Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105291/Gau-12343.inp" -scrdir="/scratch/8105291/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12352. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p23.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 0.47548 2.3192 1.70182 6 0.99992 2.10533 0.76358 1 0.55469 2.7166 -0.02709 1 2.04589 2.40443 0.8809 6 0.90707 0.61975 0.44542 1 1.52236 0.03716 1.13445 6 -0.52451 0.03861 0.45168 1 -0.87684 0.09669 1.49398 6 -1.52125 0.73704 -0.48175 1 -1.16103 0.65067 -1.51405 1 -1.5243 1.80503 -0.23323 6 -2.94882 0.18621 -0.3682 1 -3.32405 0.26843 0.65979 1 -2.99473 -0.86697 -0.65907 1 -3.62694 0.75105 -1.01803 8 1.51685 0.4439 -0.87955 8 2.00916 -0.7742 -1.05299 8 -0.53511 -1.32816 0.03914 8 0.29965 -2.10847 0.93448 1 1.11058 -2.16847 0.38749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(2,3) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5221 estimate D2E/DX2 ! ! R5 R(5,6) 1.0921 estimate D2E/DX2 ! ! R6 R(5,7) 1.5451 estimate D2E/DX2 ! ! R7 R(5,16) 1.4691 estimate D2E/DX2 ! ! R8 R(7,8) 1.1018 estimate D2E/DX2 ! ! R9 R(7,9) 1.5338 estimate D2E/DX2 ! ! R10 R(7,18) 1.4277 estimate D2E/DX2 ! ! R11 R(9,10) 1.0967 estimate D2E/DX2 ! ! R12 R(9,11) 1.0965 estimate D2E/DX2 ! ! R13 R(9,12) 1.5344 estimate D2E/DX2 ! ! R14 R(12,13) 1.0974 estimate D2E/DX2 ! ! R15 R(12,14) 1.0936 estimate D2E/DX2 ! ! R16 R(12,15) 1.096 estimate D2E/DX2 ! ! R17 R(16,17) 1.3252 estimate D2E/DX2 ! ! R18 R(18,19) 1.4517 estimate D2E/DX2 ! ! R19 R(19,20) 0.98 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3566 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1979 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8907 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2864 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6792 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3351 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7568 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.01 estimate D2E/DX2 ! ! A9 A(2,5,16) 106.2618 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.5907 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.7421 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.0728 estimate D2E/DX2 ! ! A13 A(5,7,8) 106.2786 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.3645 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.4556 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.1147 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.7508 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.7883 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.8753 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.9012 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.3348 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9143 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.3022 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.2869 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1339 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.4147 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.2901 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8761 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.772 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.2196 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.4734 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.3963 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.4675 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -70.9499 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 52.6247 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 174.6702 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 168.7697 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -67.6557 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 54.3898 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 48.2775 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 171.8522 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -66.1024 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -66.4045 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 55.934 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 175.2635 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 58.3121 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -179.3494 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -60.0199 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 173.6315 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -64.0299 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 55.2995 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 153.6276 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 35.8668 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -81.2401 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 60.8016 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -54.8917 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -176.0476 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -178.9343 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 65.3724 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -55.7835 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -62.1428 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -177.8361 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 61.008 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 59.1937 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -57.6448 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -175.3703 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 57.7851 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -62.5529 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 177.2442 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.8534 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.8086 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -60.3943 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -62.5876 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.0744 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 56.8715 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -99.8471 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.475481 2.319202 1.701820 2 6 0 0.999917 2.105333 0.763582 3 1 0 0.554692 2.716596 -0.027088 4 1 0 2.045886 2.404431 0.880904 5 6 0 0.907072 0.619751 0.445420 6 1 0 1.522360 0.037164 1.134445 7 6 0 -0.524510 0.038607 0.451684 8 1 0 -0.876841 0.096693 1.493975 9 6 0 -1.521252 0.737040 -0.481752 10 1 0 -1.161030 0.650673 -1.514045 11 1 0 -1.524297 1.805027 -0.233226 12 6 0 -2.948816 0.186206 -0.368202 13 1 0 -3.324047 0.268432 0.659788 14 1 0 -2.994726 -0.866967 -0.659071 15 1 0 -3.626943 0.751052 -1.018029 16 8 0 1.516846 0.443902 -0.879548 17 8 0 2.009161 -0.774198 -1.052994 18 8 0 -0.535105 -1.328163 0.039142 19 8 0 0.299650 -2.108474 0.934480 20 1 0 1.110584 -2.168467 0.387494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095930 0.000000 3 H 1.775759 1.094087 0.000000 4 H 1.774074 1.094201 1.773572 0.000000 5 C 2.157069 1.522104 2.178117 2.161395 0.000000 6 H 2.574018 2.165135 3.076507 2.437687 1.092127 7 C 2.786384 2.586989 2.926692 3.519700 1.545055 8 H 2.609889 2.844350 3.350643 3.774102 2.134339 9 C 3.355319 3.127199 2.904291 4.166713 2.601954 10 H 3.975418 3.460247 3.069655 4.369869 2.849124 11 H 2.829822 2.730470 2.279396 3.787714 2.788726 12 C 4.534366 4.533925 4.335182 5.606054 3.964570 13 H 4.441610 4.699111 4.637879 5.783387 4.251088 14 H 5.269518 5.178386 5.083276 6.203333 4.319058 15 H 5.165903 5.139654 4.725611 6.206496 4.766153 16 O 3.356285 2.393208 2.611047 2.687517 1.469111 17 O 4.417046 3.551087 3.918368 3.720886 2.324422 18 O 4.133891 3.830144 4.189525 4.615445 2.457500 19 O 4.497115 4.275015 4.926557 4.839269 2.837491 20 H 4.719108 4.291743 4.934038 4.693574 2.796235 6 7 8 9 10 6 H 0.000000 7 C 2.157740 0.000000 8 H 2.426720 1.101763 0.000000 9 C 3.516460 1.533821 2.174582 0.000000 10 H 3.819879 2.154965 3.071781 1.096744 0.000000 11 H 3.778622 2.142175 2.514126 1.096527 1.762099 12 C 4.719277 2.563447 2.787256 1.534357 2.173675 13 H 4.875084 2.816653 2.591173 2.184669 3.090356 14 H 4.943503 2.855838 3.170124 2.185270 2.529160 15 H 5.626553 3.506098 3.781721 2.172953 2.517307 16 O 2.054662 2.470542 3.388791 3.078021 2.759775 17 O 2.383311 3.056828 3.946455 3.882522 3.506128 18 O 2.701290 1.427713 2.064833 2.347100 2.592289 19 O 2.477654 2.349955 2.561235 3.663106 3.967588 20 H 2.364805 2.747513 3.210157 4.015485 4.089454 11 12 13 14 15 11 H 0.000000 12 C 2.160568 0.000000 13 H 2.529367 1.097416 0.000000 14 H 3.079457 1.093566 1.771150 0.000000 15 H 2.479496 1.095985 1.771931 1.773847 0.000000 16 O 3.393957 4.502224 5.082774 4.703325 5.154812 17 O 4.450814 5.096357 5.697702 5.020226 5.838945 18 O 3.296902 2.878410 3.272998 2.598064 3.873010 19 O 4.472785 4.185101 4.342386 3.864409 5.235199 20 H 4.807967 4.753345 5.067403 4.432017 5.739621 16 17 18 19 20 16 O 0.000000 17 O 1.325226 0.000000 18 O 2.862640 2.823637 0.000000 19 O 3.359596 2.941560 1.451665 0.000000 20 H 2.931709 2.196914 1.880360 0.980003 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 0.475481 2.319202 1.701820 2 6 0 0.999917 2.105333 0.763582 3 1 0 0.554692 2.716596 -0.027088 4 1 0 2.045886 2.404431 0.880904 5 6 0 0.907072 0.619751 0.445420 6 1 0 1.522360 0.037164 1.134445 7 6 0 -0.524510 0.038607 0.451684 8 1 0 -0.876841 0.096693 1.493975 9 6 0 -1.521252 0.737040 -0.481752 10 1 0 -1.161030 0.650673 -1.514045 11 1 0 -1.524297 1.805027 -0.233226 12 6 0 -2.948816 0.186206 -0.368202 13 1 0 -3.324047 0.268432 0.659788 14 1 0 -2.994726 -0.866967 -0.659071 15 1 0 -3.626943 0.751052 -1.018029 16 8 0 1.516846 0.443902 -0.879548 17 8 0 2.009161 -0.774198 -1.052994 18 8 0 -0.535105 -1.328163 0.039142 19 8 0 0.299650 -2.108474 0.934480 20 1 0 1.110584 -2.168467 0.387494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8275426 1.3218769 0.9797749 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8205095698 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8082647654 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-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) = -497.863137279 A.U. after 19 cycles NFock= 19 Conv=0.62D-08 -V/T= 2.0064 = 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 ********************************************************************** 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 -- -19.38138 -19.33635 -19.31819 -19.30833 -10.36886 Alpha occ. eigenvalues -- -10.36107 -10.30712 -10.30174 -10.28170 -1.30144 Alpha occ. eigenvalues -- -1.22469 -1.02877 -0.99496 -0.88994 -0.86079 Alpha occ. eigenvalues -- -0.79118 -0.73430 -0.68301 -0.64186 -0.62249 Alpha occ. eigenvalues -- -0.61278 -0.57320 -0.55947 -0.55123 -0.54112 Alpha occ. eigenvalues -- -0.51255 -0.50592 -0.49538 -0.48532 -0.47069 Alpha occ. eigenvalues -- -0.45064 -0.43424 -0.42574 -0.39473 -0.38899 Alpha occ. eigenvalues -- -0.37771 -0.35576 Alpha virt. eigenvalues -- 0.02644 0.03288 0.03798 0.04252 0.05294 Alpha virt. eigenvalues -- 0.05614 0.05860 0.06176 0.07127 0.07473 Alpha virt. eigenvalues -- 0.08032 0.09474 0.09992 0.10706 0.11104 Alpha virt. eigenvalues -- 0.11516 0.11699 0.12060 0.12392 0.12749 Alpha virt. eigenvalues -- 0.13275 0.13707 0.14598 0.14784 0.14900 Alpha virt. eigenvalues -- 0.15491 0.15839 0.16421 0.16754 0.16900 Alpha virt. eigenvalues -- 0.17953 0.19268 0.19830 0.20319 0.20904 Alpha virt. eigenvalues -- 0.21067 0.21365 0.21751 0.22237 0.22931 Alpha virt. eigenvalues -- 0.23262 0.24018 0.24111 0.24858 0.25215 Alpha virt. eigenvalues -- 0.25586 0.26530 0.27264 0.27863 0.28005 Alpha virt. eigenvalues -- 0.28405 0.28883 0.29070 0.29253 0.29979 Alpha virt. eigenvalues -- 0.30545 0.31830 0.32069 0.32301 0.32969 Alpha virt. eigenvalues -- 0.33641 0.34114 0.34493 0.34920 0.35666 Alpha virt. eigenvalues -- 0.35786 0.36212 0.37153 0.37454 0.37873 Alpha virt. eigenvalues -- 0.38140 0.38561 0.39049 0.39920 0.40453 Alpha virt. eigenvalues -- 0.40759 0.41056 0.41994 0.42170 0.42572 Alpha virt. eigenvalues -- 0.42819 0.43189 0.43559 0.43897 0.44423 Alpha virt. eigenvalues -- 0.44559 0.45746 0.46121 0.46612 0.47027 Alpha virt. eigenvalues -- 0.47687 0.48171 0.48862 0.49380 0.50032 Alpha virt. eigenvalues -- 0.50491 0.51292 0.51950 0.52597 0.52769 Alpha virt. eigenvalues -- 0.53431 0.53558 0.54348 0.54519 0.54832 Alpha virt. eigenvalues -- 0.55039 0.55938 0.56892 0.57309 0.57975 Alpha virt. eigenvalues -- 0.58741 0.59412 0.60529 0.60686 0.61353 Alpha virt. eigenvalues -- 0.62041 0.62465 0.63485 0.64109 0.64435 Alpha virt. eigenvalues -- 0.66062 0.66656 0.67096 0.67928 0.68429 Alpha virt. eigenvalues -- 0.70106 0.70443 0.71726 0.72505 0.72895 Alpha virt. eigenvalues -- 0.73653 0.75601 0.75936 0.76295 0.76970 Alpha virt. eigenvalues -- 0.77158 0.77810 0.78325 0.79107 0.79915 Alpha virt. eigenvalues -- 0.80669 0.81468 0.81673 0.82200 0.83150 Alpha virt. eigenvalues -- 0.83836 0.84530 0.84683 0.85286 0.86086 Alpha virt. eigenvalues -- 0.86248 0.86804 0.87674 0.88195 0.88913 Alpha virt. eigenvalues -- 0.89272 0.89714 0.90831 0.91688 0.91871 Alpha virt. eigenvalues -- 0.92764 0.93072 0.94236 0.95119 0.95335 Alpha virt. eigenvalues -- 0.95748 0.96195 0.97049 0.97476 0.97855 Alpha virt. eigenvalues -- 0.98396 0.99695 1.00277 1.00967 1.01096 Alpha virt. eigenvalues -- 1.01646 1.02652 1.03618 1.03847 1.04383 Alpha virt. eigenvalues -- 1.04679 1.06467 1.06810 1.07417 1.08172 Alpha virt. eigenvalues -- 1.08636 1.08979 1.10004 1.10117 1.11459 Alpha virt. eigenvalues -- 1.12154 1.12723 1.13219 1.13829 1.14195 Alpha virt. eigenvalues -- 1.14606 1.15349 1.16607 1.17932 1.18326 Alpha virt. eigenvalues -- 1.18717 1.19348 1.19940 1.21196 1.21524 Alpha virt. eigenvalues -- 1.22761 1.23381 1.24529 1.24672 1.26168 Alpha virt. eigenvalues -- 1.26288 1.27488 1.28120 1.28936 1.29960 Alpha virt. eigenvalues -- 1.30775 1.31246 1.31879 1.32266 1.33926 Alpha virt. eigenvalues -- 1.34651 1.35040 1.36502 1.36966 1.38281 Alpha virt. eigenvalues -- 1.39221 1.39471 1.40254 1.40912 1.42332 Alpha virt. eigenvalues -- 1.42765 1.44053 1.45410 1.46100 1.47069 Alpha virt. eigenvalues -- 1.47740 1.48578 1.50084 1.50491 1.50714 Alpha virt. eigenvalues -- 1.51663 1.51833 1.52434 1.53046 1.54279 Alpha virt. eigenvalues -- 1.55034 1.55926 1.56092 1.56589 1.58282 Alpha virt. eigenvalues -- 1.58410 1.59061 1.59452 1.60018 1.61075 Alpha virt. eigenvalues -- 1.61294 1.62343 1.62721 1.63596 1.64792 Alpha virt. eigenvalues -- 1.65344 1.66122 1.67069 1.67971 1.68514 Alpha virt. eigenvalues -- 1.69665 1.70205 1.70865 1.71556 1.72445 Alpha virt. eigenvalues -- 1.72785 1.73547 1.74802 1.75209 1.75327 Alpha virt. eigenvalues -- 1.76876 1.77487 1.78614 1.79457 1.80659 Alpha virt. eigenvalues -- 1.81172 1.81544 1.81922 1.83105 1.83727 Alpha virt. eigenvalues -- 1.85222 1.86626 1.87300 1.87867 1.88804 Alpha virt. eigenvalues -- 1.89732 1.90837 1.93247 1.94208 1.94921 Alpha virt. eigenvalues -- 1.96077 1.97605 1.97731 1.98377 1.99153 Alpha virt. eigenvalues -- 1.99980 2.01059 2.02638 2.04234 2.05230 Alpha virt. eigenvalues -- 2.05934 2.07724 2.08479 2.09966 2.10256 Alpha virt. eigenvalues -- 2.11324 2.12225 2.13077 2.13673 2.14808 Alpha virt. eigenvalues -- 2.15209 2.15775 2.17170 2.17967 2.18619 Alpha virt. eigenvalues -- 2.20458 2.21319 2.22484 2.23908 2.24205 Alpha virt. eigenvalues -- 2.26167 2.27420 2.28141 2.29636 2.30060 Alpha virt. eigenvalues -- 2.30733 2.30968 2.33341 2.35313 2.35965 Alpha virt. eigenvalues -- 2.37789 2.38263 2.40178 2.40971 2.41747 Alpha virt. eigenvalues -- 2.42090 2.44115 2.46977 2.47871 2.49515 Alpha virt. eigenvalues -- 2.50488 2.51880 2.53567 2.54376 2.56188 Alpha virt. eigenvalues -- 2.58346 2.60511 2.61002 2.62607 2.63928 Alpha virt. eigenvalues -- 2.64187 2.68717 2.70232 2.71928 2.73961 Alpha virt. eigenvalues -- 2.76107 2.77273 2.79202 2.81383 2.81473 Alpha virt. eigenvalues -- 2.83089 2.85158 2.85568 2.87440 2.89438 Alpha virt. eigenvalues -- 2.93233 2.94078 2.97163 2.99068 3.00242 Alpha virt. eigenvalues -- 3.02730 3.03244 3.06475 3.09054 3.11878 Alpha virt. eigenvalues -- 3.13603 3.14752 3.16157 3.17787 3.19238 Alpha virt. eigenvalues -- 3.21782 3.22710 3.24731 3.25471 3.28049 Alpha virt. eigenvalues -- 3.28546 3.29714 3.31945 3.32524 3.35122 Alpha virt. eigenvalues -- 3.35661 3.38270 3.39361 3.40245 3.43419 Alpha virt. eigenvalues -- 3.44744 3.45558 3.46486 3.47472 3.48194 Alpha virt. eigenvalues -- 3.49598 3.50570 3.52219 3.52726 3.53732 Alpha virt. eigenvalues -- 3.53958 3.56218 3.57484 3.58241 3.59543 Alpha virt. eigenvalues -- 3.60879 3.61348 3.63033 3.64737 3.65087 Alpha virt. eigenvalues -- 3.68642 3.69406 3.70381 3.72389 3.72932 Alpha virt. eigenvalues -- 3.74259 3.75231 3.76720 3.77304 3.79395 Alpha virt. eigenvalues -- 3.79899 3.80573 3.81624 3.83810 3.85201 Alpha virt. eigenvalues -- 3.87350 3.88909 3.90207 3.91750 3.92388 Alpha virt. eigenvalues -- 3.93914 3.95186 3.97213 3.99161 3.99704 Alpha virt. eigenvalues -- 4.01251 4.02264 4.03450 4.05058 4.05962 Alpha virt. eigenvalues -- 4.06395 4.08518 4.09081 4.09426 4.10349 Alpha virt. eigenvalues -- 4.12257 4.13381 4.15608 4.16915 4.16950 Alpha virt. eigenvalues -- 4.18042 4.19745 4.21082 4.23167 4.24034 Alpha virt. eigenvalues -- 4.27917 4.28870 4.30903 4.32605 4.33259 Alpha virt. eigenvalues -- 4.36083 4.36801 4.37988 4.40471 4.40973 Alpha virt. eigenvalues -- 4.42825 4.44131 4.45577 4.46571 4.48199 Alpha virt. eigenvalues -- 4.50880 4.51600 4.53313 4.53888 4.55760 Alpha virt. eigenvalues -- 4.56659 4.58800 4.60340 4.61492 4.62177 Alpha virt. eigenvalues -- 4.62844 4.64044 4.65329 4.67836 4.69243 Alpha virt. eigenvalues -- 4.70655 4.71822 4.75314 4.76316 4.77798 Alpha virt. eigenvalues -- 4.79269 4.81780 4.84147 4.84992 4.88421 Alpha virt. eigenvalues -- 4.90348 4.91323 4.93053 4.94315 4.96139 Alpha virt. eigenvalues -- 4.97476 5.00299 5.01620 5.02622 5.03836 Alpha virt. eigenvalues -- 5.04700 5.05318 5.06322 5.07634 5.09640 Alpha virt. eigenvalues -- 5.12769 5.13602 5.15789 5.16677 5.19088 Alpha virt. eigenvalues -- 5.19334 5.20004 5.21187 5.23055 5.25636 Alpha virt. eigenvalues -- 5.27724 5.28160 5.28963 5.32804 5.35008 Alpha virt. eigenvalues -- 5.35664 5.37826 5.40605 5.43053 5.44941 Alpha virt. eigenvalues -- 5.46196 5.48665 5.50439 5.55578 5.56530 Alpha virt. eigenvalues -- 5.58634 5.61024 5.63185 5.65540 5.69160 Alpha virt. eigenvalues -- 5.71204 5.76136 5.79609 5.83087 5.86309 Alpha virt. eigenvalues -- 5.88403 5.91054 5.91629 5.93453 5.94024 Alpha virt. eigenvalues -- 5.96059 5.98076 5.98835 6.07153 6.08168 Alpha virt. eigenvalues -- 6.15738 6.21494 6.24679 6.26345 6.30113 Alpha virt. eigenvalues -- 6.33213 6.36592 6.39253 6.43893 6.44739 Alpha virt. eigenvalues -- 6.47044 6.49321 6.51038 6.52113 6.53795 Alpha virt. eigenvalues -- 6.55778 6.57840 6.60571 6.62851 6.63625 Alpha virt. eigenvalues -- 6.66045 6.68271 6.70464 6.72203 6.79535 Alpha virt. eigenvalues -- 6.79812 6.80914 6.85887 6.89378 6.93388 Alpha virt. eigenvalues -- 6.94563 6.94968 6.99436 7.00519 7.02582 Alpha virt. eigenvalues -- 7.03468 7.07024 7.09989 7.10748 7.14710 Alpha virt. eigenvalues -- 7.19563 7.22208 7.24740 7.32532 7.38476 Alpha virt. eigenvalues -- 7.41394 7.41757 7.46939 7.61688 7.73880 Alpha virt. eigenvalues -- 7.80190 7.81623 7.90701 8.19342 8.33862 Alpha virt. eigenvalues -- 8.37392 13.45939 15.04585 15.17286 15.49795 Alpha virt. eigenvalues -- 17.14034 17.39616 17.52028 17.97733 18.77431 Beta occ. eigenvalues -- -19.37256 -19.31948 -19.31796 -19.30836 -10.36916 Beta occ. eigenvalues -- -10.36078 -10.30707 -10.30175 -10.28170 -1.27326 Beta occ. eigenvalues -- -1.22405 -1.02587 -0.96885 -0.88400 -0.85168 Beta occ. eigenvalues -- -0.79014 -0.73191 -0.67807 -0.63906 -0.60588 Beta occ. eigenvalues -- -0.59548 -0.56663 -0.55624 -0.54398 -0.51340 Beta occ. eigenvalues -- -0.50542 -0.50260 -0.48640 -0.47680 -0.46820 Beta occ. eigenvalues -- -0.44638 -0.43403 -0.41905 -0.39079 -0.36680 Beta occ. eigenvalues -- -0.36017 Beta virt. eigenvalues -- -0.04588 0.02650 0.03316 0.03796 0.04294 Beta virt. eigenvalues -- 0.05304 0.05628 0.05872 0.06188 0.07133 Beta virt. eigenvalues -- 0.07497 0.08041 0.09503 0.10033 0.10750 Beta virt. eigenvalues -- 0.11106 0.11579 0.11800 0.12179 0.12421 Beta virt. eigenvalues -- 0.12947 0.13411 0.13787 0.14650 0.14852 Beta virt. eigenvalues -- 0.14936 0.15593 0.15850 0.16491 0.16774 Beta virt. eigenvalues -- 0.17046 0.18126 0.19350 0.19871 0.20373 Beta virt. eigenvalues -- 0.21103 0.21125 0.21447 0.22054 0.22315 Beta virt. eigenvalues -- 0.23010 0.23601 0.24055 0.24248 0.24975 Beta virt. eigenvalues -- 0.25364 0.25709 0.26631 0.27346 0.27889 Beta virt. eigenvalues -- 0.28044 0.28632 0.29013 0.29094 0.29287 Beta virt. eigenvalues -- 0.30054 0.30589 0.31857 0.32103 0.32313 Beta virt. eigenvalues -- 0.33001 0.33680 0.34143 0.34533 0.34964 Beta virt. eigenvalues -- 0.35672 0.35816 0.36220 0.37174 0.37472 Beta virt. eigenvalues -- 0.37947 0.38166 0.38608 0.39076 0.40000 Beta virt. eigenvalues -- 0.40513 0.40769 0.41103 0.42037 0.42186 Beta virt. eigenvalues -- 0.42611 0.42816 0.43217 0.43584 0.43899 Beta virt. eigenvalues -- 0.44433 0.44582 0.45802 0.46174 0.46658 Beta virt. eigenvalues -- 0.47038 0.47691 0.48246 0.48880 0.49407 Beta virt. eigenvalues -- 0.50036 0.50523 0.51374 0.52003 0.52641 Beta virt. eigenvalues -- 0.52800 0.53443 0.53578 0.54385 0.54583 Beta virt. eigenvalues -- 0.54847 0.55131 0.55963 0.56930 0.57318 Beta virt. eigenvalues -- 0.58031 0.58805 0.59447 0.60547 0.60731 Beta virt. eigenvalues -- 0.61383 0.62101 0.62470 0.63519 0.64128 Beta virt. eigenvalues -- 0.64692 0.66073 0.66746 0.67224 0.67964 Beta virt. eigenvalues -- 0.68539 0.70132 0.70509 0.71826 0.72603 Beta virt. eigenvalues -- 0.72946 0.73721 0.75664 0.75992 0.76315 Beta virt. eigenvalues -- 0.77099 0.77364 0.77844 0.78630 0.79155 Beta virt. eigenvalues -- 0.80033 0.80723 0.81605 0.81724 0.82435 Beta virt. eigenvalues -- 0.83179 0.83900 0.84603 0.84728 0.85319 Beta virt. eigenvalues -- 0.86099 0.86333 0.86874 0.87782 0.88241 Beta virt. eigenvalues -- 0.88955 0.89338 0.89758 0.90860 0.91785 Beta virt. eigenvalues -- 0.91911 0.92821 0.93103 0.94357 0.95148 Beta virt. eigenvalues -- 0.95466 0.95910 0.96206 0.97165 0.97562 Beta virt. eigenvalues -- 0.97936 0.98463 0.99707 1.00427 1.01064 Beta virt. eigenvalues -- 1.01171 1.01687 1.02749 1.03660 1.03875 Beta virt. eigenvalues -- 1.04420 1.04721 1.06551 1.06971 1.07506 Beta virt. eigenvalues -- 1.08205 1.08689 1.09048 1.10036 1.10180 Beta virt. eigenvalues -- 1.11533 1.12171 1.12765 1.13252 1.13896 Beta virt. eigenvalues -- 1.14198 1.14621 1.15488 1.16723 1.17967 Beta virt. eigenvalues -- 1.18373 1.18777 1.19472 1.19984 1.21282 Beta virt. eigenvalues -- 1.21561 1.22874 1.23458 1.24565 1.24739 Beta virt. eigenvalues -- 1.26273 1.26420 1.27624 1.28169 1.28966 Beta virt. eigenvalues -- 1.29989 1.30831 1.31268 1.31932 1.32279 Beta virt. eigenvalues -- 1.33957 1.34703 1.35105 1.36791 1.37004 Beta virt. eigenvalues -- 1.38389 1.39224 1.39774 1.40330 1.40974 Beta virt. eigenvalues -- 1.42442 1.42842 1.44149 1.45445 1.46140 Beta virt. eigenvalues -- 1.47190 1.47769 1.48654 1.50110 1.50532 Beta virt. eigenvalues -- 1.50898 1.51757 1.51917 1.52488 1.53157 Beta virt. eigenvalues -- 1.54327 1.55113 1.55959 1.56230 1.56631 Beta virt. eigenvalues -- 1.58339 1.58466 1.59090 1.59487 1.60080 Beta virt. eigenvalues -- 1.61085 1.61310 1.62400 1.62805 1.63736 Beta virt. eigenvalues -- 1.64899 1.65377 1.66160 1.67112 1.68132 Beta virt. eigenvalues -- 1.68558 1.69745 1.70248 1.70896 1.71643 Beta virt. eigenvalues -- 1.72575 1.72862 1.73635 1.74870 1.75334 Beta virt. eigenvalues -- 1.75367 1.76950 1.77619 1.78800 1.79530 Beta virt. eigenvalues -- 1.80724 1.81263 1.81626 1.81999 1.83169 Beta virt. eigenvalues -- 1.83776 1.85296 1.86751 1.87342 1.87975 Beta virt. eigenvalues -- 1.88844 1.89809 1.90909 1.93366 1.94277 Beta virt. eigenvalues -- 1.95050 1.96211 1.97649 1.97886 1.98542 Beta virt. eigenvalues -- 1.99408 2.00197 2.01401 2.02743 2.04327 Beta virt. eigenvalues -- 2.05564 2.06443 2.08018 2.08731 2.10191 Beta virt. eigenvalues -- 2.10751 2.11615 2.12286 2.13131 2.13848 Beta virt. eigenvalues -- 2.14940 2.15435 2.16240 2.17329 2.18539 Beta virt. eigenvalues -- 2.19144 2.20655 2.21795 2.23040 2.24082 Beta virt. eigenvalues -- 2.24576 2.26770 2.27613 2.28280 2.29832 Beta virt. eigenvalues -- 2.30371 2.30981 2.31448 2.33492 2.35711 Beta virt. eigenvalues -- 2.36157 2.37980 2.38425 2.40431 2.41242 Beta virt. eigenvalues -- 2.41895 2.42333 2.44343 2.47241 2.48146 Beta virt. eigenvalues -- 2.49774 2.50780 2.52071 2.53788 2.54703 Beta virt. eigenvalues -- 2.56417 2.58633 2.60644 2.61487 2.62871 Beta virt. eigenvalues -- 2.64109 2.64438 2.69022 2.70643 2.72048 Beta virt. eigenvalues -- 2.74168 2.76267 2.77491 2.79336 2.81703 Beta virt. eigenvalues -- 2.81780 2.83421 2.85278 2.85738 2.87744 Beta virt. eigenvalues -- 2.89608 2.93552 2.94220 2.97449 2.99226 Beta virt. eigenvalues -- 3.00423 3.03038 3.03439 3.06631 3.09152 Beta virt. eigenvalues -- 3.11999 3.14125 3.14914 3.16291 3.17893 Beta virt. eigenvalues -- 3.19401 3.22129 3.23091 3.24855 3.25712 Beta virt. eigenvalues -- 3.28200 3.28933 3.29952 3.32175 3.32956 Beta virt. eigenvalues -- 3.35399 3.35801 3.38501 3.39423 3.40374 Beta virt. eigenvalues -- 3.43531 3.44921 3.45666 3.46525 3.47501 Beta virt. eigenvalues -- 3.48304 3.49663 3.50616 3.52330 3.52768 Beta virt. eigenvalues -- 3.53759 3.54072 3.56286 3.57579 3.58346 Beta virt. eigenvalues -- 3.59606 3.60935 3.61410 3.63073 3.64769 Beta virt. eigenvalues -- 3.65154 3.68681 3.69534 3.70467 3.72414 Beta virt. eigenvalues -- 3.72959 3.74316 3.75302 3.76753 3.77347 Beta virt. eigenvalues -- 3.79409 3.79954 3.80620 3.81653 3.83854 Beta virt. eigenvalues -- 3.85248 3.87369 3.88979 3.90234 3.91863 Beta virt. eigenvalues -- 3.92470 3.93957 3.95258 3.97279 3.99220 Beta virt. eigenvalues -- 3.99821 4.01398 4.02509 4.03492 4.05118 Beta virt. eigenvalues -- 4.06008 4.06526 4.08556 4.09209 4.09532 Beta virt. eigenvalues -- 4.10487 4.12394 4.13521 4.15717 4.16977 Beta virt. eigenvalues -- 4.17066 4.18154 4.19811 4.21261 4.23246 Beta virt. eigenvalues -- 4.24145 4.27956 4.29072 4.31487 4.32852 Beta virt. eigenvalues -- 4.33394 4.36138 4.37036 4.38118 4.40745 Beta virt. eigenvalues -- 4.41477 4.42985 4.44333 4.46352 4.46883 Beta virt. eigenvalues -- 4.48731 4.50930 4.51782 4.53385 4.54228 Beta virt. eigenvalues -- 4.55915 4.57119 4.59261 4.60393 4.61562 Beta virt. eigenvalues -- 4.62340 4.63282 4.64151 4.65445 4.68192 Beta virt. eigenvalues -- 4.69602 4.71109 4.72317 4.75474 4.76395 Beta virt. eigenvalues -- 4.77985 4.79539 4.82056 4.84269 4.85339 Beta virt. eigenvalues -- 4.88532 4.90454 4.91430 4.93145 4.94413 Beta virt. eigenvalues -- 4.96254 4.97621 5.00389 5.01669 5.02828 Beta virt. eigenvalues -- 5.03937 5.04786 5.05489 5.06399 5.07754 Beta virt. eigenvalues -- 5.09687 5.12920 5.13692 5.15845 5.16732 Beta virt. eigenvalues -- 5.19137 5.19505 5.20135 5.21272 5.23107 Beta virt. eigenvalues -- 5.25697 5.27776 5.28210 5.29032 5.32851 Beta virt. eigenvalues -- 5.35030 5.35727 5.37891 5.40628 5.43070 Beta virt. eigenvalues -- 5.44999 5.46252 5.48745 5.50476 5.55620 Beta virt. eigenvalues -- 5.56595 5.58673 5.61304 5.63262 5.65572 Beta virt. eigenvalues -- 5.69203 5.71369 5.76217 5.79870 5.84038 Beta virt. eigenvalues -- 5.86366 5.88719 5.91165 5.92058 5.94000 Beta virt. eigenvalues -- 5.95158 5.96197 5.98533 5.99280 6.07236 Beta virt. eigenvalues -- 6.08975 6.15856 6.23256 6.25102 6.28727 Beta virt. eigenvalues -- 6.31652 6.33680 6.38779 6.41842 6.44741 Beta virt. eigenvalues -- 6.45980 6.47909 6.49784 6.51494 6.53337 Beta virt. eigenvalues -- 6.54347 6.56272 6.58039 6.60997 6.63927 Beta virt. eigenvalues -- 6.64951 6.66654 6.68817 6.71683 6.73469 Beta virt. eigenvalues -- 6.80956 6.81050 6.84273 6.89245 6.90815 Beta virt. eigenvalues -- 6.94276 6.95766 6.96250 6.99632 7.02562 Beta virt. eigenvalues -- 7.03160 7.04918 7.07514 7.10795 7.14288 Beta virt. eigenvalues -- 7.15413 7.20772 7.23229 7.26582 7.33613 Beta virt. eigenvalues -- 7.40015 7.41846 7.42624 7.48908 7.61746 Beta virt. eigenvalues -- 7.73969 7.80651 7.82183 7.91909 8.19361 Beta virt. eigenvalues -- 8.34787 8.37451 13.48798 15.04644 15.18635 Beta virt. eigenvalues -- 15.49833 17.14034 17.39607 17.52071 17.97739 Beta virt. eigenvalues -- 18.77440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.340362 0.351067 -0.011645 0.006377 -0.007236 0.009097 2 C 0.351067 6.436933 0.342105 0.564576 -0.341744 -0.237979 3 H -0.011645 0.342105 0.451664 -0.047914 0.029433 0.000809 4 H 0.006377 0.564576 -0.047914 0.490543 -0.144897 -0.052908 5 C -0.007236 -0.341744 0.029433 -0.144897 6.004416 0.461823 6 H 0.009097 -0.237979 0.000809 -0.052908 0.461823 0.705358 7 C 0.012417 0.035939 -0.075996 0.027816 -0.248435 -0.151311 8 H -0.004287 -0.002179 -0.006221 0.003170 -0.107619 -0.037520 9 C -0.000522 -0.050846 -0.004411 0.002501 0.056970 0.020833 10 H 0.001006 -0.003818 -0.004369 0.001080 -0.067802 -0.000806 11 H 0.001226 -0.002912 -0.010526 0.001201 -0.012289 0.007081 12 C 0.001588 0.004539 0.001167 -0.000513 -0.045503 -0.000235 13 H 0.000210 0.000390 0.000236 -0.000122 0.006068 0.000309 14 H -0.000063 0.000032 0.000111 -0.000017 0.001140 0.000499 15 H -0.000030 -0.001187 -0.000457 -0.000014 0.001298 -0.000264 16 O -0.003241 0.039723 0.023443 0.009942 -0.173102 -0.116945 17 O -0.000002 0.001694 -0.005054 -0.003660 -0.065456 -0.000491 18 O 0.000705 0.001075 0.006373 -0.002566 0.040923 0.028196 19 O -0.000843 0.001190 0.000098 0.000960 -0.005613 -0.041343 20 H -0.000394 -0.000894 -0.001004 0.000698 0.031497 -0.003342 7 8 9 10 11 12 1 H 0.012417 -0.004287 -0.000522 0.001006 0.001226 0.001588 2 C 0.035939 -0.002179 -0.050846 -0.003818 -0.002912 0.004539 3 H -0.075996 -0.006221 -0.004411 -0.004369 -0.010526 0.001167 4 H 0.027816 0.003170 0.002501 0.001080 0.001201 -0.000513 5 C -0.248435 -0.107619 0.056970 -0.067802 -0.012289 -0.045503 6 H -0.151311 -0.037520 0.020833 -0.000806 0.007081 -0.000235 7 C 5.652666 0.378427 -0.110171 0.001093 0.009163 0.032348 8 H 0.378427 0.513700 -0.065294 0.009282 -0.005915 -0.001571 9 C -0.110171 -0.065294 5.824518 0.475988 0.333554 -0.054645 10 H 0.001093 0.009282 0.475988 0.451568 -0.018956 -0.032379 11 H 0.009163 -0.005915 0.333554 -0.018956 0.433463 -0.037465 12 C 0.032348 -0.001571 -0.054645 -0.032379 -0.037465 5.971314 13 H -0.008401 -0.011405 0.023053 -0.001493 -0.003748 0.384883 14 H -0.009546 -0.003798 0.004902 -0.007842 0.006990 0.371533 15 H -0.006356 -0.000213 -0.030340 0.004943 -0.014600 0.427079 16 O 0.139161 0.019587 0.017085 0.017655 -0.003860 0.002858 17 O 0.008637 -0.002611 -0.006875 0.001979 0.000948 0.001116 18 O -0.184790 -0.011809 0.061611 -0.003410 -0.007327 -0.001882 19 O -0.038428 0.025756 -0.016213 -0.004174 -0.000982 -0.005316 20 H -0.021361 0.002380 0.000460 -0.000510 0.000755 0.001197 13 14 15 16 17 18 1 H 0.000210 -0.000063 -0.000030 -0.003241 -0.000002 0.000705 2 C 0.000390 0.000032 -0.001187 0.039723 0.001694 0.001075 3 H 0.000236 0.000111 -0.000457 0.023443 -0.005054 0.006373 4 H -0.000122 -0.000017 -0.000014 0.009942 -0.003660 -0.002566 5 C 0.006068 0.001140 0.001298 -0.173102 -0.065456 0.040923 6 H 0.000309 0.000499 -0.000264 -0.116945 -0.000491 0.028196 7 C -0.008401 -0.009546 -0.006356 0.139161 0.008637 -0.184790 8 H -0.011405 -0.003798 -0.000213 0.019587 -0.002611 -0.011809 9 C 0.023053 0.004902 -0.030340 0.017085 -0.006875 0.061611 10 H -0.001493 -0.007842 0.004943 0.017655 0.001979 -0.003410 11 H -0.003748 0.006990 -0.014600 -0.003860 0.000948 -0.007327 12 C 0.384883 0.371533 0.427079 0.002858 0.001116 -0.001882 13 H 0.358093 0.005197 0.005307 -0.000311 0.000088 -0.002787 14 H 0.005197 0.336684 -0.012118 0.000832 -0.000477 -0.006940 15 H 0.005307 -0.012118 0.374280 -0.000137 -0.000021 0.003911 16 O -0.000311 0.000832 -0.000137 8.579865 -0.238457 -0.013592 17 O 0.000088 -0.000477 -0.000021 -0.238457 8.683701 -0.011057 18 O -0.002787 -0.006940 0.003911 -0.013592 -0.011057 8.744537 19 O -0.001961 0.000066 -0.000935 0.005144 -0.004015 -0.196919 20 H -0.000273 -0.000051 0.000269 -0.008853 0.001387 0.033111 19 20 1 H -0.000843 -0.000394 2 C 0.001190 -0.000894 3 H 0.000098 -0.001004 4 H 0.000960 0.000698 5 C -0.005613 0.031497 6 H -0.041343 -0.003342 7 C -0.038428 -0.021361 8 H 0.025756 0.002380 9 C -0.016213 0.000460 10 H -0.004174 -0.000510 11 H -0.000982 0.000755 12 C -0.005316 0.001197 13 H -0.001961 -0.000273 14 H 0.000066 -0.000051 15 H -0.000935 0.000269 16 O 0.005144 -0.008853 17 O -0.004015 0.001387 18 O -0.196919 0.033111 19 O 8.549393 0.165940 20 H 0.165940 0.526611 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001262 -0.005205 0.003832 -0.006813 0.008578 0.002808 2 C -0.005205 0.053233 -0.018140 0.042002 -0.064433 -0.047770 3 H 0.003832 -0.018140 -0.001017 -0.007366 0.019035 0.004104 4 H -0.006813 0.042002 -0.007366 0.040110 -0.060337 -0.024403 5 C 0.008578 -0.064433 0.019035 -0.060337 0.047376 0.027125 6 H 0.002808 -0.047770 0.004104 -0.024403 0.027125 0.086008 7 C -0.003019 0.019364 0.001747 0.001111 0.022209 -0.015130 8 H -0.000520 0.006568 -0.001398 0.002656 -0.008542 -0.010134 9 C 0.000257 -0.001181 0.001687 -0.000612 0.003286 0.004378 10 H 0.000052 -0.000908 0.000786 -0.000590 0.001433 0.001380 11 H -0.000580 0.002646 -0.000210 0.001000 0.000035 -0.000696 12 C -0.000037 0.000549 -0.000278 0.000368 0.000948 -0.000804 13 H 0.000032 0.000067 0.000010 0.000004 0.000062 0.000076 14 H -0.000012 0.000164 -0.000053 0.000050 0.000460 -0.000004 15 H -0.000017 -0.000011 0.000013 -0.000001 0.000264 0.000018 16 O -0.000595 0.022538 -0.003973 0.020234 -0.017401 -0.024467 17 O 0.000029 -0.006785 0.000022 -0.002808 0.000470 0.010042 18 O 0.000040 -0.000561 -0.000180 0.000047 -0.002055 0.000200 19 O -0.000001 -0.000092 0.000037 -0.000058 0.000365 0.000117 20 H -0.000040 0.000695 0.000053 0.000099 0.000099 -0.002858 7 8 9 10 11 12 1 H -0.003019 -0.000520 0.000257 0.000052 -0.000580 -0.000037 2 C 0.019364 0.006568 -0.001181 -0.000908 0.002646 0.000549 3 H 0.001747 -0.001398 0.001687 0.000786 -0.000210 -0.000278 4 H 0.001111 0.002656 -0.000612 -0.000590 0.001000 0.000368 5 C 0.022209 -0.008542 0.003286 0.001433 0.000035 0.000948 6 H -0.015130 -0.010134 0.004378 0.001380 -0.000696 -0.000804 7 C -0.000736 0.007530 -0.007689 -0.001788 -0.003094 -0.001845 8 H 0.007530 0.010460 -0.004469 -0.000989 0.000464 0.003016 9 C -0.007689 -0.004469 0.004010 -0.000284 0.000621 -0.002991 10 H -0.001788 -0.000989 -0.000284 0.000251 0.000256 -0.000642 11 H -0.003094 0.000464 0.000621 0.000256 0.000307 -0.001918 12 C -0.001845 0.003016 -0.002991 -0.000642 -0.001918 0.006259 13 H -0.000174 -0.001043 0.001066 0.000339 0.000186 -0.000791 14 H -0.001210 -0.000791 0.001777 0.000478 0.000356 -0.002878 15 H 0.000476 0.000001 -0.000608 -0.000224 0.000228 -0.000286 16 O -0.017477 -0.003372 0.004586 0.003270 -0.000068 -0.001467 17 O 0.004738 0.002814 -0.002212 -0.001672 -0.000060 0.000796 18 O -0.000850 0.000374 -0.001568 0.000212 -0.000024 0.001813 19 O -0.000380 -0.000134 0.000276 0.000036 0.000033 -0.000149 20 H 0.001307 0.000664 -0.000289 -0.000178 -0.000014 0.000046 13 14 15 16 17 18 1 H 0.000032 -0.000012 -0.000017 -0.000595 0.000029 0.000040 2 C 0.000067 0.000164 -0.000011 0.022538 -0.006785 -0.000561 3 H 0.000010 -0.000053 0.000013 -0.003973 0.000022 -0.000180 4 H 0.000004 0.000050 -0.000001 0.020234 -0.002808 0.000047 5 C 0.000062 0.000460 0.000264 -0.017401 0.000470 -0.002055 6 H 0.000076 -0.000004 0.000018 -0.024467 0.010042 0.000200 7 C -0.000174 -0.001210 0.000476 -0.017477 0.004738 -0.000850 8 H -0.001043 -0.000791 0.000001 -0.003372 0.002814 0.000374 9 C 0.001066 0.001777 -0.000608 0.004586 -0.002212 -0.001568 10 H 0.000339 0.000478 -0.000224 0.003270 -0.001672 0.000212 11 H 0.000186 0.000356 0.000228 -0.000068 -0.000060 -0.000024 12 C -0.000791 -0.002878 -0.000286 -0.001467 0.000796 0.001813 13 H 0.000027 0.000242 0.000473 0.000113 -0.000055 -0.000289 14 H 0.000242 0.001752 0.000084 0.000258 -0.000150 -0.000613 15 H 0.000473 0.000084 -0.000395 -0.000016 0.000001 0.000003 16 O 0.000113 0.000258 -0.000016 0.454560 -0.149852 0.003467 17 O -0.000055 -0.000150 0.000001 -0.149852 0.846593 -0.000993 18 O -0.000289 -0.000613 0.000003 0.003467 -0.000993 0.009843 19 O -0.000013 0.000013 -0.000008 0.000023 -0.000395 0.000110 20 H -0.000004 0.000008 -0.000003 -0.001044 -0.000045 -0.000192 19 20 1 H -0.000001 -0.000040 2 C -0.000092 0.000695 3 H 0.000037 0.000053 4 H -0.000058 0.000099 5 C 0.000365 0.000099 6 H 0.000117 -0.002858 7 C -0.000380 0.001307 8 H -0.000134 0.000664 9 C 0.000276 -0.000289 10 H 0.000036 -0.000178 11 H 0.000033 -0.000014 12 C -0.000149 0.000046 13 H -0.000013 -0.000004 14 H 0.000013 0.000008 15 H -0.000008 -0.000003 16 O 0.000023 -0.001044 17 O -0.000395 -0.000045 18 O 0.000110 -0.000192 19 O -0.000938 -0.000573 20 H -0.000573 0.001337 Mulliken charges and spin densities: 1 2 1 H 0.304206 0.000050 2 C -1.137702 0.002741 3 H 0.312158 -0.001288 4 H 0.143747 0.004694 5 C 0.586130 -0.021023 6 H 0.409138 0.009991 7 C 0.557129 0.005089 8 H 0.308140 0.003155 9 C -0.482159 0.000040 10 H 0.180966 0.001217 11 H 0.324201 -0.000532 12 C -1.020114 -0.000290 13 H 0.246666 0.000326 14 H 0.312867 -0.000069 15 H 0.249586 -0.000007 16 O -0.296795 0.289316 17 O -0.361373 0.700477 18 O -0.477364 0.008782 19 O -0.431805 -0.001735 20 H 0.272378 -0.000933 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.377591 0.006198 5 C 0.995268 -0.011033 7 C 0.865268 0.008244 9 C 0.023008 0.000724 12 C -0.210995 -0.000040 16 O -0.296795 0.289316 17 O -0.361373 0.700477 18 O -0.477364 0.008782 19 O -0.159427 -0.002669 Electronic spatial extent (au): = 1326.0417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3804 Y= 3.0754 Z= 1.4954 Tot= 3.4407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3454 YY= -55.3955 ZZ= -56.3287 XY= -1.6884 XZ= 4.0174 YZ= 2.2472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0111 YY= -0.0390 ZZ= -0.9722 XY= -1.6884 XZ= 4.0174 YZ= 2.2472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6123 YYY= -4.6398 ZZZ= -0.9061 XYY= 12.5962 XXY= -3.5122 XXZ= 6.2694 XZZ= -0.8452 YZZ= 0.6896 YYZ= -4.0639 XYZ= -0.2910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.4479 YYYY= -567.7642 ZZZZ= -236.4469 XXXY= -0.9187 XXXZ= 8.5840 YYYX= -17.9212 YYYZ= 7.0238 ZZZX= -6.8965 ZZZY= -0.4368 XXYY= -228.4594 XXZZ= -188.5329 YYZZ= -139.8234 XXYZ= -5.6326 YYXZ= 2.4159 ZZXY= -0.4109 N-N= 5.088082647654D+02 E-N=-2.184211145373D+03 KE= 4.946852790186D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.42248 -0.15075 -0.14092 2 C(13) 0.00145 1.63474 0.58332 0.54529 3 H(1) -0.00014 -0.62730 -0.22384 -0.20925 4 H(1) -0.00013 -0.56741 -0.20247 -0.18927 5 C(13) -0.00985 -11.06977 -3.94997 -3.69248 6 H(1) 0.00208 9.28161 3.31191 3.09601 7 C(13) 0.00882 9.91745 3.53879 3.30810 8 H(1) 0.00134 5.98069 2.13406 1.99494 9 C(13) -0.00002 -0.01823 -0.00650 -0.00608 10 H(1) 0.00000 -0.01347 -0.00481 -0.00449 11 H(1) 0.00002 0.10703 0.03819 0.03570 12 C(13) -0.00004 -0.04393 -0.01568 -0.01465 13 H(1) 0.00005 0.23523 0.08394 0.07846 14 H(1) 0.00001 0.04684 0.01671 0.01562 15 H(1) 0.00000 0.00763 0.00272 0.00254 16 O(17) 0.04133 -25.05444 -8.94005 -8.35726 17 O(17) 0.03985 -24.15651 -8.61964 -8.05774 18 O(17) 0.00102 -0.61765 -0.22039 -0.20602 19 O(17) 0.00011 -0.06389 -0.02280 -0.02131 20 H(1) 0.00021 0.95430 0.34052 0.31832 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001651 0.000429 0.001223 2 Atom -0.004659 0.005543 -0.000884 3 Atom -0.002382 0.005450 -0.003068 4 Atom -0.004048 0.003805 0.000243 5 Atom -0.001889 -0.003942 0.005830 6 Atom -0.009613 -0.007879 0.017492 7 Atom 0.021607 -0.010791 -0.010816 8 Atom 0.000803 -0.003395 0.002592 9 Atom 0.005577 -0.002866 -0.002710 10 Atom 0.007707 -0.003659 -0.004047 11 Atom 0.002572 -0.000411 -0.002161 12 Atom 0.002410 -0.001293 -0.001118 13 Atom 0.001652 -0.000943 -0.000709 14 Atom 0.002512 -0.001213 -0.001299 15 Atom 0.001634 -0.000757 -0.000877 16 Atom 1.084896 -0.618458 -0.466438 17 Atom 2.021810 -1.058223 -0.963588 18 Atom 0.026284 -0.021157 -0.005127 19 Atom -0.005091 0.000535 0.004556 20 Atom -0.006726 0.003466 0.003260 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001386 -0.001647 0.003062 2 Atom -0.004720 -0.003017 0.007765 3 Atom -0.003974 -0.001261 0.003317 4 Atom 0.001100 0.000794 0.006182 5 Atom -0.000645 -0.011814 0.007137 6 Atom -0.000798 -0.004980 0.003802 7 Atom 0.010549 -0.014013 -0.002577 8 Atom -0.000497 -0.004004 0.000872 9 Atom -0.002391 -0.001781 0.000635 10 Atom -0.003201 0.002471 -0.000639 11 Atom -0.003053 -0.001112 0.000529 12 Atom -0.000384 -0.000336 0.000165 13 Atom -0.000295 -0.000787 0.000081 14 Atom 0.000404 -0.000153 -0.000005 15 Atom -0.000498 0.000072 -0.000014 16 Atom 0.675382 0.738547 0.278715 17 Atom 1.282047 1.367400 0.481403 18 Atom 0.015378 -0.032900 -0.011554 19 Atom 0.002617 -0.001341 -0.000918 20 Atom 0.006519 -0.006128 -0.013281 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.281 -0.457 -0.427 0.9034 -0.0209 0.4284 1 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 0.2818 0.7819 -0.5560 Bcc 0.0046 2.480 0.885 0.827 -0.3233 0.6230 0.7123 Baa -0.0065 -0.873 -0.312 -0.291 0.9225 0.3843 -0.0357 2 C(13) Bbb -0.0060 -0.811 -0.290 -0.271 0.2308 -0.4750 0.8492 Bcc 0.0126 1.685 0.601 0.562 -0.3094 0.7916 0.5269 Baa -0.0042 -2.265 -0.808 -0.755 -0.3505 -0.4286 0.8328 3 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 0.8622 0.1995 0.4656 Bcc 0.0082 4.390 1.566 1.464 -0.3657 0.8812 0.2996 Baa -0.0044 -2.354 -0.840 -0.785 0.1194 -0.6070 0.7857 4 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 0.9871 -0.0124 -0.1596 Bcc 0.0086 4.590 1.638 1.531 0.1066 0.7946 0.5977 Baa -0.0124 -1.661 -0.593 -0.554 0.6512 -0.4606 0.6032 5 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 0.5460 0.8363 0.0492 Bcc 0.0163 2.190 0.781 0.730 -0.5271 0.2973 0.7961 Baa -0.0105 -5.606 -2.000 -1.870 0.9843 0.0569 0.1673 6 H(1) Bbb -0.0084 -4.500 -1.606 -1.501 -0.0315 0.9880 -0.1509 Bcc 0.0189 10.105 3.606 3.371 -0.1739 0.1433 0.9743 Baa -0.0166 -2.221 -0.793 -0.741 0.4095 -0.3784 0.8301 7 C(13) Bbb -0.0131 -1.764 -0.629 -0.588 -0.0888 0.8891 0.4491 Bcc 0.0297 3.985 1.422 1.329 0.9080 0.2576 -0.3304 Baa -0.0035 -1.879 -0.671 -0.627 -0.0430 0.9847 -0.1686 8 H(1) Bbb -0.0024 -1.271 -0.454 -0.424 0.7833 0.1380 0.6061 Bcc 0.0059 3.151 1.124 1.051 -0.6202 0.1060 0.7773 Baa -0.0036 -0.476 -0.170 -0.159 0.1819 0.9307 -0.3175 9 C(13) Bbb -0.0030 -0.408 -0.146 -0.136 0.2651 0.2645 0.9272 Bcc 0.0066 0.884 0.315 0.295 0.9469 -0.2528 -0.1986 Baa -0.0045 -2.426 -0.866 -0.809 -0.2283 -0.1290 0.9650 10 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 0.2154 0.9599 0.1793 Bcc 0.0090 4.825 1.722 1.610 0.9494 -0.2488 0.1914 Baa -0.0025 -1.328 -0.474 -0.443 0.4453 0.4581 0.7693 11 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.3183 0.7221 -0.6142 Bcc 0.0047 2.506 0.894 0.836 0.8369 -0.5184 -0.1757 Baa -0.0014 -0.188 -0.067 -0.063 0.0489 0.8865 -0.4602 12 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 0.1344 0.4507 0.8825 Bcc 0.0025 0.333 0.119 0.111 0.9897 -0.1050 -0.0971 Baa -0.0010 -0.522 -0.186 -0.174 0.1681 0.9652 0.2004 13 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 0.2566 -0.2391 0.9365 Bcc 0.0019 1.026 0.366 0.342 0.9518 -0.1060 -0.2878 Baa -0.0013 -0.698 -0.249 -0.233 0.0617 -0.2141 0.9749 14 H(1) Bbb -0.0013 -0.669 -0.239 -0.223 -0.0953 0.9710 0.2193 Bcc 0.0026 1.367 0.488 0.456 0.9935 0.1064 -0.0395 Baa -0.0009 -0.469 -0.167 -0.156 -0.0338 -0.0271 0.9991 15 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 0.1952 0.9802 0.0332 Bcc 0.0017 0.926 0.330 0.309 0.9802 -0.1961 0.0279 Baa -0.8576 62.058 22.144 20.700 -0.2579 0.9476 -0.1883 16 O(17) Bbb -0.7612 55.080 19.654 18.373 -0.3939 0.0748 0.9161 Bcc 1.6188 -117.138 -41.798 -39.073 0.8822 0.3104 0.3540 Baa -1.5261 110.425 39.402 36.834 -0.4256 0.8518 0.3055 17 O(17) Bbb -1.4879 107.661 38.416 35.912 -0.1943 -0.4157 0.8885 Bcc 3.0139 -218.086 -77.819 -72.746 0.8838 0.3187 0.3424 Baa -0.0276 1.994 0.711 0.665 0.2024 0.7175 0.6665 18 O(17) Bbb -0.0245 1.773 0.633 0.591 -0.5423 0.6489 -0.5338 Bcc 0.0521 -3.767 -1.344 -1.256 0.8155 0.2534 -0.5204 Baa -0.0062 0.449 0.160 0.150 0.9326 -0.3506 0.0863 19 O(17) Bbb 0.0011 -0.077 -0.027 -0.026 0.3013 0.8874 0.3489 Bcc 0.0051 -0.372 -0.133 -0.124 -0.1989 -0.2993 0.9332 Baa -0.0101 -5.378 -1.919 -1.794 -0.5469 0.7053 0.4510 20 H(1) Bbb -0.0096 -5.119 -1.827 -1.708 0.7733 0.2191 0.5950 Bcc 0.0197 10.497 3.746 3.502 0.3209 0.6742 -0.6652 --------------------------------------------------------------------------------- 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 0.001524122 -0.001399410 -0.003538419 2 6 -0.000285981 -0.000985947 0.000249063 3 1 0.001104993 -0.002637740 0.002253141 4 1 -0.003767030 -0.001518163 -0.000494894 5 6 0.000909922 -0.000819221 -0.005245852 6 1 -0.002104349 0.001544285 -0.001654672 7 6 0.000441379 -0.004270451 -0.001889088 8 1 0.000932057 0.000308336 -0.003017053 9 6 0.000707733 -0.000136155 0.001074922 10 1 -0.000926255 -0.000040743 0.003642011 11 1 0.000112626 -0.003739043 -0.000553927 12 6 0.000772315 0.000392617 0.000178321 13 1 0.001893920 -0.000185287 -0.003624268 14 1 0.000620364 0.003705702 0.001010418 15 1 0.002890673 -0.002061067 0.002439489 16 8 0.003970367 -0.017231407 0.003444809 17 8 -0.008128472 0.019633775 0.003779464 18 8 0.009357525 -0.000804820 0.011839581 19 8 -0.000908505 0.008692142 -0.016102736 20 1 -0.009117404 0.001552596 0.006209691 ------------------------------------------------------------------- Cartesian Forces: Max 0.019633775 RMS 0.005289037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021559792 RMS 0.003892091 Search for a local minimum. Step number 1 out of a maximum of 105 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 0.00311 0.00319 0.00474 0.00611 Eigenvalues --- 0.00778 0.01325 0.03441 0.03874 0.03945 Eigenvalues --- 0.04728 0.04738 0.04794 0.05438 0.05554 Eigenvalues --- 0.05567 0.05753 0.07687 0.07777 0.08412 Eigenvalues --- 0.12265 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17125 0.17144 Eigenvalues --- 0.19560 0.19759 0.21937 0.25000 0.25000 Eigenvalues --- 0.28076 0.29025 0.29073 0.30165 0.33488 Eigenvalues --- 0.33969 0.34045 0.34069 0.34130 0.34136 Eigenvalues --- 0.34332 0.34345 0.34404 0.34568 0.35847 Eigenvalues --- 0.38028 0.41320 0.51384 0.60647 RFO step: Lambda=-3.75137283D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04061794 RMS(Int)= 0.00200385 Iteration 2 RMS(Cart)= 0.00182593 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07101 -0.00403 0.00000 -0.01169 -0.01169 2.05932 R2 2.06753 -0.00355 0.00000 -0.01023 -0.01023 2.05730 R3 2.06774 -0.00407 0.00000 -0.01172 -0.01172 2.05602 R4 2.87636 -0.00679 0.00000 -0.02224 -0.02224 2.85412 R5 2.06382 -0.00305 0.00000 -0.00874 -0.00874 2.05508 R6 2.91973 -0.00756 0.00000 -0.02656 -0.02656 2.89317 R7 2.77622 -0.00853 0.00000 -0.02355 -0.02355 2.75267 R8 2.08203 -0.00314 0.00000 -0.00926 -0.00926 2.07277 R9 2.89850 -0.00742 0.00000 -0.02520 -0.02520 2.87330 R10 2.69799 -0.00960 0.00000 -0.02301 -0.02301 2.67497 R11 2.07255 -0.00373 0.00000 -0.01083 -0.01083 2.06171 R12 2.07214 -0.00377 0.00000 -0.01094 -0.01094 2.06120 R13 2.89951 -0.00641 0.00000 -0.02181 -0.02181 2.87770 R14 2.07382 -0.00406 0.00000 -0.01181 -0.01181 2.06201 R15 2.06654 -0.00386 0.00000 -0.01111 -0.01111 2.05543 R16 2.07111 -0.00430 0.00000 -0.01245 -0.01245 2.05866 R17 2.50432 -0.02156 0.00000 -0.03533 -0.03533 2.46898 R18 2.74325 -0.01737 0.00000 -0.04524 -0.04524 2.69801 R19 1.85194 -0.01111 0.00000 -0.02146 -0.02146 1.83048 A1 1.89118 0.00064 0.00000 0.00199 0.00196 1.89314 A2 1.88841 0.00063 0.00000 0.00506 0.00506 1.89347 A3 1.91796 -0.00075 0.00000 -0.00497 -0.00498 1.91297 A4 1.88995 0.00068 0.00000 0.00490 0.00490 1.89486 A5 1.94917 -0.00092 0.00000 -0.00624 -0.00626 1.94291 A6 1.92571 -0.00020 0.00000 -0.00022 -0.00022 1.92549 A7 1.93307 0.00075 0.00000 0.00487 0.00487 1.93794 A8 2.00730 -0.00202 0.00000 -0.01368 -0.01369 1.99361 A9 1.85462 0.00029 0.00000 -0.00153 -0.00157 1.85304 A10 1.89527 0.00044 0.00000 0.00269 0.00269 1.89796 A11 1.84555 -0.00001 0.00000 0.00827 0.00825 1.85380 A12 1.92113 0.00071 0.00000 0.00112 0.00106 1.92220 A13 1.85491 0.00066 0.00000 0.00311 0.00309 1.85800 A14 2.01349 -0.00191 0.00000 -0.01192 -0.01193 2.00156 A15 1.94527 0.00022 0.00000 0.00004 0.00003 1.94530 A16 1.92186 0.00026 0.00000 0.00014 0.00012 1.92199 A17 1.89806 -0.00011 0.00000 0.00614 0.00613 1.90419 A18 1.82890 0.00093 0.00000 0.00336 0.00334 1.83224 A19 1.90023 0.00018 0.00000 -0.00149 -0.00149 1.89874 A20 1.88323 0.00031 0.00000 -0.00011 -0.00011 1.88312 A21 1.97807 -0.00144 0.00000 -0.00774 -0.00774 1.97032 A22 1.86601 -0.00007 0.00000 0.00395 0.00394 1.86994 A23 1.92514 0.00062 0.00000 0.00336 0.00335 1.92848 A24 1.90742 0.00047 0.00000 0.00262 0.00260 1.91002 A25 1.93965 -0.00062 0.00000 -0.00406 -0.00406 1.93559 A26 1.94455 -0.00048 0.00000 -0.00317 -0.00318 1.94138 A27 1.92493 -0.00017 0.00000 -0.00050 -0.00050 1.92443 A28 1.88279 0.00048 0.00000 0.00196 0.00194 1.88474 A29 1.88098 0.00046 0.00000 0.00332 0.00332 1.88430 A30 1.88879 0.00039 0.00000 0.00287 0.00287 1.89166 A31 1.96303 -0.00242 0.00000 -0.00953 -0.00953 1.95351 A32 1.90933 -0.00331 0.00000 -0.01305 -0.01305 1.89628 A33 1.73604 -0.00079 0.00000 -0.00481 -0.00481 1.73122 D1 -1.23831 0.00010 0.00000 -0.00111 -0.00110 -1.23941 D2 0.91847 -0.00025 0.00000 -0.00400 -0.00401 0.91446 D3 3.04857 -0.00042 0.00000 -0.01240 -0.01238 3.03619 D4 2.94559 0.00040 0.00000 0.00378 0.00378 2.94937 D5 -1.18081 0.00005 0.00000 0.00089 0.00087 -1.17995 D6 0.94928 -0.00012 0.00000 -0.00750 -0.00750 0.94178 D7 0.84260 0.00028 0.00000 0.00188 0.00189 0.84449 D8 2.99939 -0.00006 0.00000 -0.00101 -0.00103 2.99836 D9 -1.15370 -0.00023 0.00000 -0.00940 -0.00939 -1.16310 D10 -1.15898 0.00017 0.00000 0.00651 0.00651 -1.15246 D11 0.97623 -0.00023 0.00000 0.00130 0.00130 0.97753 D12 3.05893 -0.00021 0.00000 -0.00278 -0.00277 3.05615 D13 1.01774 0.00004 0.00000 0.00510 0.00510 1.02284 D14 -3.13024 -0.00036 0.00000 -0.00011 -0.00012 -3.13035 D15 -1.04754 -0.00034 0.00000 -0.00420 -0.00419 -1.05173 D16 3.03044 0.00066 0.00000 0.01711 0.01711 3.04755 D17 -1.11753 0.00025 0.00000 0.01191 0.01190 -1.10564 D18 0.96516 0.00028 0.00000 0.00782 0.00782 0.97298 D19 2.68131 0.00080 0.00000 -0.00395 -0.00394 2.67737 D20 0.62599 -0.00019 0.00000 -0.01275 -0.01275 0.61325 D21 -1.41791 -0.00105 0.00000 -0.02107 -0.02109 -1.43900 D22 1.06119 0.00010 0.00000 0.00276 0.00275 1.06394 D23 -0.95804 -0.00007 0.00000 -0.00105 -0.00106 -0.95910 D24 -3.07261 0.00004 0.00000 0.00066 0.00066 -3.07196 D25 -3.12299 -0.00017 0.00000 -0.00142 -0.00142 -3.12441 D26 1.14096 -0.00035 0.00000 -0.00523 -0.00522 1.13574 D27 -0.97361 -0.00024 0.00000 -0.00352 -0.00351 -0.97712 D28 -1.08460 0.00033 0.00000 0.00765 0.00765 -1.07695 D29 -3.10383 0.00015 0.00000 0.00384 0.00384 -3.09999 D30 1.06479 0.00026 0.00000 0.00555 0.00555 1.07034 D31 1.03312 0.00103 0.00000 0.01891 0.01891 1.05204 D32 -1.00609 0.00017 0.00000 0.01133 0.01134 -0.99475 D33 -3.06079 -0.00057 0.00000 0.00649 0.00648 -3.05431 D34 1.00854 -0.00004 0.00000 -0.00122 -0.00121 1.00733 D35 -1.09175 0.00010 0.00000 0.00121 0.00121 -1.09055 D36 3.09349 0.00003 0.00000 0.00001 0.00001 3.09350 D37 -3.13903 -0.00037 0.00000 -0.00615 -0.00616 3.13799 D38 1.04386 -0.00023 0.00000 -0.00373 -0.00374 1.04012 D39 -1.05408 -0.00030 0.00000 -0.00493 -0.00494 -1.05902 D40 -1.09236 0.00019 0.00000 0.00217 0.00218 -1.09018 D41 3.09053 0.00033 0.00000 0.00460 0.00460 3.09513 D42 0.99259 0.00026 0.00000 0.00340 0.00340 0.99600 D43 -1.74266 0.00140 0.00000 0.14167 0.14167 -1.60099 Item Value Threshold Converged? Maximum Force 0.021560 0.000450 NO RMS Force 0.003892 0.000300 NO Maximum Displacement 0.251216 0.001800 NO RMS Displacement 0.040677 0.001200 NO Predicted change in Energy=-1.935304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.450046 2.270232 1.689666 2 6 0 0.975420 2.072449 0.755637 3 1 0 0.521032 2.674072 -0.029725 4 1 0 2.012607 2.379997 0.871384 5 6 0 0.898098 0.599030 0.432886 6 1 0 1.515498 0.017408 1.113473 7 6 0 -0.521867 0.026762 0.445811 8 1 0 -0.871514 0.086536 1.483733 9 6 0 -1.500381 0.735327 -0.477403 10 1 0 -1.141401 0.647666 -1.503928 11 1 0 -1.492508 1.796096 -0.223596 12 6 0 -2.920147 0.197042 -0.361292 13 1 0 -3.284609 0.278213 0.664000 14 1 0 -2.969781 -0.849466 -0.653555 15 1 0 -3.592682 0.765224 -1.002890 16 8 0 1.490126 0.441587 -0.888683 17 8 0 1.989964 -0.753305 -1.060193 18 8 0 -0.538894 -1.325729 0.028421 19 8 0 0.270136 -2.089774 0.922909 20 1 0 1.114941 -2.035529 0.452121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089746 0.000000 3 H 1.767607 1.088675 0.000000 4 H 1.767266 1.087997 1.767279 0.000000 5 C 2.138496 1.510335 2.159164 2.146218 0.000000 6 H 2.557812 2.154745 3.058387 2.426427 1.087504 7 C 2.743164 2.553957 2.884792 3.484592 1.530999 8 H 2.560754 2.808050 3.305312 3.735383 2.120957 9 C 3.294888 3.072113 2.836417 4.106732 2.569029 10 H 3.919754 3.408310 3.007205 4.311710 2.813037 11 H 2.767471 2.669446 2.205169 3.718299 2.752987 12 C 4.456764 4.465437 4.252920 5.533249 3.920626 13 H 4.355201 4.623368 4.550197 5.702718 4.201354 14 H 5.188297 5.107644 4.999026 6.130176 4.270713 15 H 5.085131 5.066440 4.638253 6.126961 4.717646 16 O 3.327701 2.372430 2.580880 2.669879 1.456651 17 O 4.367477 3.508764 3.868662 3.680908 2.291346 18 O 4.082729 3.790726 4.138264 4.577461 2.435823 19 O 4.430568 4.224868 4.864637 4.797678 2.804304 20 H 4.529148 4.121538 4.771295 4.525313 2.643538 6 7 8 9 10 6 H 0.000000 7 C 2.143995 0.000000 8 H 2.416547 1.096863 0.000000 9 C 3.484512 1.520486 2.159273 0.000000 10 H 3.782477 2.137950 3.051857 1.091012 0.000000 11 H 3.741602 2.126215 2.494635 1.090738 1.755397 12 C 4.677836 2.536170 2.759208 1.522815 2.161623 13 H 4.828154 2.782728 2.555725 2.166846 3.070789 14 H 4.898121 2.822883 3.137965 2.168349 2.511476 15 H 5.579581 3.474761 3.748155 2.157487 2.504723 16 O 2.046754 2.449708 3.366269 3.032914 2.710338 17 O 2.354557 3.030817 3.919815 3.839034 3.459056 18 O 2.683632 1.415534 2.055008 2.329864 2.570097 19 O 2.455088 2.309679 2.520756 3.616185 3.921167 20 H 2.193715 2.632912 3.084378 3.921934 4.014567 11 12 13 14 15 11 H 0.000000 12 C 2.148042 0.000000 13 H 2.510661 1.091167 0.000000 14 H 3.060424 1.087686 1.762591 0.000000 15 H 2.465913 1.089395 1.763692 1.765577 0.000000 16 O 3.342625 4.448421 5.023505 4.648965 5.094381 17 O 4.396243 5.049833 5.644288 4.977316 5.785771 18 O 3.273939 2.853256 3.242767 2.569266 3.842044 19 O 4.418299 4.129964 4.279089 3.810599 5.175043 20 H 4.683666 4.682729 4.975372 4.394795 5.667714 16 17 18 19 20 16 O 0.000000 17 O 1.306530 0.000000 18 O 2.842782 2.812094 0.000000 19 O 3.343356 2.945615 1.427726 0.000000 20 H 2.841589 2.167223 1.848921 0.968648 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 0.446086 2.262349 1.707699 2 6 0 0.977118 2.068900 0.775964 3 1 0 0.527508 2.674191 -0.009330 4 1 0 2.013585 2.375868 0.899435 5 6 0 0.901745 0.597002 0.445890 6 1 0 1.514999 0.012195 1.127494 7 6 0 -0.518277 0.024732 0.447532 8 1 0 -0.874216 0.079682 1.483580 9 6 0 -1.491165 0.737624 -0.478293 10 1 0 -1.125963 0.654733 -1.503018 11 1 0 -1.484825 1.797198 -0.219504 12 6 0 -2.911613 0.198855 -0.373309 13 1 0 -3.282290 0.275262 0.650120 14 1 0 -2.959481 -0.846279 -0.670739 15 1 0 -3.580238 0.770043 -1.016322 16 8 0 1.501781 0.445697 -0.872781 17 8 0 2.002642 -0.748402 -1.046818 18 8 0 -0.532781 -1.325800 0.023751 19 8 0 0.270800 -2.094032 0.919562 20 1 0 1.118447 -2.037625 0.454168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8655773 1.3491872 1.0032904 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2068175542 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1945052093 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003641 0.002342 0.000670 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.864639769 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005614 0.000360010 -0.000063672 2 6 0.000340742 0.000563219 0.001551111 3 1 0.000314402 -0.000097782 0.000122236 4 1 -0.000124494 0.000303541 0.000103984 5 6 0.000611832 0.002430192 -0.003053985 6 1 0.000721740 0.000743960 0.000136537 7 6 -0.001987067 -0.001594448 -0.002443906 8 1 -0.000004743 -0.000053481 0.000208205 9 6 -0.000289966 0.001286355 0.000531061 10 1 0.000004719 0.000140094 -0.000087524 11 1 -0.000488911 -0.000204447 -0.000434117 12 6 -0.000274614 0.000294470 -0.000418822 13 1 -0.000072277 -0.000043029 0.000006025 14 1 -0.000160888 0.000000003 0.000020090 15 1 -0.000278959 -0.000243922 0.000107574 16 8 0.001240787 -0.005604207 0.002127735 17 8 -0.001344920 0.003632153 0.000152314 18 8 0.002059396 -0.000801764 0.005763480 19 8 -0.001246278 0.002541425 -0.004861700 20 1 0.000985115 -0.003652343 0.000533373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763480 RMS 0.001694621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009309289 RMS 0.001418549 Search for a local minimum. Step number 2 out of a maximum of 105 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=-1.94D-03 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3500D-01 Trust test= 7.76D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00311 0.00319 0.00473 0.00770 Eigenvalues --- 0.00840 0.01349 0.03488 0.03961 0.04018 Eigenvalues --- 0.04760 0.04803 0.04928 0.05473 0.05572 Eigenvalues --- 0.05617 0.05783 0.07588 0.07674 0.08342 Eigenvalues --- 0.12198 0.15512 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.16920 0.16971 Eigenvalues --- 0.19397 0.19750 0.21865 0.23091 0.25082 Eigenvalues --- 0.28330 0.29028 0.29732 0.31287 0.33519 Eigenvalues --- 0.33985 0.34024 0.34083 0.34133 0.34245 Eigenvalues --- 0.34315 0.34376 0.34522 0.34738 0.35237 Eigenvalues --- 0.36989 0.42192 0.51091 0.56819 RFO step: Lambda=-2.30952080D-03 EMin= 2.30916934D-03 Quartic linear search produced a step of -0.17406. Iteration 1 RMS(Cart)= 0.06742080 RMS(Int)= 0.01795060 Iteration 2 RMS(Cart)= 0.03001554 RMS(Int)= 0.00266009 Iteration 3 RMS(Cart)= 0.00245021 RMS(Int)= 0.00001339 Iteration 4 RMS(Cart)= 0.00000882 RMS(Int)= 0.00001226 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00001 0.00203 -0.01015 -0.00811 2.05121 R2 2.05730 -0.00027 0.00178 -0.00957 -0.00779 2.04950 R3 2.05602 -0.00002 0.00204 -0.01026 -0.00822 2.04780 R4 2.85412 0.00149 0.00387 -0.01520 -0.01132 2.84280 R5 2.05508 0.00010 0.00152 -0.00737 -0.00585 2.04923 R6 2.89317 0.00249 0.00462 -0.01567 -0.01104 2.88213 R7 2.75267 -0.00190 0.00410 -0.02497 -0.02087 2.73180 R8 2.07277 0.00020 0.00161 -0.00757 -0.00596 2.06681 R9 2.87330 0.00174 0.00439 -0.01690 -0.01251 2.86079 R10 2.67497 0.00138 0.00401 -0.01723 -0.01322 2.66175 R11 2.06171 0.00007 0.00189 -0.00925 -0.00737 2.05434 R12 2.06120 -0.00030 0.00190 -0.01028 -0.00837 2.05282 R13 2.87770 0.00071 0.00380 -0.01693 -0.01314 2.86457 R14 2.06201 0.00003 0.00206 -0.01022 -0.00816 2.05385 R15 2.05543 0.00000 0.00193 -0.00967 -0.00774 2.04769 R16 2.05866 -0.00002 0.00217 -0.01089 -0.00872 2.04993 R17 2.46898 -0.00386 0.00615 -0.03614 -0.02999 2.43899 R18 2.69801 -0.00226 0.00787 -0.04441 -0.03654 2.66147 R19 1.83048 0.00039 0.00374 -0.01804 -0.01431 1.81617 A1 1.89314 -0.00017 -0.00034 0.00088 0.00053 1.89368 A2 1.89347 -0.00035 -0.00088 0.00323 0.00234 1.89581 A3 1.91297 0.00046 0.00087 -0.00156 -0.00069 1.91228 A4 1.89486 -0.00025 -0.00085 0.00228 0.00143 1.89629 A5 1.94291 -0.00012 0.00109 -0.00639 -0.00530 1.93761 A6 1.92549 0.00040 0.00004 0.00181 0.00185 1.92734 A7 1.93794 -0.00088 -0.00085 -0.00494 -0.00579 1.93215 A8 1.99361 0.00020 0.00238 -0.00735 -0.00499 1.98862 A9 1.85304 0.00133 0.00027 0.00972 0.01001 1.86306 A10 1.89796 0.00045 -0.00047 0.00182 0.00132 1.89928 A11 1.85380 -0.00059 -0.00144 -0.00176 -0.00318 1.85062 A12 1.92220 -0.00057 -0.00019 0.00305 0.00288 1.92507 A13 1.85800 -0.00070 -0.00054 -0.00440 -0.00499 1.85301 A14 2.00156 0.00025 0.00208 -0.00742 -0.00539 1.99618 A15 1.94530 0.00147 0.00000 0.01188 0.01189 1.95718 A16 1.92199 0.00003 -0.00002 -0.00507 -0.00513 1.91685 A17 1.90419 -0.00017 -0.00107 0.00249 0.00144 1.90563 A18 1.83224 -0.00088 -0.00058 0.00295 0.00238 1.83463 A19 1.89874 -0.00011 0.00026 -0.00177 -0.00152 1.89723 A20 1.88312 0.00040 0.00002 0.00425 0.00427 1.88739 A21 1.97032 0.00019 0.00135 -0.00558 -0.00423 1.96609 A22 1.86994 -0.00005 -0.00069 0.00185 0.00116 1.87111 A23 1.92848 -0.00005 -0.00058 0.00164 0.00106 1.92954 A24 1.91002 -0.00038 -0.00045 0.00004 -0.00041 1.90961 A25 1.93559 -0.00002 0.00071 -0.00378 -0.00307 1.93252 A26 1.94138 0.00012 0.00055 -0.00227 -0.00172 1.93965 A27 1.92443 0.00052 0.00009 