.14 15 8 0.00 0.00 0.03 0.00 -0.02 -0.05 0.02 0.00 -0.01 16 8 -0.01 -0.02 -0.02 0.01 0.04 0.05 0.00 0.00 0.01 17 1 0.03 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 18 8 0.07 0.03 0.05 0.04 0.12 -0.08 0.15 0.18 -0.03 19 8 -0.05 -0.04 -0.01 -0.07 -0.09 0.01 -0.13 -0.14 -0.02 20 1 -0.02 0.01 -0.01 -0.01 0.04 0.00 -0.02 0.07 -0.02 25 26 27 A A A Frequencies -- 1029.2685 1073.6474 1101.8742 Red. masses -- 6.4172 3.0822 1.8698 Frc consts -- 4.0055 2.0933 1.3375 IR Inten -- 5.4187 9.6207 11.1636 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.39 -0.45 -0.01 0.15 0.27 -0.14 0.23 -0.02 2 6 -0.14 -0.06 -0.03 0.03 0.08 0.07 0.08 -0.05 0.08 3 1 0.20 -0.01 -0.03 -0.07 -0.01 0.03 -0.17 0.33 0.31 4 1 0.10 0.28 0.23 -0.06 -0.05 0.09 -0.02 -0.17 -0.40 5 6 -0.04 0.02 0.03 -0.07 -0.20 -0.04 -0.09 0.03 -0.13 6 1 -0.02 0.08 0.06 0.00 -0.44 -0.19 -0.20 0.29 0.02 7 6 0.09 -0.08 0.06 -0.15 0.06 -0.07 0.01 -0.03 0.15 8 1 0.13 -0.02 0.01 0.05 -0.01 -0.04 0.49 -0.12 0.13 9 6 0.02 -0.05 -0.02 -0.08 0.17 0.00 -0.04 0.01 -0.03 10 1 -0.07 -0.05 0.04 0.20 0.17 -0.06 -0.11 0.02 0.03 11 6 -0.04 0.04 0.01 0.06 -0.14 0.00 0.02 -0.03 0.01 12 1 -0.04 0.00 -0.03 -0.10 0.18 0.06 -0.01 0.00 -0.01 13 1 -0.13 0.06 -0.01 0.51 -0.16 -0.09 0.08 -0.02 -0.03 14 1 -0.02 -0.03 -0.01 0.22 0.11 -0.01 0.06 -0.02 -0.01 15 8 0.12 0.27 0.31 0.10 0.09 0.03 0.02 0.00 0.01 16 8 -0.05 -0.20 -0.29 -0.01 -0.03 -0.05 0.00 0.00 0.00 17 1 0.10 0.00 0.08 0.03 0.01 0.04 -0.05 -0.01 0.03 18 8 0.01 0.06 -0.06 0.00 -0.05 0.05 0.00 0.01 -0.07 19 8 -0.02 -0.03 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 20 1 0.01 0.02 0.01 -0.03 -0.02 -0.05 0.03 0.05 0.00 28 29 30 A A A Frequencies -- 1155.2258 1170.4615 1200.6440 Red. masses -- 2.5234 1.8876 2.2837 Frc consts -- 1.9841 1.5236 1.9396 IR Inten -- 10.6260 1.3648 15.0910 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.19 -0.19 -0.02 0.02 -0.05 0.03 0.13 0.32 2 6 -0.07 -0.02 -0.06 0.01 -0.01 0.03 0.08 0.05 -0.13 3 1 0.14 -0.08 -0.11 -0.03 0.08 0.08 -0.19 -0.37 -0.35 4 1 0.06 0.16 0.11 0.00 -0.02 -0.07 -0.16 -0.29 0.03 5 6 0.10 0.14 0.03 -0.01 0.03 -0.04 -0.17 0.01 0.19 6 1 0.23 0.34 0.15 0.11 0.04 -0.04 -0.29 0.30 0.36 7 6 0.01 -0.14 0.02 -0.13 -0.13 0.04 0.03 -0.08 0.02 8 1 0.10 -0.13 0.00 -0.35 -0.27 0.20 0.18 -0.10 0.01 9 6 -0.08 0.19 -0.01 0.17 0.05 0.01 0.04 0.01 -0.01 10 1 -0.12 0.20 0.00 0.77 0.03 -0.11 0.07 0.01 -0.01 11 6 0.02 -0.16 0.01 -0.08 0.05 0.00 -0.03 0.00 0.00 12 1 -0.15 0.19 0.07 -0.10 0.12 0.04 -0.05 0.05 0.01 13 1 0.50 -0.16 -0.12 -0.04 0.05 0.00 0.03 0.00 -0.02 14 1 0.23 0.15 -0.02 -0.03 0.09 0.00 0.01 0.03 0.00 15 8 -0.06 -0.05 0.02 0.01 -0.01 0.01 0.09 0.02 -0.06 16 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 17 1 -0.02 -0.03 -0.06 0.01 -0.01 -0.05 -0.01 0.01 0.06 18 8 0.00 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.03 0.01 0.04 0.01 0.02 0.00 -0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 1290.5999 1332.2066 1358.9165 Red. masses -- 1.2598 1.3021 1.3062 Frc consts -- 1.2363 1.3616 1.4211 IR Inten -- 1.6199 12.5696 