0.00251 0.00260 1.92703 A28 1.88474 -0.00012 -0.00034 0.00060 0.00025 1.88499 A29 1.88430 -0.00023 -0.00058 0.00191 0.00134 1.88564 A30 1.89166 -0.00030 -0.00050 0.00121 0.00071 1.89237 A31 1.95351 0.00096 0.00166 -0.00506 -0.00340 1.95011 A32 1.89628 0.00931 0.00227 0.01992 0.02220 1.91847 A33 1.73122 0.00516 0.00084 0.02279 0.02363 1.75485 D1 -1.23941 -0.00026 0.00019 -0.01180 -0.01163 -1.25103 D2 0.91446 -0.00021 0.00070 -0.01886 -0.01815 0.89631 D3 3.03619 0.00014 0.00215 -0.01270 -0.01054 3.02565 D4 2.94937 -0.00027 -0.00066 -0.00781 -0.00848 2.94089 D5 -1.17995 -0.00022 -0.00015 -0.01487 -0.01501 -1.19496 D6 0.94178 0.00013 0.00130 -0.00870 -0.00740 0.93439 D7 0.84449 -0.00015 -0.00033 -0.00768 -0.00802 0.83646 D8 2.99836 -0.00010 0.00018 -0.01474 -0.01455 2.98381 D9 -1.16310 0.00025 0.00163 -0.00857 -0.00694 -1.17003 D10 -1.15246 0.00053 -0.00113 -0.04337 -0.04452 -1.19698 D11 0.97753 0.00023 -0.00023 -0.05773 -0.05795 0.91958 D12 3.05615 0.00035 0.00048 -0.05026 -0.04978 3.00637 D13 1.02284 -0.00014 -0.00089 -0.05376 -0.05466 0.96818 D14 -3.13035 -0.00044 0.00002 -0.06812 -0.06809 3.08474 D15 -1.05173 -0.00032 0.00073 -0.06065 -0.05992 -1.11166 D16 3.04755 -0.00090 -0.00298 -0.05313 -0.05612 2.99143 D17 -1.10564 -0.00121 -0.00207 -0.06750 -0.06955 -1.17519 D18 0.97298 -0.00109 -0.00136 -0.06003 -0.06138 0.91160 D19 2.67737 -0.00049 0.00069 -0.01244 -0.01177 2.66560 D20 0.61325 0.00017 0.00222 -0.01063 -0.00842 0.60483 D21 -1.43900 0.00027 0.00367 -0.01337 -0.00967 -1.44867 D22 1.06394 0.00068 -0.00048 0.00439 0.00389 1.06783 D23 -0.95910 0.00059 0.00018 0.00086 0.00103 -0.95807 D24 -3.07196 0.00067 -0.00011 0.00141 0.00129 -3.07066 D25 -3.12441 -0.00003 0.00025 -0.01021 -0.00995 -3.13436 D26 1.13574 -0.00012 0.00091 -0.01373 -0.01282 1.12292 D27 -0.97712 -0.00004 0.00061 -0.01318 -0.01256 -0.98968 D28 -1.07695 -0.00070 -0.00133 -0.00815 -0.00948 -1.08643 D29 -3.09999 -0.00079 -0.00067 -0.01168 -0.01235 -3.11233 D30 1.07034 -0.00071 -0.00097 -0.01113 -0.01209 1.05826 D31 1.05204 -0.00088 -0.00329 -0.02361 -0.02692 1.02512 D32 -0.99475 -0.00079 -0.00197 -0.02679 -0.02878 -1.02353 D33 -3.05431 -0.00027 -0.00113 -0.02367 -0.02477 -3.07908 D34 1.00733 0.00010 0.00021 0.00027 0.00049 1.00781 D35 -1.09055 0.00018 -0.00021 0.00357 0.00336 -1.08719 D36 3.09350 0.00013 0.00000 0.00187 0.00187 3.09537 D37 3.13799 0.00006 0.00107 -0.00475 -0.00368 3.13431 D38 1.04012 0.00014 0.00065 -0.00145 -0.00080 1.03931 D39 -1.05902 0.00009 0.00086 -0.00316 -0.00230 -1.06131 D40 -1.09018 -0.00027 -0.00038 -0.00149 -0.00187 -1.09205 D41 3.09513 -0.00019 -0.00080 0.00181 0.00100 3.09613 D42 0.99600 -0.00023 -0.00059 0.00010 -0.00049 0.99550 D43 -1.60099 -0.00460 -0.02466 -0.34250 -0.36716 -1.96815 Item Value Threshold Converged? Maximum Force 0.009309 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.541686 0.001800 NO RMS Displacement 0.088984 0.001200 NO Predicted change in Energy=-1.471360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.382019 2.327682 1.619592 2 6 0 0.943817 2.104126 0.718141 3 1 0 0.510495 2.662202 -0.104680 4 1 0 1.967257 2.431665 0.858068 5 6 0 0.898031 0.624599 0.449908 6 1 0 1.504964 0.085639 1.169000 7 6 0 -0.509692 0.037764 0.456251 8 1 0 -0.857453 0.091594 1.491801 9 6 0 -1.488230 0.751688 -0.451804 10 1 0 -1.129311 0.680775 -1.475504 11 1 0 -1.491270 1.804604 -0.184553 12 6 0 -2.895826 0.199927 -0.341917 13 1 0 -3.254723 0.262756 0.682039 14 1 0 -2.932998 -0.839273 -0.646636 15 1 0 -3.574310 0.766169 -0.971022 16 8 0 1.522934 0.415028 -0.836699 17 8 0 2.044400 -0.762008 -0.928664 18 8 0 -0.526899 -1.305070 0.031421 19 8 0 0.295254 -2.083848 0.868757 20 1 0 0.995621 -2.322177 0.255280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085453 0.000000 3 H 1.761115 1.084551 0.000000 4 H 1.761736 1.083647 1.761302 0.000000 5 C 2.129535 1.504342 2.146993 2.139001 0.000000 6 H 2.547704 2.143000 3.041365 2.411272 1.084407 7 C 2.718866 2.539907 2.871080 3.468068 1.525156 8 H 2.559826 2.809521 3.320852 3.722437 2.109824 9 C 3.205038 3.018727 2.786658 4.059370 2.554111 10 H 3.817858 3.337045 2.914478 4.254399 2.796513 11 H 2.652878 2.614234 2.179201 3.666289 2.739291 12 C 4.372542 4.415038 4.209763 5.483630 3.898806 13 H 4.285885 4.584723 4.533556 5.657228 4.174947 14 H 5.114169 5.055286 4.940819 6.080763 4.245246 15 H 4.980175 5.005685 4.585971 6.068642 4.694776 16 O 3.315614 2.367690 2.571123 2.671420 1.445607 17 O 4.336278 3.483960 3.841487 3.660316 2.266562 18 O 4.067592 3.775872 4.102920 4.568080 2.434991 19 O 4.475810 4.240572 4.849629 4.815139 2.806147 20 H 4.884572 4.450740 5.020852 4.889422 2.954809 6 7 8 9 10 6 H 0.000000 7 C 2.137555 0.000000 8 H 2.384376 1.093709 0.000000 9 C 3.468406 1.513866 2.147372 0.000000 10 H 3.779814 2.128161 3.037424 1.087112 0.000000 11 H 3.710036 2.120342 2.479172 1.086308 1.749446 12 C 4.654341 2.521310 2.743943 1.515864 2.153325 13 H 4.787809 2.763476 2.536122 2.155261 3.057303 14 H 4.883391 2.803207 3.122069 2.157886 2.500171 15 H 5.553543 3.458261 3.728521 2.149774 2.497962 16 O 2.032646 2.438363 3.345559 3.054275 2.741003 17 O 2.325875 3.013472 3.874021 3.872745 3.528895 18 O 2.712310 1.408538 2.047595 2.321189 2.564625 19 O 2.502043 2.306369 2.539580 3.600690 3.894623 20 H 2.625242 2.806364 3.284685 4.014740 4.065547 11 12 13 14 15 11 H 0.000000 12 C 2.138348 0.000000 13 H 2.497607 1.086848 0.000000 14 H 3.046668 1.083592 1.755948 0.000000 15 H 2.456815 1.084778 1.757319 1.758963 0.000000 16 O 3.382550 4.451575 5.015551 4.633004 5.111090 17 O 4.431948 5.067093 5.632514 4.985981 5.822974 18 O 3.262933 2.831292 3.212850 2.542841 3.818591 19 O 4.406949 4.106623 4.259549 3.777168 5.145961 20 H 4.838224 4.675577 4.992938 4.294940 5.650307 16 17 18 19 20 16 O 0.000000 17 O 1.290658 0.000000 18 O 2.813216 2.797903 0.000000 19 O 3.264990 2.835048 1.408391 0.000000 20 H 2.993788 2.221664 1.844638 0.961077 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 0.304484 2.339105 1.600216 2 6 0 0.874645 2.128020 0.701011 3 1 0 0.427453 2.669966 -0.125164 4 1 0 1.887912 2.485419 0.841887 5 6 0 0.872031 0.646680 0.438963 6 1 0 1.492462 0.128397 1.161726 7 6 0 -0.518263 0.019661 0.444577 8 1 0 -0.869921 0.067804 1.479090 9 6 0 -1.514717 0.701364 -0.468741 10 1 0 -1.151442 0.636515 -1.491306 11 1 0 -1.548649 1.754866 -0.205974 12 6 0 -2.906140 0.109841 -0.359732 13 1 0 -3.269161 0.166612 0.663122 14 1 0 -2.912707 -0.931263 -0.660117 15 1 0 -3.599094 0.653714 -0.992790 16 8 0 1.505796 0.449776 -0.845308 17 8 0 2.061083 -0.712161 -0.931077 18 8 0 -0.495860 -1.324877 0.025418 19 8 0 0.346308 -2.076197 0.867936 20 1 0 1.054709 -2.296863 0.257083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9043053 1.3763766 0.9968944 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.9184875332 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.9061839591 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.005701 0.003527 -0.015311 Ang= 1.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.862703704 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.001325800 0.001246572 0.002368111 2 6 0.000195746 0.001164026 0.000257819 3 1 -0.000545719 0.002123032 -0.001722432 4 1 0.002594343 0.001254205 0.000559837 5 6 0.001599982 0.000409480 0.002531618 6 1 0.001217995 -0.002162102 0.000978089 7 6 0.000965329 -0.000302222 0.000536291 8 1 -0.001057910 0.000053617 0.002780700 9 6 -0.001090031 0.000022894 -0.000268824 10 1 0.000852352 0.000197817 -0.002864334 11 1 -0.000309545 0.002174901 0.000405907 12 6 -0.000943533 -0.000007453 -0.000758318 13 1 -0.001353896 0.000032301 0.002671047 14 1 -0.000622583 -0.002648372 -0.000727858 15 1 -0.002376991 0.001329946 -0.001619500 16 8 -0.002489955 0.006740703 -0.000665522 17 8 0.006712536 -0.008906191 -0.006468811 18 8 -0.005123798 0.001303391 -0.006445042 19 8 -0.001762667 -0.006242982 0.009105904 20 1 0.004864143 0.002216437 -0.000654684 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105904 RMS 0.002996132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015144048 RMS 0.003214994 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.94D-03 DEPred=-1.47D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.19D-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 -0.74948. Iteration 1 RMS(Cart)= 0.05413234 RMS(Int)= 0.00923445 Iteration 2 RMS(Cart)= 0.01527671 RMS(Int)= 0.00066322 Iteration 3 RMS(Cart)= 0.00064673 RMS(Int)= 0.00000233 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05121 0.00291 0.00608 0.00000 0.00608 2.05729 R2 2.04950 0.00262 0.00584 0.00000 0.00584 2.05535 R3 2.04780 0.00290 0.00616 0.00000 0.00616 2.05396 R4 2.84280 0.00598 0.00849 0.00000 0.00849 2.85128 R5 2.04923 0.00240 0.00439 0.00000 0.00439 2.05362 R6 2.88213 0.00808 0.00828 0.00000 0.00828 2.89040 R7 2.73180 0.00849 0.01564 0.00000 0.01564 2.74744 R8 2.06681 0.00297 0.00447 0.00000 0.00447 2.07128 R9 2.86079 0.00619 0.00938 0.00000 0.00938 2.87017 R10 2.66175 0.00202 0.00991 0.00000 0.00991 2.67166 R11 2.05434 0.00297 0.00552 0.00000 0.00552 2.05987 R12 2.05282 0.00221 0.00628 0.00000 0.00628 2.05910 R13 2.86457 0.00536 0.00985 0.00000 0.00985 2.87441 R14 2.05385 0.00297 0.00612 0.00000 0.00612 2.05996 R15 2.04769 0.00277 0.00580 0.00000 0.00580 2.05349 R16 2.04993 0.00312 0.00654 0.00000 0.00654 2.05647 R17 2.43899 0.01130 0.02248 0.00000 0.02248 2.46147 R18 2.66147 0.00906 0.02738 0.00000 0.02738 2.68886 R19 1.81617 0.00341 0.01072 0.00000 0.01072 1.82689 A1 1.89368 -0.00069 -0.00040 0.00000 -0.00040 1.89328 A2 1.89581 -0.00059 -0.00176 0.00000 -0.00176 1.89406 A3 1.91228 0.00072 0.00052 0.00000 0.00052 1.91280 A4 1.89629 -0.00074 -0.00107 0.00000 -0.00107 1.89522 A5 1.93761 0.00107 0.00397 0.00000 0.00397 1.94158 A6 1.92734 0.00018 -0.00139 0.00000 -0.00139 1.92595 A7 1.93215 -0.00005 0.00434 0.00000 0.00434 1.93649 A8 1.98862 0.00096 0.00374 0.00000 0.00374 1.99237 A9 1.86306 -0.00260 -0.00750 0.00000 -0.00751 1.85555 A10 1.89928 -0.00074 -0.00099 0.00000 -0.00098 1.89829 A11 1.85062 0.00118 0.00238 0.00000 0.00238 1.85300 A12 1.92507 0.00129 -0.00216 0.00000 -0.00216 1.92292 A13 1.85301 0.00094 0.00374 0.00000 0.00375 1.85676 A14 1.99618 0.00076 0.00404 0.00000 0.00404 2.00022 A15 1.95718 -0.00118 -0.00891 0.00000 -0.00891 1.94827 A16 1.91685 -0.00078 0.00385 0.00000 0.00386 1.92071 A17 1.90563 -0.00109 -0.00108 0.00000 -0.00108 1.90455 A18 1.83463 0.00121 -0.00179 0.00000 -0.00179 1.83284 A19 1.89723 -0.00037 0.00114 0.00000 0.00114 1.89836 A20 1.88739 -0.00039 -0.00320 0.00000 -0.00320 1.88419 A21 1.96609 0.00182 0.00317 0.00000 0.00317 1.96926 A22 1.87111 0.00017 -0.00087 0.00000 -0.00087 1.87023 A23 1.92954 -0.00063 -0.00079 0.00000 -0.00079 1.92875 A24 1.90961 -0.00066 0.00031 0.00000 0.00030 1.90992 A25 1.93252 0.00035 0.00230 0.00000 0.00230 1.93482 A26 1.93965 0.00055 0.00129 0.00000 0.00129 1.94094 A27 1.92703 0.00057 -0.00195 0.00000 -0.00195 1.92508 A28 1.88499 -0.00046 -0.00019 0.00000 -0.00019 1.88480 A29 1.88564 -0.00051 -0.00100 0.00000 -0.00100 1.88464 A30 1.89237 -0.00056 -0.00053 0.00000 -0.00053 1.89184 A31 1.95011 0.01514 0.00255 0.00000 0.00255 1.95265 A32 1.91847 -0.00689 -0.01664 0.00000 -0.01664 1.90184 A33 1.75485 0.00111 -0.01771 0.00000 -0.01771 1.73714 D1 -1.25103 0.00013 0.00871 0.00000 0.00872 -1.24232 D2 0.89631 -0.00018 0.01360 0.00000 0.01360 0.90991 D3 3.02565 0.00021 0.00790 0.00000 0.00790 3.03355 D4 2.94089 -0.00015 0.00636 0.00000 0.00636 2.94725 D5 -1.19496 -0.00046 0.01125 0.00000 0.01125 -1.18371 D6 0.93439 -0.00007 0.00554 0.00000 0.00554 0.93993 D7 0.83646 -0.00004 0.00601 0.00000 0.00602 0.84248 D8 2.98381 -0.00035 0.01090 0.00000 0.01090 2.99471 D9 -1.17003 0.00004 0.00520 0.00000 0.00520 -1.16484 D10 -1.19698 0.00045 0.03336 0.00000 0.03337 -1.16361 D11 0.91958 0.00060 0.04343 0.00000 0.04343 0.96301 D12 3.00637 0.00186 0.03731 0.00000 0.03731 3.04368 D13 0.96818 0.00051 0.04097 0.00000 0.04097 1.00915 D14 3.08474 0.00065 0.05103 0.00000 0.05103 3.13577 D15 -1.11166 0.00191 0.04491 0.00000 0.04491 -1.06675 D16 2.99143 0.00221 0.04206 0.00000 0.04206 3.03349 D17 -1.17519 0.00236 0.05213 0.00000 0.05212 -1.12306 D18 0.91160 0.00361 0.04600 0.00000 0.04600 0.95760 D19 2.66560 -0.00057 0.00882 0.00000 0.00882 2.67442 D20 0.60483 0.00017 0.00631 0.00000 0.00631 0.61114 D21 -1.44867 -0.00029 0.00725 0.00000 0.00724 -1.44143 D22 1.06783 -0.00064 -0.00292 0.00000 -0.00292 1.06492 D23 -0.95807 -0.00044 -0.00077 0.00000 -0.00077 -0.95884 D24 -3.07066 -0.00049 -0.00097 0.00000 -0.00097 -3.07163 D25 -3.13436 0.00050 0.00746 0.00000 0.00746 -3.12691 D26 1.12292 0.00071 0.00961 0.00000 0.00961 1.13253 D27 -0.98968 0.00065 0.00941 0.00000 0.00941 -0.98027 D28 -1.08643 -0.00051 0.00711 0.00000 0.00711 -1.07932 D29 -3.11233 -0.00030 0.00925 0.00000 0.00925 -3.10308 D30 1.05826 -0.00035 0.00906 0.00000 0.00906 1.06731 D31 1.02512 0.00337 0.02017 0.00000 0.02018 1.04530 D32 -1.02353 0.00362 0.02157 0.00000 0.02157 -1.00196 D33 -3.07908 0.00442 0.01856 0.00000 0.01856 -3.06052 D34 1.00781 -0.00003 -0.00036 0.00000 -0.00036 1.00745 D35 -1.08719 -0.00004 -0.00252 0.00000 -0.00252 -1.08971 D36 3.09537 -0.00007 -0.00140 0.00000 -0.00140 3.09397 D37 3.13431 0.00031 0.00276 0.00000 0.00276 3.13707 D38 1.03931 0.00030 0.00060 0.00000 0.00060 1.03992 D39 -1.06131 0.00026 0.00172 0.00000 0.00172 -1.05959 D40 -1.09205 -0.00026 0.00141 0.00000 0.00140 -1.09065 D41 3.09613 -0.00027 -0.00075 0.00000 -0.00075 3.09538 D42 0.99550 -0.00030 0.00037 0.00000 0.00037 0.99587 D43 -1.96815 0.00736 0.27518 0.00000 0.27518 -1.69297 Item Value Threshold Converged? Maximum Force 0.015144 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.402990 0.001800 NO RMS Displacement 0.066409 0.001200 NO Predicted change in Energy=-4.554677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.432422 2.285344 1.672555 2 6 0 0.967171 2.080503 0.746656 3 1 0 0.518230 2.671234 -0.048612 4 1 0 2.001086 2.392721 0.868750 5 6 0 0.897560 0.605250 0.437848 6 1 0 1.512190 0.034204 1.128582 7 6 0 -0.519508 0.029684 0.448874 8 1 0 -0.868963 0.088295 1.486093 9 6 0 -1.497579 0.739654 -0.470993 10 1 0 -1.138332 0.655864 -1.496711 11 1 0 -1.492249 1.798541 -0.214049 12 6 0 -2.914479 0.198364 -0.356696 13 1 0 -3.277828 0.275258 0.668170 14 1 0 -2.961168 -0.846399 -0.651860 15 1 0 -3.588186 0.766112 -0.995478 16 8 0 1.498118 0.434019 -0.875083 17 8 0 2.003401 -0.756997 -1.026128 18 8 0 -0.536816 -1.320484 0.029917 19 8 0 0.275259 -2.088403 0.910501 20 1 0 1.093753 -2.108924 0.396445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088671 0.000000 3 H 1.765981 1.087642 0.000000 4 H 1.765882 1.086907 1.765782 0.000000 5 C 2.136251 1.508834 2.156114 2.144411 0.000000 6 H 2.555276 2.151802 3.054124 2.422630 1.086728 7 C 2.737072 2.550440 2.881350 3.480465 1.529535 8 H 2.560351 2.808389 3.309260 3.732114 2.118174 9 C 3.272439 3.058682 2.823631 4.094899 2.565296 10 H 3.894447 3.390492 2.983773 4.297444 2.808903 11 H 2.738724 2.655411 2.197951 3.705253 2.749564 12 C 4.435661 4.452756 4.241874 5.520842 3.915162 13 H 4.337648 4.613577 4.545827 5.691294 4.194736 14 H 5.169833 5.094551 4.984362 6.117853 4.264332 15 H 5.058829 5.051132 4.624792 6.112378 4.711923 16 O 3.324691 2.371255 