6.0329 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.06 0.01 -0.06 0.06 -0.06 -0.05 0.12 0.18 2 6 -0.02 0.03 -0.01 0.02 -0.03 0.02 0.02 0.01 -0.03 3 1 0.04 -0.08 -0.08 -0.08 0.05 0.06 -0.07 0.09 0.03 4 1 -0.03 0.01 0.07 0.01 -0.04 -0.10 0.03 0.03 0.18 5 6 0.02 -0.01 0.00 -0.05 0.07 0.00 -0.08 -0.08 -0.07 6 1 0.40 0.21 0.12 0.02 -0.23 -0.17 0.66 0.42 0.19 7 6 -0.10 0.01 -0.01 0.00 -0.11 0.02 0.02 0.01 0.00 8 1 0.67 0.08 -0.21 -0.03 0.67 -0.64 -0.25 0.13 -0.06 9 6 -0.05 -0.04 -0.01 0.02 0.01 -0.01 0.07 0.00 0.00 10 1 0.40 -0.06 -0.04 -0.01 0.01 0.00 -0.31 0.01 0.03 11 6 0.03 0.05 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.00 12 1 0.09 -0.12 -0.06 -0.01 0.01 0.01 -0.08 0.11 0.03 13 1 -0.06 0.03 0.06 0.03 0.00 -0.01 -0.06 0.01 -0.05 14 1 -0.04 -0.14 -0.01 0.03 0.02 -0.01 -0.03 0.11 0.03 15 8 -0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.03 18 8 0.01 0.00 0.02 0.01 0.02 0.05 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 -0.02 34 35 36 A A A Frequencies -- 1384.0107 1406.8756 1420.0376 Red. masses -- 1.3653 1.2735 1.1923 Frc consts -- 1.5408 1.4851 1.4165 IR Inten -- 3.4719 2.1215 51.1029 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 -0.25 -0.06 0.09 0.07 -0.08 0.09 0.17 2 6 0.03 -0.01 0.04 0.01 -0.02 -0.02 0.00 -0.04 -0.04 3 1 -0.11 -0.15 -0.04 -0.07 0.09 0.05 -0.02 0.21 0.11 4 1 -0.03 -0.10 -0.23 0.04 0.03 0.09 0.08 0.07 0.17 5 6 -0.10 0.10 0.07 -0.04 0.01 0.00 -0.01 0.03 0.02 6 1 0.61 -0.44 -0.27 0.18 -0.01 -0.02 0.05 -0.10 -0.05 7 6 0.03 0.03 -0.05 0.08 0.00 -0.01 0.02 -0.01 -0.01 8 1 0.16 -0.28 0.19 -0.20 -0.01 0.05 -0.01 -0.01 0.00 9 6 0.01 -0.01 0.00 -0.07 0.00 0.01 -0.04 0.00 0.01 10 1 -0.12 0.00 0.01 0.21 -0.01 -0.01 0.17 0.00 -0.02 11 6 0.00 -0.01 0.00 -0.08 0.06 -0.01 0.05 -0.02 0.01 12 1 -0.04 0.05 -0.01 0.31 -0.30 0.18 -0.12 0.07 -0.15 13 1 -0.04 0.01 -0.02 0.40 -0.14 0.24 -0.13 0.06 -0.08 14 1 -0.03 0.05 0.02 0.39 -0.34 -0.24 -0.21 0.06 0.11 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 -0.01 0.01 0.03 0.02 0.02 0.03 0.07 0.11 0.19 18 8 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.04 0.00 0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 20 1 -0.03 -0.05 -0.01 0.09 0.13 0.02 0.45 0.65 0.07 37 38 39 A A A Frequencies -- 1426.8783 1434.6134 1443.2643 Red. masses -- 1.2676 1.6578 1.1309 Frc consts -- 1.5206 2.0102 1.3880 IR Inten -- 12.3682 35.9781 29.9664 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.24 -0.34 0.01 -0.03 0.13 0.04 -0.04 -0.02 2 6 0.00 0.09 0.09 -0.02 -0.02 -0.02 0.00 0.01 0.01 3 1 0.01 -0.39 -0.19 0.15 0.08 0.03 0.02 -0.02 -0.01 4 1 -0.22 -0.25 -0.33 0.03 0.06 0.00 -0.03 -0.04 -0.03 5 6 0.00 -0.05 -0.04 0.04 0.01 0.02 0.01 -0.01 -0.02 6 1 0.02 0.16 0.07 -0.08 -0.08 -0.03 0.03 0.06 0.02 7 6 0.01 0.00 0.01 -0.14 0.02 -0.01 0.02 -0.01 0.01 8 1 -0.15 0.11 -0.05 0.36 -0.07 -0.01 -0.11 0.03 0.00 9 6 0.00 0.00 0.00 0.16 -0.02 -0.02 -0.03 0.01 0.00 10 1 -0.03 0.00 0.01 -0.53 0.01 0.05 0.12 0.00 -0.01 11 6 -0.01 0.00 0.00 -0.09 0.01 -0.01 0.02 0.00 0.00 12 1 0.03 -0.02 0.03 0.12 0.01 