2.578443 2.670289 1.453884 17 O 4.359668 3.502562 3.861870 3.675771 2.285132 18 O 4.079175 3.787136 4.129540 4.575202 2.435629 19 O 4.442419 4.229109 4.861387 4.802155 2.804714 20 H 4.623355 4.205945 4.835206 4.616399 2.721571 6 7 8 9 10 6 H 0.000000 7 C 2.142386 0.000000 8 H 2.408449 1.096073 0.000000 9 C 3.480662 1.518827 2.156296 0.000000 10 H 3.782049 2.135497 3.048247 1.090035 0.000000 11 H 3.733926 2.124747 2.490765 1.089628 1.753907 12 C 4.672087 2.532446 2.755380 1.521074 2.159546 13 H 4.818129 2.777900 2.550801 2.163942 3.067412 14 H 4.894525 2.817950 3.133978 2.165727 2.508645 15 H 5.573254 3.470629 3.743234 2.155557 2.503033 16 O 2.043215 2.446868 3.361212 3.038239 2.717812 17 O 2.347353 3.026478 3.908484 3.847726 3.476796 18 O 2.690849 1.413781 2.053150 2.327691 2.568729 19 O 2.466377 2.308906 2.525582 3.612394 3.914577 20 H 2.303066 2.679367 3.141235 3.947385 4.026202 11 12 13 14 15 11 H 0.000000 12 C 2.145612 0.000000 13 H 2.507388 1.090085 0.000000 14 H 3.056977 1.086661 1.760928 0.000000 15 H 2.463634 1.088238 1.762096 1.763920 0.000000 16 O 3.352787 4.449187 5.021603 4.644839 5.098555 17 O 4.405658 5.054344 5.641594 4.979459 5.795399 18 O 3.271191 2.847744 3.235260 2.562628 3.836167 19 O 4.415545 4.124259 4.274348 3.802369 5.167903 20 H 4.725294 4.685800 4.986871 4.374392 5.667789 16 17 18 19 20 16 O 0.000000 17 O 1.302554 0.000000 18 O 2.835183 2.808104 0.000000 19 O 3.323599 2.917130 1.422882 0.000000 20 H 2.871734 2.163072 1.847901 0.966751 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 0.409129 2.283815 1.680438 2 6 0 0.950160 2.085389 0.756795 3 1 0 0.500523 2.674350 -0.039393 4 1 0 1.980916 2.405572 0.884825 5 6 0 0.893907 0.610343 0.444294 6 1 0 1.509595 0.042632 1.136833 7 6 0 -0.518549 0.023455 0.446847 8 1 0 -0.873686 0.076879 1.482414 9 6 0 -1.497618 0.727713 -0.476345 10 1 0 -1.132547 0.649162 -1.500420 11 1 0 -1.502053 1.786012 -0.216977 12 6 0 -2.910702 0.174861 -0.370445 13 1 0 -3.279816 0.246485 0.652741 14 1 0 -2.947545 -0.869558 -0.668210 15 1 0 -3.585700 0.738683 -1.011338 16 8 0 1.502426 0.446945 -0.865967 17 8 0 2.017973 -0.739646 -1.017154 18 8 0 -0.522946 -1.325837 0.024747 19 8 0 0.290796 -2.089277 0.907684 20 1 0 1.112008 -2.102074 0.397730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8753076 1.3561129 1.0016016 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.8895149451 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.8771833832 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001608 0.000924 -0.004130 Ang= 0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.004101 -0.002594 0.011176 Ang= -1.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864954677 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0056 = 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 -0.000317091 0.000549344 0.000549302 2 6 0.000305250 0.000739066 0.001158940 3 1 0.000059520 0.000474268 -0.000319001 4 1 0.000557613 0.000532910 0.000212224 5 6 0.000808654 0.001809895 -0.001490005 6 1 0.000759580 -0.000121928 0.000257876 7 6 -0.001221116 -0.001194910 -0.001710452 8 1 -0.000245715 -0.000020131 0.000835896 9 6 -0.000477090 0.000980240 0.000359616 10 1 0.000210267 0.000146060 -0.000786622 11 1 -0.000427271 0.000400509 -0.000226816 12 6 -0.000436580 0.000222836 -0.000508061 13 1 -0.000390882 -0.000014014 0.000666408 14 1 -0.000276636 -0.000661864 -0.000157484 15 1 -0.000797437 0.000147284 -0.000326001 16 8 0.000539674 -0.002757206 0.001658272 17 8 0.000354724 0.000520095 -0.001777158 18 8 0.000504478 -0.000387683 0.002963718 19 8 -0.001655107 -0.000029869 -0.001883031 20 1 0.002145166 -0.001334903 0.000522378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002963718 RMS 0.000984829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004610150 RMS 0.001030097 Search for a local minimum. Step number 4 out of a maximum of 105 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 --- 0.00250 0.00311 0.00318 0.00472 0.00782 Eigenvalues --- 0.01200 0.03027 0.03497 0.03969 0.04164 Eigenvalues --- 0.04764 0.04817 0.05064 0.05478 0.05571 Eigenvalues --- 0.05624 0.05784 0.07580 0.07668 0.08325 Eigenvalues --- 0.12182 0.15154 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16046 0.16940 0.17561 Eigenvalues --- 0.19579 0.19831 0.21960 0.23345 0.28243 Eigenvalues --- 0.29025 0.29611 0.30627 0.31304 0.33515 Eigenvalues --- 0.33986 0.34029 0.34085 0.34133 0.34239 Eigenvalues --- 0.34337 0.34382 0.34530 0.34926 0.36134 Eigenvalues --- 0.37103 0.42109 0.51695 0.57065 RFO step: Lambda=-5.20204423D-04 EMin= 2.49835325D-03 Quartic linear search produced a step of 0.01313. Iteration 1 RMS(Cart)= 0.04217728 RMS(Int)= 0.00071609 Iteration 2 RMS(Cart)= 0.00094778 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 0.00073 -0.00003 0.00066 0.00063 2.05792 R2 2.05535 0.00047 -0.00003 0.00003 0.00001 2.05535 R3 2.05396 0.00071 -0.00003 0.00058 0.00056 2.05451 R4 2.85128 0.00260 -0.00004 0.00598 0.00594 2.85722 R5 2.05362 0.00066 -0.00002 0.00082 0.00080 2.05442 R6 2.89040 0.00350 -0.00004 0.00957 0.00953 2.89993 R7 2.74744 0.00074 -0.00007 -0.00111 -0.00117 2.74627 R8 2.07128 0.00087 -0.00002 0.00145 0.00143 2.07271 R9 2.87017 0.00284 -0.00004 0.00679 0.00675 2.87692 R10 2.67166 0.00119 -0.00004 0.00021 0.00017 2.67183 R11 2.05987 0.00080 -0.00002 0.00099 0.00096 2.06083 R12 2.05910 0.00033 -0.00003 -0.00043 -0.00046 2.05864 R13 2.87441 0.00185 -0.00004 0.00372 0.00368 2.87809 R14 2.05996 0.00076 -0.00003 0.00074 0.00071 2.06067 R15 2.05349 0.00069 -0.00003 0.00061 0.00058 2.05407 R16 2.05647 0.00076 -0.00003 0.00067 0.00064 2.05711 R17 2.46147 -0.00013 -0.00010 -0.00485 -0.00495 2.45652 R18 2.68886 0.00017 -0.00012 -0.00531 -0.00543 2.68343 R19 1.82689 0.00157 -0.00005 0.00029 0.00024 1.82714 A1 1.89328 -0.00030 0.00000 -0.00121 -0.00121 1.89207 A2 1.89406 -0.00040 0.00001 -0.00163 -0.00163 1.89243 A3 1.91280 0.00049 0.00000 0.00295 0.00295 1.91575 A4 1.89522 -0.00036 0.00000 -0.00240 -0.00239 1.89282 A5 1.94158 0.00017 -0.00002 0.00010 0.00008 1.94166 A6 1.92595 0.00036 0.00001 0.00204 0.00205 1.92800 A7 1.93649 -0.00062 -0.00002 -0.00729 -0.00730 1.92919 A8 1.99237 0.00063 -0.00002 0.00394 0.00390 1.99627 A9 1.85555 0.00049 0.00003 0.00674 0.00675 1.86230 A10 1.89829 0.00000 0.00000 -0.00196 -0.00195 1.89634 A11 1.85300 -0.00013 -0.00001 -0.00370 -0.00369 1.84931 A12 1.92292 -0.00041 0.00001 0.00193 0.00190 1.92481 A13 1.85676 -0.00020 -0.00002 -0.00321 -0.00322 1.85354 A14 2.00022 0.00073 -0.00002 0.00510 0.00506 2.00527 A15 1.94827 -0.00009 0.00004 0.00413 0.00413 1.95241 A16 1.92071 -0.00034 -0.00002 -0.00446 -0.00447 1.91624 A17 1.90455 -0.00022 0.00000 -0.00647 -0.00645 1.89809 A18 1.83284 0.00007 0.00001 0.00425 0.00422 1.83706 A19 1.89836 -0.00017 0.00000 -0.00043 -0.00043 1.89794 A20 1.88419 0.00019 0.00001 0.00389 0.00390 1.88810 A21 1.96926 0.00061 -0.00001 0.00259 0.00257 1.97183 A22 1.87023 0.00000 0.00000 -0.00193 -0.00193 1.86831 A23 1.92875 -0.00021 0.00000 -0.00152 -0.00152 1.92723 A24 1.90992 -0.00045 0.00000 -0.00270 -0.00271 1.90721 A25 1.93482 0.00007 -0.00001 -0.00025 -0.00026 1.93456 A26 1.94094 0.00022 -0.00001 0.00091 0.00090 1.94184 A27 1.92508 0.00053 0.00001 0.00359 0.00360 1.92868 A28 1.88480 -0.00020 0.00000 -0.00148 -0.00147 1.88333 A29 1.88464 -0.00030 0.00000 -0.00135 -0.00135 1.88329 A30 1.89184 -0.00036 0.00000 -0.00162 -0.00162 1.89022 A31 1.95265 0.00461 -0.00001 0.01726 0.01725 1.96990 A32 1.90184 0.00429 0.00007 0.01728 0.01735 1.91919 A33 1.73714 0.00372 0.00008 0.02400 0.02407 1.76122 D1 -1.24232 -0.00013 -0.00004 -0.01486 -0.01490 -1.25722 D2 0.90991 -0.00015 -0.00006 -0.02025 -0.02032 0.88959 D3 3.03355 0.00007 -0.00003 -0.01060 -0.01062 3.02293 D4 2.94725 -0.00019 -0.00003 -0.01534 -0.01537 2.93187 D5 -1.18371 -0.00021 -0.00005 -0.02073 -0.02079 -1.20450 D6 0.93993 0.00001 -0.00002 -0.01108 -0.01109 0.92884 D7 0.84248 -0.00009 -0.00003 -0.01376 -0.01378 0.82870 D8 2.99471 -0.00011 -0.00005 -0.01914 -0.01920 2.97551 D9 -1.16484 0.00011 -0.00002 -0.00950 -0.00950 -1.17434 D10 -1.16361 0.00039 -0.00015 0.05647 0.05632 -1.10729 D11 0.96301 0.00027 -0.00019 0.05171 0.05151 1.01452 D12 3.04368 0.00082 -0.00016 0.06398 0.06383 3.10751 D13 1.00915 0.00002 -0.00018 0.04822 0.04804 1.05719 D14 3.13577 -0.00010 -0.00022 0.04346 0.04323 -3.10418 D15 -1.06675 0.00045 -0.00020 0.05574 0.05555 -1.01120 D16 3.03349 -0.00037 -0.00018 0.04372 0.04354 3.07703 D17 -1.12306 -0.00048 -0.00023 0.03896 0.03873 -1.08434 D18 0.95760 0.00006 -0.00020 0.05124 0.05104 1.00864 D19 2.67442 -0.00034 -0.00004 0.00359 0.00354 2.67796 D20 0.61114 0.00020 -0.00003 0.01049 0.01047 0.62161 D21 -1.44143 0.00049 -0.00003 0.01391 0.01389 -1.42754 D22 1.06492 0.00007 0.00001 -0.01048 -0.01046 1.05445 D23 -0.95884 0.00005 0.00000 -0.01007 -0.01006 -0.96889 D24 -3.07163 0.00009 0.00000 -0.01098 -0.01097 -3.08260 D25 -3.12691 0.00006 -0.00003 -0.01445 -0.01448 -3.14139 D26 1.13253 0.00005 -0.00004 -0.01404 -0.01408 1.11845 D27 -0.98027 0.00009 -0.00004 -0.01495 -0.01499 -0.99526 D28 -1.07932 -0.00032 -0.00003 -0.02189 -0.02193 -1.10125 D29 -3.10308 -0.00034 -0.00004 -0.02147 -0.02152 -3.12460 D30 1.06731 -0.00029 -0.00004 -0.02238 -0.02243 1.04488 D31 1.04530 -0.00012 -0.00009 0.02015 0.02006 1.06535 D32 -1.00196 0.00031 -0.00009 0.02569 0.02559 -0.97636 D33 -3.06052 0.00077 -0.00008 0.03177 0.03170 -3.02883 D34 1.00745 0.00006 0.00000 0.00016 0.00016 1.00760 D35 -1.08971 0.00012 0.00001 0.00158 0.00159 -1.08812 D36 3.09397 0.00008 0.00001 0.00064 0.00064 3.09461 D37 3.13707 0.00012 -0.00001 0.00032 0.00030 3.13737 D38 1.03992 0.00018 0.00000 0.00174 0.00174 1.04165 D39 -1.05959 0.00014 -0.00001 0.00080 0.00079 -1.05881 D40 -1.09065 -0.00027 -0.00001 -0.00459 -0.00459 -1.09524 D41 3.09538 -0.00021 0.00000 -0.00316 -0.00315 3.09223 D42 0.99587 -0.00025 0.00000 -0.00411 -0.00410 0.99177 D43 -1.69297 -0.00042 -0.00121 -0.04813 -0.04933 -1.74230 Item Value Threshold Converged? Maximum Force 0.004610 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.166890 0.001800 NO RMS Displacement 0.042319 0.001200 NO Predicted change in Energy=-2.692993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.459737 2.271546 1.706791 2 6 0 0.989810 2.087121 0.773548 3 1 0 0.544607 2.705786 -0.002353 4 1 0 2.026421 2.388835 0.901663 5 6 0 0.906238 0.619561 0.419486 6 1 0 1.531643 0.030374 1.085536 7 6 0 -0.515455 0.042346 0.442728 8 1 0 -0.861759 0.123524 1.480283 9 6 0 -1.503358 0.734452 -0.486112 10 1 0 -1.143170 0.643397 -1.511422 11 1 0 -1.511212 1.796454 -0.243522 12 6 0 -2.917548 0.181429 -0.368555 13 1 0 -3.283043 0.265235 0.655407 14 1 0 -2.955516 -0.867192 -0.652198 15 1 0 -3.598181 0.734770 -1.013184 16 8 0 1.486780 0.475745 -0.904999 17 8 0 1.980086 -0.708574 -1.114443 18 8 0 -0.537345 -1.318961 0.061426 19 8 0 0.242249 -2.088163 0.965301 20 1 0 1.063096 -2.183844 0.463395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089005 0.000000 3 H 1.765486 1.087646 0.000000 4 H 1.765358 1.087202 1.764504 0.000000 5 C 2.141395 1.511978 2.158949 2.148868 0.000000 6 H 2.560819 2.149681 3.052142 2.416806 1.087150 7 C 2.741932 2.560541 2.900990 3.489666 1.534578 8 H 2.532124 2.789892 3.293046 3.715914 2.120650 9 C 3.320425 3.103602 2.883460 4.137903 2.576715 10 H 3.946780 3.443114 3.062569 4.349235 2.815856 11 H 2.813196 2.715517 2.260849 3.765264 2.769246 12 C 4.481261 4.494831 4.300349 5.561378 3.928652 13 H 4.374825 4.646558 4.586921 5.723699 4.210853 14 H 5.203889 5.130918 5.043742 6.151089 4.274586 15 H 5.121196 5.105970 4.697806 6.167554 4.728172 16 O 3.331841 2.379293 2.583707 2.686104 1.453263 17 O 4.376293 3.515831 3.867195 3.696048 2.295655 18 O 4.073468 3.800094 4.168126 4.585482 2.443360 19 O 4.427660 4.246012 4.899971 4.819837 2.840874 20 H 4.664824 4.282839 4.939052 4.693556 2.808134 6 7 8 9 10 6 H 0.000000 7 C 2.145684 0.000000 8 H 2.427525 1.096831 0.000000 9 C 3.489561 1.522401 2.156755 0.000000 10 H 3.778176 2.138688 3.049550 1.090544 0.000000 11 H 3.760905 2.130579 2.488371 1.089386 1.752874 12 C 4.683214 2.539207 2.765470 1.523019 2.160550 13 H 4.839563 2.784682 2.561859 2.165759 3.068747 14 H 4.894889 2.824892 3.148462 2.168320 2.510925 15 H 5.587119 3.478840 3.752200 2.160113 2.506725 16 O 2.040245 2.452172 3.365897 3.030399 2.704162 17 O 2.363695 3.035850 3.937140 3.822500 3.426390 18 O 2.673989 1.413869 2.049186 2.334412 2.586836 19 O 2.482980 2.320833 2.524995 3.622278 3.938903 20 H 2.347202 2.729134 3.172236 4.000588 4.093996 11 12 13 14 15 11 H 0.000000 12 C 2.145162 0.000000 13 H 2.508404 1.090462 0.000000 14 H 3.057457 1.086968 1.760538 0.000000 15 H 2.464750 1.088575 1.761809 1.763409 0.000000 16 O 3.342122 4.446627 5.022986 4.647728 5.092703 17 O 4.384386 5.033415 5.637482 4.959738 5.762860 18 O 3.278296 2.846299 3.225112 2.561426 3.839442 19 O 4.430139 4.112728 4.249965 3.785865 5.160645 20 H 4.792658 4.704485 4.992372 4.373484 5.694392 16 17 18 19 20 16 O 0.000000 17 O 1.299935 0.000000 18 O 2.872634 2.844767 0.000000 19 O 3.408886 3.041163 1.420010 0.000000 20 H 3.020832 2.346671 1.863066 0.966878 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 0.542080 2.209773 1.756332 2 6 0 1.074800 2.019140 0.825848 3 1 0 0.664920 2.669074 0.056069 4 1 0 2.121562 2.274810 0.970523 5 6 0 0.934050 0.562623 0.445291 6 1 0 1.526474 -0.063566 1.107724 7 6 0 -0.510713 0.045341 0.442920 8 1 0 -0.865369 0.123337 1.477896 9 6 0 -1.457930 0.794043 -0.484403 10 1 0 -1.089959 0.705389 -1.507156 11 1 0 -1.424185 1.851158 -0.223383 12 6 0 -2.895284 0.299009 -0.391973 13 1 0 -3.268845 0.380668 0.629248 14 1 0 -2.973772 -0.742114 -0.694303 15 1 0 -3.544632 0.891345 -1.034219 16 8 0 1.523443 0.417092 -0.875092 17 8 0 1.969191 -0.783174 -1.099813 18 8 0 -0.585078 -1.307161 0.037661 19 8 0 0.151093 -2.123704 0.936403 20 1 0 0.973005 -2.245238 0.441890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8335924 1.3365504 1.0019023 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 512.6630573195 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 = 512.6507103993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.007343 -0.000116 0.023798 Ang= -2.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864953106 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0057 = 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 -0.000236066 0.000008035 0.000320885 2 6 -0.000406857 -0.000268984 -0.000235923 3 1 -0.000358100 0.000457198 -0.000503850 4 1 0.000460038 0.000154157 0.000009390 5 6 0.000277673 -0.001139602 -0.000659494 6 1 0.000168256 -0.000755854 0.000577548 7 6 0.000528008 0.000202678 0.001609060 8 1 -0.000032377 0.000202302 0.000510072 9 6 0.000321532 -0.000635855 -0.000500686 10 1 0.000059648 0.000054179 -0.000446112 11 1 0.000531857 0.000644381 0.000325212 12 6 0.000055164 -0.000103381 0.000132919 13 1 -0.000268960 -0.000012077 0.000503913 14 1 -0.000082371 -0.000436761 -0.000116251 15 1 -0.000233045 0.000333662 -0.000304763 16 8 -0.001207189 0.002388770 -0.000540395 17 8 0.000337717 -0.001938554 0.001279506 18 8 0.000039406 -0.000773203 -0.001585731 19 8 0.000147290 0.001156607 0.000357400 20 1 -0.000101624 0.000462301 -0.000732701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388770 RMS 0.000685028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003987507 RMS 0.000704942 Search for a local minimum. Step number 5 out of a maximum of 105 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 DE= 1.57D-06 DEPred=-2.69D-04 R=-5.83D-03 Trust test=-5.83D-03 RLast= 1.85D-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 -0.51421. Iteration 1 RMS(Cart)= 0.02179382 RMS(Int)= 0.00018700 Iteration 2 RMS(Cart)= 0.00024768 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00039 -0.00033 0.00000 -0.00033 2.05760 R2 2.05535 0.00077 0.00000 0.00000 0.00000 2.05535 R3 2.05451 0.00048 -0.00029 0.00000 -0.00029 2.05423 R4 2.85722 0.00021 -0.00305 0.00000 -0.00305 2.85417 R5 2.05442 0.00086 -0.00041 0.00000 -0.00041 2.05401 R6 2.89993 -0.00131 -0.00490 0.00000 -0.00490 2.89503 R7 2.74627 -0.00107 0.00060 0.00000 0.00060 2.74687 R8 2.07271 0.00051 -0.00074 0.00000 -0.00074 2.07197 R9 2.87692 -0.00007 -0.00347 0.00000 -0.00347 2.87345 R10 2.67183 -0.00029 -0.00009 0.00000 -0.00009 2.67174 R11 2.06083 0.00043 -0.00049 0.00000 -0.00049 2.06033 R12 2.05864 0.00070 0.00024 0.00000 0.00024 2.05888 R13 2.87809 0.00059 -0.00189 0.00000 -0.00189 2.87620 R14 2.06067 0.00056 -0.00037 0.00000 -0.00037 2.06031 R15 2.05407 0.00045 -0.00030 0.00000 -0.00030 2.05377 R16 2.05711 0.00050 -0.00033 0.00000 -0.00033 2.05678 R17 2.45652 0.00169 0.00254 0.00000 0.00254 2.45907 R18 2.68343 -0.00109 0.00279 0.00000 0.00279 2.68622 R19 1.82714 0.00025 -0.00012 0.00000 -0.00012 1.82701 A1 1.89207 0.00000 0.00062 0.00000 0.00062 1.89269 A2 1.89243 0.00006 0.00084 0.00000 0.00084 1.89327 A3 1.91575 -0.00011 -0.00152 0.00000 -0.00152 1.91423 A4 1.89282 -0.00002 0.00123 0.00000 0.00123 1.89405 A5 1.94166 0.00005 -0.00004 0.00000 -0.00004 1.94162 A6 1.92800 0.00003 -0.00105 0.00000 -0.00105 1.92695 A7 1.92919 0.00046 0.00375 0.00000 0.00375 1.93294 A8 1.99627 -0.00048 -0.00201 0.00000 -0.00200 1.99427 A9 1.86230 0.00065 -0.00347 0.00000 -0.00347 1.85884 A10 1.89634 -0.00001 0.00100 0.00000 0.00100 1.89734 A11 1.84931 -0.00025 0.00190 0.00000 0.00189 1.85121 A12 1.92481 -0.00035 -0.00098 0.00000 -0.00096 1.92385 A13 1.85354 -0.00008 0.00165 0.00000 0.00165 1.85519 A14 2.00527 0.00021 -0.00260 0.00000 -0.00259 2.00268 A15 1.95241 -0.00097 -0.00213 0.00000 -0.00212 1.95029 A16 1.91624 0.00002 0.00230 0.00000 0.00229 1.91854 A17 1.89809 0.00069 0.00332 0.00000 0.00332 1.90141 A18 1.83706 0.00018 -0.00217 0.00000 -0.00216 1.83490 A19 1.89794 0.00012 0.00022 0.00000 0.00022 1.89816 A20 1.88810 -0.00051 -0.00201 0.00000 -0.00201 1.88609 A21 1.97183 0.00020 -0.00132 0.00000 -0.00132 1.97051 A22 1.86831 0.00000 0.00099 0.00000 0.00099 1.86930 A23 1.92723 -0.00009 0.00078 0.00000 0.00078 1.92801 A24 1.90721 0.00026 0.00139 0.00000 0.00140 1.90860 A25 1.93456 0.00016 0.00013 0.00000 0.00013 1.93470 A26 1.94184 0.00010 -0.00046 0.00000 -0.00046 1.94138 A27 1.92868 -0.00020 -0.00185 0.00000 -0.00185 1.92683 A28 1.88333 -0.00009 0.00076 0.00000 0.00076 1.88409 A29 1.88329 0.00000 0.00069 0.00000 0.00069 1.88398 A30 1.89022 0.00003 0.00084 0.00000 0.00084 1.89105 A31 1.96990 -0.00399 -0.00887 0.00000 -0.00887 1.96103 A32 1.91919 -0.00286 -0.00892 0.00000 -0.00892 1.91027 A33 1.76122 -0.00152 -0.01238 0.00000 -0.01238 1.74884 D1 -1.25722 0.00009 0.00766 0.00000 0.00766 -1.24956 D2 0.88959 0.00008 0.01045 0.00000 0.01045 0.90004 D3 3.02293 -0.00020 0.00546 0.00000 0.00546 3.02839 D4 2.93187 0.00014 0.00791 0.00000 0.00791 2.93978 D5 -1.20450 0.00013 0.01069 0.00000 0.01069 -1.19381 D6 0.92884 -0.00015 0.00570 0.00000 0.00570 0.93454 D7 0.82870 0.00011 0.00709 0.00000 0.00709 0.83579 D8 2.97551 0.00010 0.00987 0.00000 0.00987 2.98539 D9 -1.17434 -0.00018 0.00489 0.00000 0.00488 -1.16946 D10 -1.10729 -0.00035 -0.02896 0.00000 -0.02896 -1.13625 D11 1.01452 -0.00025 -0.02649 0.00000 -0.02649 0.98804 D12 3.10751 -0.00060 -0.03282 0.00000 -0.03282 3.07468 D13 1.05719 -0.00010 -0.02470 0.00000 -0.02470 1.03248 D14 -3.10418 0.00000 -0.02223 0.00000 -0.02223 -3.12641 D15 -1.01120 -0.00035 -0.02856 0.00000 -0.02856 -1.03976 D16 3.07703 -0.00060 -0.02239 0.00000 -0.02239 3.05465 D17 -1.08434 -0.00051 -0.01991 0.00000 -0.01991 -1.10425 D18 1.00864 -0.00085 -0.02625 0.00000 -0.02625 0.98240 D19 2.67796 0.00025 -0.00182 0.00000 -0.00182 2.67614 D20 0.62161 -0.00047 -0.00538 0.00000 -0.00538 0.61623 D21 -1.42754 -0.00013 -0.00714 0.00000 -0.00714 -1.43468 D22 1.05445 -0.00036 0.00538 0.00000 0.00538 1.05983 D23 -0.96889 -0.00015 0.00517 0.00000 0.00517 -0.96373 D24 -3.08260 -0.00025 0.00564 0.00000 0.00564 -3.07696 D25 -3.14139 -0.00031 0.00745 0.00000 0.00745 -3.13394 D26 1.11845 -0.00010 0.00724 0.00000 0.00724 1.12569 D27 -0.99526 -0.00020 0.00771 0.00000 0.00771 -0.98755 D28 -1.10125 0.00060 0.01127 0.00000 0.01128 -1.08997 D29 -3.12460 0.00081 0.01106 0.00000 0.01107 -3.11353 D30 1.04488 0.00071 0.01154 0.00000 0.01154 1.05642 D31 1.06535 -0.00088 -0.01031 0.00000 -0.01031 1.05504 D32 -0.97636 -0.00064 -0.01316 0.00000 -0.01316 -0.98953 D33 -3.02883 -0.00109 -0.01630 0.00000 -0.01630 -3.04513 D34 1.00760 -0.00017 -0.00008 0.00000 -0.00008 1.00752 D35 -1.08812 -0.00023 -0.00082 0.00000 -0.00082 -1.08893 D36 3.09461 -0.00020 -0.00033 0.00000 -0.00033 3.09428 D37 3.13737 0.00006 -0.00016 0.00000 -0.00015 3.13722 D38 1.04165 0.00000 -0.00089 0.00000 -0.00089 1.04076 D39 -1.05881 0.00003 -0.00040 0.00000 -0.00040 -1.05921 D40 -1.09524 0.00016 0.00236 0.00000 0.00236 -1.09288 D41 3.09223 0.00011 0.00162 0.00000 0.00162 3.09385 D42 0.99177 0.00013 0.00211 0.00000 0.00211 0.99388 D43 -1.74230 0.00009 0.02537 0.00000 0.02537 -1.71694 Item Value Threshold Converged? Maximum Force 0.003988 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.085586 0.001800 NO RMS Displacement 0.021777 0.001200 NO Predicted change in Energy=-1.104366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.445565 2.278833 1.689285 2 6 0 0.978057 2.083908 0.759761 3 1 0 0.530861 2.688246 -0.026217 4 1 0 2.013264 2.391128 0.884826 5 6 0 0.901793 0.612194 0.428958 6 1 0 1.521724 0.032293 1.107798 7 6 0 -0.517547 0.035857 0.445949 8 1 0 -0.865454 0.105485 1.483396 9 6 0 -1.500383 0.737163 -0.478344 10 1 0 -1.140681 0.649778 -1.503865 11 1 0 -1.501422 1.797621 -0.228421 12 6 0 -2.915999 0.190223 -0.362460 13 1 0 -3.280390 0.270545 0.661967 14 1 0 -2.958488 -0.856453 -0.651979 15 1 0 -3.593066 0.750978 -1.004139 16 8 0 1.492643 0.454208 -0.889692 17 8 0 1.992273 -0.733856 -1.069152 18 8 0 -0.537156 -1.319870 0.045304 19 8 0 0.259160 -2.088596 0.937250 20 1 0 1.079330 -2.145843 0.428555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088833 0.000000 3 H 1.765741 1.087644 0.000000 4 H 1.765629 1.087050 1.765162 0.000000 5 C 2.138750 1.510361 2.157491 2.146577 0.000000 6 H 2.557966 2.150774 3.053176 2.419800 1.086933 7 C 2.739417 2.555352 2.890894 3.484956 1.531985 8 H 2.546488 2.799346 3.301406 3.724173 2.119376 9 C 3.295766 3.080469 2.852559 4.115768 2.570848 10 H 3.919974 3.416106 3.022060 4.322674 2.812279 11 H 2.774873 2.684451 2.228065 3.734245 2.759135 12 C 4.457809 4.473153 4.270131 5.540518 3.921726 13 H 4.355610 4.629494 4.565578 5.706952 4.202579 14 H 5.186435 5.112252 5.013185 6.134074 4.269323 15 H 5.089146 5.077717 4.660055 6.139154 4.719829 16 O 3.328175 2.375167 2.580995 2.677988 1.453582 17 O 4.367789 3.509039 3.864482 3.685648 2.290269 18 O 4.076650 3.793683 4.148587 4.580497 2.439392 19 O 4.435622 4.237701 4.880606 4.811191 2.822340 20 H 4.644227 4.243907 4.886312 4.654516 2.763744 6 7 8 9 10 6 H 0.000000 7 C 2.143988 0.000000 8 H 2.417654 1.096441 0.000000 9 C 3.485085 1.520563 2.156519 0.000000 10 H 3.780274 2.137047 3.048890 1.090282 0.000000 11 H 3.747169 2.127580 2.489598 1.089510 1.753406 12 C 4.677605 2.535730 2.760272 1.522019 2.160034 13 H 4.828646 2.781194 2.556150 2.164825 3.068061 14 H 4.894792 2.821322 3.141010 2.166987 2.509754 15 H 5.580131 3.474618 3.747581 2.157771 2.504828 16 O 2.041770 2.449453 3.363595 3.034382 2.711061 17 O 2.355316 3.031038 3.922576 3.835570 3.452365 18 O 2.682578 1.413824 2.051226 2.330965 2.577534 19 O 2.474132 2.314725 2.525277 3.617293 3.926485 20 H 2.324082 2.703726 3.156478 3.973551 4.059334 11 12 13 14 15 11 H 0.000000 12 C 2.145396 0.000000 13 H 2.507883 1.090268 0.000000 14 H 3.057213 1.086810 1.760739 0.000000 15 H 2.464178 1.088402 1.761957 1.763673 0.000000 16 O 3.347605 4.447896 5.022272 4.646171 5.095646 17 O 4.395579 5.044251 5.639732 4.969819 5.779704 18 O 3.274673 2.847024 3.230329 2.561993 3.837751 19 O 4.422795 4.118725 4.262598 3.794349 5.164477 20 H 4.758446 4.695270 4.990047 4.374250 5.681151 16 17 18 19 20 16 O 0.000000 17 O 1.301282 0.000000 18 O 2.853359 2.825498 0.000000 19 O 3.365271 2.977357 1.421487 0.000000 20 H 2.944294 2.251732 1.855301 0.966813 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 0.473616 2.249880 1.716942 2 6 0 1.010499 2.055081 0.789921 3 1 0 0.579408 2.673751 0.006099 4 1 0 2.049412 2.344527 0.926150 5 6 0 0.913509 0.587902 0.444709 6 1 0 1.518571 -0.008107 1.123013 7 6 0 -0.514920 0.034215 0.444922 8 1 0 -0.870122 0.099787 1.480159 9 6 0 -1.478893 0.759689 -0.480581 10 1 0 -1.112278 0.676064 -1.503965 11 1 0 -1.465083 1.817667 -0.220725 12 6 0 -2.903937 0.234417 -0.381177 13 1 0 -3.275344 0.311066 0.641010 14 1 0 -2.960726 -0.808717 -0.680845 15 1 0 -3.566734 0.811855 -1.022960 16 8 0 1.512502 0.432707 -0.870595 17 8 0 1.994597 -0.761486 -1.057201 18 8 0 -0.552847 -1.317255 0.031416 19 8 0 0.223827 -2.106853 0.922448 20 1 0 1.047103 -2.172499 0.419821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8543278 1.3469125 1.0016986 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 513.7923582946 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 = 513.7800161123 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.003415 -0.000060 0.011429 Ang= -1.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.003928 0.000053 -0.012372 Ang= 1.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865075064 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0057 = 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 -0.000278236 0.000285942 0.000442746 2 6 -0.000045677 0.000228078 0.000490278 3 1 -0.000148829 0.000467247 -0.000403000 4 1 0.000509153 0.000346834 0.000114421 5 6 0.000560864 0.000385270 -0.001106082 6 1 0.000466474 -0.000439975 0.000412227 7 6 -0.000341423 -0.000509459 -0.000102854 8 1 -0.000140509 0.000088911 0.000679383 9 6 -0.000072027 0.000191438 -0.000067084 10 1 0.000137415 0.000100457 -0.000620541 11 1 0.000036823 0.000518736 0.000035951 12 6 -0.000198535 0.000063092 -0.000196194 13 1 -0.000332030 -0.000012860 0.000587525 14 1 -0.000182983 -0.000551134 -0.000137990 15 1 -0.000521821 0.000236664 -0.000315049 16 8 -0.000330195 -0.000276401 0.000545358 17 8 0.000288066 -0.000716589 -0.000154155 18 8 0.000270723 -0.000550466 0.000800018 19 8 -0.000677061 0.000606796 -0.000916411 20 1 0.000999807 -0.000462582 -0.000088546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106082 RMS 0.000440631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436029 RMS 0.000444620 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00308 0.00311 0.00363 0.00472 0.00788 Eigenvalues --- 0.01264 0.03115 0.03496 0.03963 0.04132 Eigenvalues --- 0.04802 0.04970 0.05112 0.05476 0.05560 Eigenvalues --- 0.05620 0.05772 0.07605 0.07726 0.08374 Eigenvalues --- 0.12245 0.15093 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16026 0.16995 0.17569 Eigenvalues --- 0.19587 0.19869 0.21926 0.26707 0.28554 Eigenvalues --- 0.29067 0.29195 0.30133 0.31558 0.33539 Eigenvalues --- 0.33987 0.34035 0.34088 0.34134 0.34221 Eigenvalues --- 0.34340 0.34386 0.34514 0.35110 0.36878 Eigenvalues --- 0.38786 0.42252 0.51439 0.58508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.19411748D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00551 -0.00551 Iteration 1 RMS(Cart)= 0.02928451 RMS(Int)= 0.00034476 Iteration 2 RMS(Cart)= 0.00040428 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00056 0.00000 0.00144 0.00143 2.05903 R2 2.05535 0.00061 0.00000 0.00148 0.00148 2.05683 R3 2.05423 0.00060 0.00000 0.00150 0.00150 2.05572 R4 2.85417 0.00144 -0.00002 0.00510 0.00508 2.85925 R5 2.05401 0.00076 0.00000 0.00200 0.00200 2.05601 R6 2.89503 0.00105 -0.00003 0.00477 0.00474 2.89977 R7 2.74687 -0.00026 0.00000 -0.00090 -0.00089 2.74598 R8 2.07197 0.00069 0.00000 0.00205 0.00204 2.07402 R9 2.87345 0.00142 -0.00002 0.00528 0.00526 2.87871 R10 2.67174 0.00044 0.00000 0.00015 0.00015 2.67189 R11 2.06033 0.00062 0.00000 0.00169 0.00169 2.06202 R12 2.05888 0.00051 0.00000 0.00108 0.00108 2.05996 R13 2.87620 0.00124 -0.00001 0.00425 0.00424 2.88044 R14 2.06031 0.00066 0.00000 0.00172 0.00172 2.06203 R15 2.05377 0.00057 0.00000 0.00145 0.00145 2.05522 R16 2.05678 0.00063 0.00000 0.00161 0.00161 2.05839 R17 2.45907 0.00079 0.00001 -0.00036 -0.00034 2.45872 R18 2.68622 -0.00053 0.00002 -0.00316 -0.00315 2.68308 R19 1.82701 0.00092 0.00000 0.00115 0.00115 1.82816 A1 1.89269 -0.00016 0.00000 -0.00110 -0.00110 1.89159 A2 1.89327 -0.00018 0.00000 -0.00105 -0.00104 1.89223 A3 1.91423 0.00020 -0.00001 0.00168 0.00167 1.91590 A4 1.89405 -0.00020 0.00001 -0.00169 -0.00168 1.89237 A5 1.94162 0.00012 0.00000 0.00058 0.00058 1.94220 A6 1.92695 0.00020 -0.00001 0.00146 0.00145 1.92840 A7 1.93294 -0.00010 0.00002 -0.00107 -0.00105 1.93189 A8 1.99427 0.00011 -0.00001 0.00245 0.00244 1.99671 A9 1.85884 0.00069 -0.00002 0.00621 0.00619 1.86502 A10 1.89734 -0.00001 0.00001 -0.00285 -0.00285 1.89449 A11 1.85121 -0.00023 0.00001 -0.00403 -0.00402 1.84719 A12 1.92385 -0.00049 -0.00001 -0.00106 -0.00109 1.92276 A13 1.85519 -0.00018 0.00001 -0.00171 -0.00171 1.85349 A14 2.00268 0.00060 -0.00001 0.00329 0.00328 2.00596 A15 1.95029 -0.00065 -0.00001 -0.00422 -0.00423 1.94606 A16 1.91854 -0.00018 0.00001 -0.00060 -0.00058 1.91795 A17 1.90141 0.00030 0.00002 0.00109 0.00110 1.90251 A18 1.83490 0.00011 -0.00001 0.00214 0.00213 1.83703 A19 1.89816 -0.00003 0.00000 0.00079 0.00079 1.89894 A20 1.88609 -0.00015 -0.00001 -0.00018 -0.00019 1.88590 A21 1.97051 0.00041 -0.00001 0.00259 0.00258 1.97309 A22 1.86930 0.00000 0.00001 -0.00175 -0.00174 1.86756 A23 1.92801 -0.00015 0.00000 -0.00042 -0.00042 1.92759 A24 1.90860 -0.00011 0.00001 -0.00124 -0.00124 1.90736 A25 1.93470 0.00011 0.00000 0.00046 0.00046 1.93516 A26 1.94138 0.00016 0.00000 0.00108 0.00108 1.94246 A27 1.92683 0.00017 -0.00001 0.00169 0.00168 1.92851 A28 1.88409 -0.00015 0.00000 -0.00112 -0.00112 1.88297 A29 1.88398 -0.00015 0.00000 -0.00110 -0.00110 1.88288 A30 1.89105 -0.00017 0.00000 -0.00117 -0.00117 1.88989 A31 1.96103 0.00009 -0.00005 0.00508 0.00503 1.96606 A32 1.91027 0.00077 -0.00005 0.00364 0.00359 1.91386 A33 1.74884 0.00110 -0.00007 0.00987 0.00980 1.75864 D1 -1.24956 -0.00001 0.00004 -0.00905 -0.00901 -1.25856 D2 0.90004 -0.00002 0.00006 -0.01184 -0.01179 0.88825 D3 3.02839 -0.00008 0.00003 -0.00720 -0.00716 3.02123 D4 2.93978 -0.00002 0.00004 -0.00915 -0.00910 2.93067 D5 -1.19381 -0.00003 0.00006 -0.01194 -0.01189 -1.20570 D6 0.93454 -0.00008 0.00003 -0.00730 -0.00726 0.92728 D7 0.83579 0.00002 0.00004 -0.00838 -0.00834 0.82744 D8 2.98539 0.00001 