0.29 -0.01 -0.01 -0.05 13 1 0.02 -0.01 0.01 0.08 -0.06 0.08 -0.01 0.01 -0.02 14 1 0.05 0.00 -0.02 0.31 0.04 -0.14 -0.05 0.00 0.02 15 8 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.00 -0.05 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.02 -0.04 17 1 0.03 0.03 0.03 0.08 0.17 0.32 0.21 0.43 0.79 18 8 -0.02 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 19 8 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 20 1 0.30 0.43 0.05 0.17 0.26 0.01 -0.19 -0.23 -0.07 40 41 42 A A A Frequencies -- 1477.1640 1488.6769 1493.6979 Red. masses -- 1.0835 1.0650 1.0495 Frc consts -- 1.3929 1.3906 1.3797 IR Inten -- 7.6167 6.4755 9.3774 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.01 -0.02 -0.03 -0.38 0.46 -0.30 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 0.03 3 1 -0.01 0.01 0.00 -0.08 0.04 0.02 -0.22 -0.39 -0.18 4 1 -0.01 -0.01 0.01 -0.02 -0.04 0.08 0.32 0.44 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.07 0.07 7 6 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.01 9 6 -0.03 0.01 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 10 1 0.05 0.01 0.00 0.17 -0.03 -0.03 0.01 0.00 -0.01 11 6 0.05 -0.02 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 12 1 -0.08 0.55 0.34 0.32 -0.04 0.43 0.01 0.01 0.02 13 1 -0.40 -0.22 0.53 -0.37 0.17 -0.29 -0.02 0.01 0.00 14 1 0.09 -0.24 -0.09 0.37 0.53 -0.03 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 0.01 0.00 -0.01 -0.01 0.02 0.03 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 43 44 45 A A A Frequencies -- 1505.2377 3007.3999 3011.2964 Red. masses -- 1.0642 1.0778 1.0486 Frc consts -- 1.4206 5.7437 5.6025 IR Inten -- 2.3217 12.3999 14.6872 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.08 0.40 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.65 -0.11 -0.09 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.14 0.24 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.07 0.01 0.01 0.00 0.06 -0.11 0.00 -0.01 0.03 7 6 0.02 0.00 0.00 -0.01 -0.05 -0.06 0.00 0.01 0.02 8 1 -0.05 0.02 -0.01 0.13 0.61 0.72 -0.03 -0.16 -0.19 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 12 1 0.03 0.00 0.04 0.06 0.04 -0.04 0.21 0.15 -0.16 13 1 -0.05 0.02 -0.03 -0.02 -0.08 -0.05 -0.06 -0.31 -0.16 14 1 0.03 0.05 0.00 0.08 -0.04 0.21 0.28 -0.14 0.78 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 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3042.8367 3070.3267 3072.4023 Red. masses -- 1.0848 1.0355 1.0862 Frc consts -- 5.9176 5.7514 6.0410 IR Inten -- 25.9277 10.2873 16.1761 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 -0.01 0.42 0.32 -0.04 0.02 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 3 1 0.00 0.03 -0.04 0.04 -0.32 0.54 0.00 -0.01 0.02 4 1 -0.04 0.02 0.00 -0.47 0.31 -0.01 -0.02 0.01 0.00 5 6 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.49 0.85 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.09 0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.08 12 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.32 -0.22 0.20 13 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.11 0.70 0.32 14 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.16 -0.09 0.42 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 -- 3121.9637 3149.4339 3153.5688 Red. masses -- 1.1013 1.1027 1.1022 Frc consts -- 6.3244 6.4444 6.4585 IR Inten -- 17.5213 12.5400 13.4601 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.32 -0.23 0.02 0.59 0.45 -0.05 2 6 0.00 0.00 0.00 -0.01 0.07 -0.06 -0.09 -0.01 0.01 3 1 0.00 0.00 0.00 0.04 -0.38 0.66 -0.02 0.02 -0.03 4 1 0.00 0.00 0.00 0.41 -0.26 -0.01 0.54 -0.38 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.04 0.07 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.09 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 11 6 -0.05 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.61 0.41 -0.42 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.07 0.46 0.23 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3207.9538 3746.7174 3801.7521 Red. masses -- 1.0887 1.0680 1.0675 Frc consts -- 6.6010 8.8331 9.0908 IR Inten -- 11.7957 46.8795 45.8480 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.03 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 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 0.01 -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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.99 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -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 0.02 -0.05 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.39 0.86 -0.31 -0.03 0.07 -0.03 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 0.05 -0.03 -0.03 20 1 0.00 0.00 0.00 0.07 -0.04 -0.04 -0.76 0.42 0.49 ------------------- - 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 -- 847.107841538.641521829.22721 X 0.99964 -0.00211 -0.02676 Y 0.00378 0.99805 0.06237 Z 0.02658 -0.06245 0.99769 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10225 0.05629 0.04735 Rotational constants (GHZ): 2.13047 1.17294 0.98661 Zero-point vibrational energy 430774.2 (Joules/Mol) 102.95751 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.72 110.24 138.27 197.91 228.99 (Kelvin) 258.83 323.42 377.50 384.99 434.02 511.22 598.60 627.83 684.82 730.55 806.37 831.59 969.45 1204.57 1315.86 1365.08 1400.84 1432.98 1445.20 1480.89 1544.74 1585.35 1662.11 1684.03 1727.46 1856.88 1916.75 1955.18 1991.28 2024.18 2043.11 2052.96 2064.09 2076.53 2125.31 2141.87 2149.10 2165.70 4326.97 4332.58 4377.96 4417.51 4420.50 4491.80 4531.33 4537.28 4615.52 5390.68 5469.87 Zero-point correction= 0.164073 (Hartree/Particle) Thermal correction to Energy= 0.175384 Thermal correction to Enthalpy= 0.176328 Thermal correction to Gibbs Free Energy= 0.126667 Sum of electronic and zero-point Energies= -497.674409 Sum of electronic and thermal Energies= -497.663098 Sum of electronic and thermal Enthalpies= -497.662154 Sum of electronic and thermal Free Energies= -497.711816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.055 40.056 104.522 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.257 Vibrational 108.278 34.094 33.273 Vibration 1 0.596 1.975 4.565 Vibration 2 0.599 1.965 3.976 Vibration 3 0.603 1.952 3.532 Vibration 4 0.614 1.916 2.838 Vibration 5 0.621 1.892 2.560 Vibration 6 0.629 1.867 2.329 Vibration 7 0.649 1.803 1.920 Vibration 8 0.670 1.742 1.646 Vibration 9 0.673 1.733 1.612 Vibration 10 0.694 1.671 1.408 Vibration 11 0.731 1.564 1.143 Vibration 12 0.779 1.435 0.905 Vibration 13 0.797 1.391 0.838 Vibration 14 0.833 1.303 0.721 Vibration 15 0.863 1.233 0.639 Vibration 16 0.916 1.117 0.523 Vibration 17 0.935 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.546394D-58 -58.262494 -134.154350 Total V=0 0.160619D+18 17.205796 39.617809 Vib (Bot) 0.801096D-72 -72.096315 -166.007901 Vib (Bot) 1 0.363712D+01 0.560758 1.291193 Vib (Bot) 2 0.268921D+01 0.429625 0.989247 Vib (Bot) 3 0.213703D+01 0.329812 0.759419 Vib (Bot) 4 0.147921D+01 0.170031 0.391511 Vib (Bot) 5 0.127057D+01 0.103998 0.239465 Vib (Bot) 6 0.111650D+01 0.047860 0.110203 Vib (Bot) 7 0.878185D+00 -0.056414 -0.129898 Vib (Bot) 8 0.739407D+00 -0.131116 -0.301906 Vib (Bot) 9 0.723135D+00 -0.140781 -0.324159 Vib (Bot) 10 0.629854D+00 -0.200760 -0.462268 Vib (Bot) 11 0.517453D+00 -0.286129 -0.658837 Vib (Bot) 12 0.423309D+00 -0.373343 -0.859653 Vib (Bot) 13 0.397306D+00 -0.400875 -0.923048 Vib (Bot) 14 0.352589D+00 -0.452731 -1.042451 Vib (Bot) 15 0.321447D+00 -0.492891 -1.134923 Vib (Bot) 16 0.277190D+00 -0.557222 -1.283052 Vib (Bot) 17 0.264178D+00 -0.578104 -1.331133 Vib (V=0) 0.235491D+04 3.371974 7.764258 Vib (V=0) 1 0.417133D+01 0.620274 1.428235 Vib (V=0) 2 0.323530D+01 0.509914 1.174121 Vib (V=0) 3 0.269475D+01 0.430518 0.991305 Vib (V=0) 4 0.206143D+01 0.314169 0.723402 Vib (V=0) 5 0.186541D+01 0.270775 0.623481 Vib (V=0) 6 0.172335D+01 0.236373 0.544269 Vib (V=0) 7 0.151055D+01 0.179135 0.412473 Vib (V=0) 8 0.139259D+01 0.143824 0.331168 Vib (V=0) 9 0.137916D+01 0.139615 0.321475 Vib (V=0) 10 0.130419D+01 0.115340 0.265579 Vib (V=0) 11 0.121955D+01 0.086201 0.198485 Vib (V=0) 12 0.115513D+01 0.062629 0.144210 Vib (V=0) 13 0.113863D+01 0.056384 0.129829 Vib (V=0) 14 0.111182D+01 0.046033 0.105995 Vib (V=0) 15 0.109441D+01 0.039182 0.090219 Vib (V=0) 16 0.107169D+01 0.030071 0.069241 Vib (V=0) 17 0.106550D+01 0.027553 0.063444 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.552737D+06 5.742518 13.222637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004153 -0.000003268 0.000004791 2 6 -0.000005556 0.000002982 -0.000006592 3 1 -0.000002192 -0.000002261 0.000001056 4 1 0.000000279 -0.000001120 0.000001021 5 6 0.000010222 0.000005299 0.000001362 6 1 -0.000003318 -0.000001232 0.000002824 7 6 -0.000008332 -0.000025162 0.000027505 8 1 0.000000657 0.000001903 -0.000006328 9 6 0.000002428 0.000006880 -0.000002323 10 1 0.000000594 0.000000613 0.000002657 11 6 0.000003683 -0.000002353 0.000003529 12 1 0.000000021 0.000001048 0.000000564 13 1 -0.000000386 0.000001042 -0.000001069 14 1 -0.000001826 -0.000000281 0.000000528 15 8 -0.000003609 -0.000001851 0.000004167 16 8 -0.000000640 0.000000439 -0.000007552 17 1 0.000001474 -0.000000801 -0.000000094 18 8 0.000002339 0.000020238 -0.000016186 19 8 0.000002495 -0.000009248 -0.000007643 20 1 -0.000002485 0.000007134 -0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027505 RMS 0.000006946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029033 RMS 0.000004078 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 --- 0.00035 0.00103 0.00155 0.00589 0.00692 Eigenvalues --- 0.01272 0.01798 0.02508 0.03845 0.04214 Eigenvalues --- 0.04437 0.04497 0.05212 0.05499 0.05625 Eigenvalues --- 0.05737 0.06478 0.06783 0.07695 0.11161 Eigenvalues --- 0.12061 0.12410 0.13596 0.13711 0.14217 Eigenvalues --- 0.14697 0.16355 0.17158 0.19075 0.19772 Eigenvalues --- 0.19872 0.20552 0.22932 0.26408 0.28845 Eigenvalues --- 0.29425 0.31116 0.31624 0.32202 0.33222 Eigenvalues --- 0.33470 0.33935 0.34428 0.34562 0.34758 Eigenvalues --- 0.35122 0.35428 0.35487 0.36428 0.37235 Eigenvalues --- 0.45595 0.50396 0.51660 0.52660 Angle between quadratic step and forces= 79.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046795 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00000 0.00000 0.00001 0.00001 2.05615 R2 2.05788 0.00000 0.00000 0.00001 0.00001 2.05789 R3 2.05618 0.00000 0.00000 -0.00001 -0.00001 2.05617 R4 2.86563 0.00000 0.00000 -0.00002 -0.00002 2.86561 R5 2.06883 0.00000 0.00000 -0.00001 -0.00001 2.06882 R6 2.89624 0.00000 0.00000 0.00000 0.00000 2.89624 R7 2.69484 0.00001 0.00000 0.00003 0.00003 2.69487 R8 2.07283 0.00000 0.00000 0.00001 0.00001 2.07284 R9 2.80138 0.00001 0.00000 0.00004 0.00004 2.80142 R10 2.71523 -0.00003 0.00000 -0.00013 -0.00013 2.71510 R11 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R12 2.80031 0.00000 0.00000 0.00001 0.00001 2.80032 R13 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 R14 2.06372 0.00000 0.00000 0.00002 0.00002 2.06374 R15 2.07105 0.00000 0.00000 -0.00001 -0.00001 2.07104 R16 2.68392 0.00000 0.00000 0.00002 0.00002 2.68394 R17 1.82816 0.00000 0.00000 0.00000 0.00000 1.82816 R18 2.69911 0.00000 0.00000 0.00002 0.00002 2.69912 R19 1.82335 0.00000 0.00000 0.00001 0.00001 1.82336 A1 1.88899 0.00000 0.00000 -0.00006 -0.00006 1.88893 A2 1.89296 0.00000 0.00000 0.00007 0.00007 1.89302 A3 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A4 1.90302 0.00000 0.00000 -0.00002 -0.00002 1.90300 A5 1.93163 0.00000 0.00000 -0.00004 -0.00004 1.93158 A6 1.91770 0.00000 0.00000 0.00005 0.00005 1.91775 A7 1.93357 0.00000 0.00000 0.00001 0.00001 1.93358 A8 1.98727 0.00000 0.00000 0.00003 0.00003 1.98730 A9 1.81785 0.00000 0.00000 -0.00002 -0.00002 1.81783 A10 1.88286 0.00000 0.00000 0.00001 0.00001 1.88287 A11 1.89342 0.00000 0.00000 -0.00003 -0.00003 1.89340 A12 1.94722 0.00000 0.00000 -0.00001 -0.00001 1.94722 A13 1.90191 0.00000 0.00000 -0.00003 -0.00003 1.90188 A14 1.97895 0.00000 0.00000 -0.00003 -0.00003 1.97893 A15 1.95321 0.00000 0.00000 0.00002 0.00002 1.95323 A16 1.90028 0.00000 0.00000 -0.00005 -0.00005 1.90023 A17 1.85815 0.00000 0.00000 0.00007 0.00007 1.85822 A18 1.86687 0.00000 0.00000 0.00003 0.00003 1.86689 A19 2.08331 0.00000 0.00000 0.00002 0.00002 2.08332 A20 2.10792 0.00000 0.00000 -0.00005 -0.00005 2.10787 A21 2.09147 0.00000 0.00000 0.00004 0.00004 2.09150 A22 1.94580 0.00000 0.00000 0.00001 0.00001 1.94581 A23 1.94171 0.00000 0.00000 -0.00003 -0.00003 1.94169 A24 1.94418 0.00000 0.00000 0.00000 0.00000 1.94417 A25 1.90048 0.00000 0.00000 -0.00002 -0.00002 1.90046 A26 1.87389 0.00000 0.00000 0.00005 0.00005 1.87394 A27 1.85406 0.00000 0.00000 -0.00001 -0.00001 1.85405 A28 1.91020 0.00000 0.00000 -0.00001 -0.00001 1.91019 A29 1.77313 0.00000 0.00000 -0.00001 -0.00001 1.77313 A30 1.90323 -0.00001 0.00000 -0.00003 -0.00003 1.90320 A31 1.76906 -0.00001 0.00000 -0.00003 -0.00003 1.76903 D1 -1.00464 0.00000 0.00000 -0.00119 -0.00119 -1.00583 D2 1.12122 0.00000 0.00000 -0.00115 -0.00115 1.12007 D3 -3.03715 0.00000 0.00000 -0.00116 -0.00116 -3.03830 D4 -3.09693 0.00000 0.00000 -0.00109 -0.00109 -3.09802 D5 -0.97107 0.00000 0.00000 -0.00105 -0.00105 -0.97212 D6 1.15375 0.00000 0.00000 -0.00105 -0.00105 1.15269 D7 1.08364 0.00000 0.00000 -0.00107 -0.00107 1.08257 D8 -3.07368 0.00000 0.00000 -0.00103 -0.00103 -3.07471 D9 -0.94886 0.00000 0.00000 -0.00104 -0.00104 -0.94990 D10 3.07196 0.00000 0.00000 -0.00007 -0.00007 3.07189 D11 -1.09192 0.00000 0.00000 -0.00018 -0.00018 -1.09209 D12 1.02171 0.00000 0.00000 -0.00015 -0.00015 1.02156 D13 -1.05755 0.00000 0.00000 -0.00002 -0.00002 -1.05757 D14 1.06177 0.00000 0.00000 -0.00013 -0.00013 1.06163 D15 -3.10780 0.00000 0.00000 -0.00010 -0.00010 -3.10790 D16 1.02047 0.00000 0.00000 -0.00006 -0.00006 1.02042 D17 3.13978 0.00000 0.00000 -0.00016 -0.00016 3.13962 D18 -1.02978 0.00000 0.00000 -0.00014 -0.00014 -1.02991 D19 3.02996 0.00000 0.00000 -0.00008 -0.00008 3.02988 D20 0.96964 0.00000 0.00000 -0.00007 -0.00007 0.96957 D21 -1.10209 0.00000 0.00000 -0.00007 -0.00007 -1.10215 D22 0.00916 0.00000 0.00000 0.00002 0.00002 0.00919 D23 3.11703 0.00000 0.00000 0.00004 0.00004 3.11707 D24 2.12939 0.00000 0.00000 -0.00007 -0.00007 2.12931 D25 -1.04593 0.00000 0.00000 -0.00005 -0.00005 -1.04599 D26 -2.15236 0.00000 0.00000 0.00000 0.00000 -2.15236 D27 0.95551 0.00000 0.00000 0.00002 0.00002 0.95553 D28 1.36257 0.00000 0.00000 0.00004 0.00004 1.36260 D29 -0.71374 0.00000 0.00000 0.00002 0.00002 -0.71372 D30 -2.74335 0.00000 0.00000 0.00003 0.00003 -2.74332 D31 2.70226 0.00000 0.00000 0.00074 0.00074 2.70300 D32 0.57711 0.00000 0.00000 0.00077 0.00077 0.57788 D33 -1.48802 0.00000 0.00000 0.00081 0.00081 -1.48721 D34 -0.47321 0.00000 0.00000 0.00076 0.00076 -0.47246 D35 -2.59837 0.00000 0.00000 0.00079 0.00079 -2.59758 D36 1.61969 0.00000 0.00000 0.00083 0.00083 1.62052 D37 1.60974 0.00000 0.00000 0.00007 0.00007 1.60981 D38 -1.64488 0.00001 0.00000 0.00028 0.00028 -1.64460 Item Value Threshold Converged? 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Job cpu time: 2 days 18 hours 16 minutes 1.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 20:13:25 2017.