0.00005 -0.01117 -0.01113 2.97426 D9 -1.16946 -0.00005 0.00003 -0.00653 -0.00649 -1.17595 D10 -1.13625 0.00000 -0.00016 -0.03559 -0.03575 -1.17200 D11 0.98804 0.00002 -0.00015 -0.03551 -0.03566 0.95238 D12 3.07468 0.00011 -0.00018 -0.03352 -0.03371 3.04098 D13 1.03248 -0.00006 -0.00014 -0.03745 -0.03758 0.99490 D14 -3.12641 -0.00004 -0.00012 -0.03737 -0.03750 3.11928 D15 -1.03976 0.00005 -0.00016 -0.03538 -0.03554 -1.07531 D16 3.05465 -0.00061 -0.00012 -0.04451 -0.04463 3.01001 D17 -1.10425 -0.00059 -0.00011 -0.04444 -0.04454 -1.14879 D18 0.98240 -0.00051 -0.00014 -0.04245 -0.04259 0.93981 D19 2.67614 -0.00004 -0.00001 0.00286 0.00284 2.67898 D20 0.61623 -0.00015 -0.00003 0.00306 0.00303 0.61926 D21 -1.43468 0.00025 -0.00004 0.00926 0.00922 -1.42546 D22 1.05983 -0.00018 0.00003 -0.00235 -0.00232 1.05751 D23 -0.96373 -0.00009 0.00003 -0.00061 -0.00058 -0.96430 D24 -3.07696 -0.00011 0.00003 -0.00057 -0.00053 -3.07749 D25 -3.13394 -0.00014 0.00004 -0.00277 -0.00273 -3.13667 D26 1.12569 -0.00004 0.00004 -0.00103 -0.00099 1.12470 D27 -0.98755 -0.00007 0.00004 -0.00098 -0.00094 -0.98849 D28 -1.08997 0.00019 0.00006 -0.00062 -0.00056 -1.09054 D29 -3.11353 0.00028 0.00006 0.00112 0.00118 -3.11235 D30 1.05642 0.00025 0.00006 0.00116 0.00123 1.05764 D31 1.05504 -0.00068 -0.00006 -0.01563 -0.01568 1.03936 D32 -0.98953 -0.00027 -0.00007 -0.01171 -0.01178 -1.00131 D33 -3.04513 -0.00026 -0.00009 -0.01268 -0.01277 -3.05790 D34 1.00752 -0.00005 0.00000 -0.00309 -0.00309 1.00443 D35 -1.08893 -0.00005 0.00000 -0.00270 -0.00271 -1.09164 D36 3.09428 -0.00006 0.00000 -0.00308 -0.00308 3.09120 D37 3.13722 0.00009 0.00000 -0.00056 -0.00056 3.13666 D38 1.04076 0.00009 0.00000 -0.00017 -0.00018 1.04058 D39 -1.05921 0.00009 0.00000 -0.00055 -0.00055 -1.05976 D40 -1.09288 -0.00006 0.00001 -0.00369 -0.00368 -1.09656 D41 3.09385 -0.00006 0.00001 -0.00331 -0.00330 3.09055 D42 0.99388 -0.00007 0.00001 -0.00368 -0.00367 0.99021 D43 -1.71694 -0.00018 0.00014 0.04486 0.04500 -1.67193 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.098088 0.001800 NO RMS Displacement 0.029246 0.001200 NO Predicted change in Energy=-7.770398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.424045 2.304852 1.656394 2 6 0 0.977505 2.088269 0.743166 3 1 0 0.552029 2.680733 -0.064691 4 1 0 2.011268 2.394992 0.886888 5 6 0 0.901774 0.608342 0.437547 6 1 0 1.510625 0.039688 1.137302 7 6 0 -0.519964 0.031065 0.446588 8 1 0 -0.865957 0.085706 1.486712 9 6 0 -1.508613 0.744612 -0.466649 10 1 0 -1.150570 0.675245 -1.495073 11 1 0 -1.511717 1.801782 -0.200818 12 6 0 -2.925827 0.194084 -0.358049 13 1 0 -3.289191 0.255487 0.669018 14 1 0 -2.969405 -0.848061 -0.666036 15 1 0 -3.606232 0.765376 -0.988245 16 8 0 1.512396 0.415642 -0.866881 17 8 0 2.006548 -0.778538 -1.017246 18 8 0 -0.533731 -1.319097 0.027073 19 8 0 0.279039 -2.096718 0.893448 20 1 0 1.110059 -2.109620 0.398331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089592 0.000000 3 H 1.766295 1.088428 0.000000 4 H 1.766222 1.087842 1.765369 0.000000 5 C 2.142885 1.513051 2.160872 2.150582 0.000000 6 H 2.565361 2.153195 3.055947 2.420911 1.087991 7 C 2.743153 2.561730 2.903673 3.491297 1.534493 8 H 2.572451 2.821609 3.339416 3.737782 2.121030 9 C 3.267541 3.074061 2.855938 4.116477 2.578004 10 H 3.881594 3.396330 2.994465 4.316074 2.819860 11 H 2.729375 2.677575 2.247250 3.734491 2.767082 12 C 4.442405 4.476228 4.285437 5.546961 3.931299 13 H 4.354644 4.644274 4.601643 5.720124 4.212157 14 H 5.181703 5.117225 5.021404 6.142970 4.280775 15 H 5.060359 5.075281 4.670405 6.142319 4.730714 16 O 3.334746 2.382444 2.587750 2.691172 1.453109 17 O 4.377209 3.518035 3.871634 3.700952 2.293554 18 O 4.087178 3.795625 4.145593 4.583750 2.438070 19 O 4.469555 4.245534 4.880224 4.814158 2.813005 20 H 4.641217 4.214114 4.844922 4.619784 2.726214 6 7 8 9 10 6 H 0.000000 7 C 2.144866 0.000000 8 H 2.402571 1.097522 0.000000 9 C 3.490756 1.523345 2.159348 0.000000 10 H 3.796747 2.140720 3.052802 1.091175 0.000000 11 H 3.745676 2.130293 2.491923 1.090084 1.753457 12 C 4.684231 2.542085 2.767301 1.524261 2.162378 13 H 4.827431 2.787195 2.563106 2.167819 3.071349 14 H 4.910274 2.830293 3.151308 2.170317 2.513150 15 H 5.588094 3.481811 3.754526 2.161596 2.509038 16 O 2.039141 2.450222 3.362265 3.065111 2.748347 17 O 2.357438 3.030104 3.907430 3.870337 3.508447 18 O 2.694123 1.413903 2.052899 2.335178 2.583567 19 O 2.478002 2.316365 2.534946 3.621978 3.928434 20 H 2.307825 2.691066 3.147804 3.968914 4.055970 11 12 13 14 15 11 H 0.000000 12 C 2.146887 0.000000 13 H 2.511385 1.091177 0.000000 14 H 3.059894 1.087576 1.761377 0.000000 15 H 2.466003 1.089253 1.762675 1.764241 0.000000 16 O 3.392681 4.472788 5.043796 4.660883 5.131997 17 O 4.438783 5.070391 5.653100 4.988816 5.821324 18 O 3.278457 2.856600 3.237896 2.575807 3.849177 19 O 4.427474 4.133423 4.279661 3.813597 5.179545 20 H 4.746763 4.708242 5.002040 4.400731 5.694874 16 17 18 19 20 16 O 0.000000 17 O 1.301101 0.000000 18 O 2.827563 2.799254 0.000000 19 O 3.306340 2.893551 1.419823 0.000000 20 H 2.852996 2.139937 1.861398 0.967420 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 0.386871 2.321574 1.647081 2 6 0 0.946219 2.108587 0.736600 3 1 0 0.514586 2.690740 -0.075476 4 1 0 1.974943 2.431121 0.881857 5 6 0 0.893071 0.626211 0.438173 6 1 0 1.508039 0.070012 1.142574 7 6 0 -0.520093 0.028233 0.445878 8 1 0 -0.870015 0.082965 1.484681 9 6 0 -1.516286 0.722688 -0.473857 10 1 0 -1.154135 0.653465 -1.500852 11 1 0 -1.535660 1.781005 -0.213334 12 6 0 -2.925621 0.152016 -0.366715 13 1 0 -3.292970 0.213190 0.658946 14 1 0 -2.953014 -0.892172 -0.669608 15 1 0 -3.612385 0.710150 -1.001785 16 8 0 1.510417 0.435998 -0.863453 17 8 0 2.022437 -0.751552 -1.006366 18 8 0 -0.512834 -1.324052 0.033090 19 8 0 0.308579 -2.085380 0.905762 20 1 0 1.141203 -2.088572 0.413188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8733770 1.3498011 0.9935203 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 513.9865555606 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 = 513.9742435950 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.007116 -0.000615 -0.013960 Ang= 1.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865082855 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0057 = 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 -0.000104988 -0.000182038 -0.000000707 2 6 0.000253972 -0.000384475 -0.000438616 3 1 -0.000111211 0.000010663 -0.000145729 4 1 0.000095519 -0.000016907 0.000046366 5 6 0.000337707 -0.000060617 0.000493722 6 1 -0.000038349 0.000088739 0.000287876 7 6 -0.000720787 -0.000243610 -0.000063299 8 1 0.000012921 0.000158840 0.000086670 9 6 0.000202073 -0.000206617 0.000043450 10 1 0.000034265 -0.000053938 -0.000120640 11 1 0.000067733 0.000133136 0.000149936 12 6 0.000284893 -0.000117937 0.000108892 13 1 0.000006830 0.000003088 0.000076324 14 1 0.000040879 -0.000116204 -0.000021625 15 1 0.000066155 0.000105573 -0.000069388 16 8 -0.000108532 0.001177712 -0.000551763 17 8 0.000242116 0.000023038 -0.000090470 18 8 0.000439685 -0.000246780 -0.000217375 19 8 -0.001590037 -0.000246672 0.001632385 20 1 0.000589158 0.000175006 -0.001206010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632385 RMS 0.000428549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307558 RMS 0.000388519 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -7.79D-06 DEPred=-7.77D-05 R= 1.00D-01 Trust test= 1.00D-01 RLast= 1.32D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00311 0.00318 0.00436 0.00475 0.00794 Eigenvalues --- 0.01540 0.02932 0.03473 0.03946 0.04069 Eigenvalues --- 0.04801 0.04988 0.05405 0.05467 0.05548 Eigenvalues --- 0.05627 0.05749 0.07622 0.08060 0.08400 Eigenvalues --- 0.12247 0.15812 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16023 0.16398 0.17467 0.18620 Eigenvalues --- 0.19546 0.21419 0.22398 0.25652 0.27480 Eigenvalues --- 0.29091 0.29573 0.30484 0.31345 0.33541 Eigenvalues --- 0.33989 0.34035 0.34098 0.34135 0.34224 Eigenvalues --- 0.34337 0.34386 0.34506 0.35251 0.37083 Eigenvalues --- 0.38918 0.42097 0.51821 0.58504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.24203981D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49273 0.39256 0.11471 Iteration 1 RMS(Cart)= 0.01611940 RMS(Int)= 0.00016623 Iteration 2 RMS(Cart)= 0.00017113 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00001 -0.00069 0.00083 0.00014 2.05917 R2 2.05683 0.00016 -0.00075 0.00121 0.00046 2.05729 R3 2.05572 0.00009 -0.00073 0.00100 0.00028 2.05600 R4 2.85925 -0.00067 -0.00223 0.00122 -0.00101 2.85824 R5 2.05601 0.00012 -0.00097 0.00140 0.00043 2.05643 R6 2.89977 0.00078 -0.00184 0.00255 0.00070 2.90047 R7 2.74598 0.00047 0.00038 -0.00011 0.00027 2.74625 R8 2.07402 0.00009 -0.00095 0.00123 0.00028 2.07429 R9 2.87871 -0.00067 -0.00227 0.00110 -0.00117 2.87754 R10 2.67189 0.00025 -0.00007 0.00030 0.00023 2.67212 R11 2.06202 0.00013 -0.00080 0.00111 0.00031 2.06233 R12 2.05996 0.00017 -0.00058 0.00104 0.00046 2.06042 R13 2.88044 -0.00032 -0.00193 0.00160 -0.00033 2.88011 R14 2.06203 0.00007 -0.00083 0.00110 0.00027 2.06230 R15 2.05522 0.00011 -0.00070 0.00100 0.00030 2.05552 R16 2.05839 0.00006 -0.00078 0.00101 0.00023 2.05862 R17 2.45872 0.00008 -0.00012 0.00054 0.00042 2.45915 R18 2.68308 -0.00027 0.00128 -0.00186 -0.00059 2.68249 R19 1.82816 0.00112 -0.00057 0.00163 0.00106 1.82922 A1 1.89159 0.00013 0.00048 -0.00038 0.00011 1.89170 A2 1.89223 0.00013 0.00043 0.00001 0.00044 1.89266 A3 1.91590 -0.00028 -0.00067 -0.00038 -0.00105 1.91484 A4 1.89237 0.00008 0.00071 -0.00021 0.00051 1.89288 A5 1.94220 -0.00007 -0.00029 0.00010 -0.00019 1.94201 A6 1.92840 0.00003 -0.00062 0.00084 0.00023 1.92863 A7 1.93189 0.00012 0.00010 0.00021 0.00031 1.93221 A8 1.99671 -0.00026 -0.00101 -0.00118 -0.00218 1.99452 A9 1.86502 -0.00098 -0.00274 -0.00087 -0.00361 1.86141 A10 1.89449 0.00001 0.00133 -0.00005 0.00128 1.89577 A11 1.84719 0.00035 0.00182 0.00153 0.00335 1.85054 A12 1.92276 0.00082 0.00066 0.00057 0.00124 1.92400 A13 1.85349 0.00003 0.00068 -0.00087 -0.00019 1.85329 A14 2.00596 -0.00092 -0.00137 -0.00095 -0.00232 2.00364 A15 1.94606 0.00123 0.00239 0.00078 0.00317 1.94923 A16 1.91795 0.00034 0.00003 -0.00004 -0.00001 1.91794 A17 1.90251 -0.00036 -0.00094 0.00120 0.00027 1.90278 A18 1.83703 -0.00031 -0.00083 0.00002 -0.00082 1.83621 A19 1.89894 0.00012 -0.00042 0.00078 0.00036 1.89930 A20 1.88590 0.00001 0.00032 -0.00122 -0.00090 1.88501 A21 1.97309 -0.00034 -0.00116 0.00037 -0.00079 1.97230 A22 1.86756 -0.00002 0.00077 -0.00037 0.00040 1.86796 A23 1.92759 0.00006 0.00012 0.00005 0.00018 1.92777 A24 1.90736 0.00018 0.00047 0.00031 0.00078 1.90814 A25 1.93516 0.00000 -0.00025 0.00038 0.00013 1.93529 A26 1.94246 -0.00002 -0.00049 0.00053 0.00003 1.94250 A27 1.92851 -0.00018 -0.00064 -0.00011 -0.00075 1.92776 A28 1.88297 0.00003 0.00048 -0.00036 0.00012 1.88309 A29 1.88288 0.00009 0.00048 -0.00026 0.00022 1.88310 A30 1.88989 0.00010 0.00050 -0.00022 0.00027 1.89016 A31 1.96606 0.00039 -0.00153 0.00023 -0.00131 1.96476 A32 1.91386 0.00034 -0.00080 0.00016 -0.00064 1.91322 A33 1.75864 -0.00131 -0.00355 -0.00149 -0.00504 1.75360 D1 -1.25856 -0.00003 0.00369 -0.00420 -0.00051 -1.25907 D2 0.88825 -0.00012 0.00478 -0.00498 -0.00020 0.88806 D3 3.02123 0.00004 0.00301 -0.00564 -0.00263 3.01860 D4 2.93067 0.00004 0.00371 -0.00354 0.00017 2.93085 D5 -1.20570 -0.00005 0.00480 -0.00432 0.00048 -1.20521 D6 0.92728 0.00011 0.00303 -0.00498 -0.00195 0.92533 D7 0.82744 -0.00003 0.00342 -0.00391 -0.00049 0.82695 D8 2.97426 -0.00013 0.00451 -0.00469 -0.00018 2.97408 D9 -1.17595 0.00004 0.00273 -0.00535 -0.00261 -1.17856 D10 -1.17200 0.00006 0.02145 -0.00083 0.02063 -1.15137 D11 0.95238 -0.00006 0.02113 -0.00211 0.01902 0.97140 D12 3.04098 -0.00020 0.02086 -0.00218 0.01868 3.05966 D13 0.99490 0.00003 0.02190 -0.00143 0.02047 1.01537 D14 3.11928 -0.00009 0.02157 -0.00271 0.01886 3.13814 D15 -1.07531 -0.00023 0.02131 -0.00278 0.01852 -1.05678 D16 3.01001 0.00090 0.02521 0.00069 0.02589 3.03591 D17 -1.14879 0.00078 0.02488 -0.00059 0.02429 -1.12451 D18 0.93981 0.00064 0.02462 -0.00067 0.02395 0.96376 D19 2.67898 -0.00005 -0.00123 -0.00792 -0.00915 2.66983 D20 0.61926 0.00012 -0.00092 -0.00850 -0.00942 0.60984 D21 -1.42546 -0.00050 -0.00386 -0.00958 -0.01344 -1.43891 D22 1.05751 0.00038 0.00056 0.00068 0.00124 1.05875 D23 -0.96430 0.00033 -0.00030 0.00135 0.00105 -0.96325 D24 -3.07749 0.00031 -0.00038 0.00157 0.00119 -3.07630 D25 -3.13667 0.00005 0.00053 -0.00113 -0.00060 -3.13727 D26 1.12470 0.00000 -0.00033 -0.00045 -0.00078 1.12392 D27 -0.98849 -0.00002 -0.00041 -0.00024 -0.00064 -0.98913 D28 -1.09054 -0.00037 -0.00101 0.00027 -0.00074 -1.09127 D29 -3.11235 -0.00042 -0.00187 0.00094 -0.00092 -3.11327 D30 1.05764 -0.00044 -0.00195 0.00116 -0.00078 1.05686 D31 1.03936 0.00082 0.00914 -0.00042 0.00872 1.04808 D32 -1.00131 0.00028 0.00749 -0.00056 0.00692 -0.99438 D33 -3.05790 0.00022 0.00835 -0.00111 0.00724 -3.05066 D34 1.00443 0.00000 0.00158 -0.00198 -0.00041 1.00403 D35 -1.09164 -0.00002 0.00147 -0.00214 -0.00067 -1.09232 D36 3.09120 -0.00001 0.00160 -0.00214 -0.00054 3.09067 D37 3.13666 -0.00004 0.00030 -0.00067 -0.00036 3.13629 D38 1.04058 -0.00006 0.00019 -0.00082 -0.00063 1.03995 D39 -1.05976 -0.00005 0.00032 -0.00082 -0.00049 -1.06025 D40 -1.09656 0.00008 0.00160 -0.00089 0.00070 -1.09586 D41 3.09055 0.00006 0.00149 -0.00105 0.00043 3.09099 D42 0.99021 0.00007 0.00162 -0.00105 0.00057 0.99078 D43 -1.67193 -0.00045 -0.02574 -0.01096 -0.03670 -1.70863 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.061368 0.001800 NO RMS Displacement 0.016170 0.001200 NO Predicted change in Energy=-5.163475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.429645 2.293141 1.670170 2 6 0 0.977708 2.087496 0.751089 3 1 0 0.544548 2.686271 -0.048316 4 1 0 2.011742 2.395729 0.890678 5 6 0 0.903522 0.610799 0.432399 6 1 0 1.518944 0.036857 1.122374 7 6 0 -0.518255 0.032738 0.446789 8 1 0 -0.864476 0.097729 1.486395 9 6 0 -1.504588 0.739874 -0.472886 10 1 0 -1.146357 0.660970 -1.500730 11 1 0 -1.505254 1.799379 -0.215471 12 6 0 -2.922393 0.192315 -0.359519 13 1 0 -3.285767 0.262933 0.667104 14 1 0 -2.967525 -0.852433 -0.658893 15 1 0 -3.601530 0.759772 -0.994739 16 8 0 1.503431 0.437336 -0.879837 17 8 0 2.010838 -0.749671 -1.044150 18 8 0 -0.535941 -1.321078 0.038943 19 8 0 0.266828 -2.094223 0.918046 20 1 0 1.088962 -2.142095 0.409333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089667 0.000000 3 H 1.766620 1.088671 0.000000 4 H 1.766682 1.087989 1.766008 0.000000 5 C 2.141707 1.512515 2.160447 2.150383 0.000000 6 H 2.564658 2.153116 3.056036 2.420911 1.088218 7 C 2.739452 2.559792 2.901020 3.490222 1.534865 8 H 2.555065 2.809536 3.322835 3.729385 2.121312 9 C 3.278199 3.078310 2.857916 4.118949 2.575887 10 H 3.899021 3.408418 3.011728 4.324559 2.818068 11 H 2.746503 2.679991 2.239689 3.734764 2.763089 12 C 4.446264 4.476153 4.282096 5.546505 3.929362 13 H 4.351112 4.638244 4.588650 5.715104 4.210254 14 H 5.182658 5.118213 5.022937 6.143683 4.279834 15 H 5.069846 5.077420 4.668735 6.143288 4.728045 16 O 3.331601 2.378935 2.582361 2.688569 1.453253 17 O 4.373375 3.512799 3.866185 3.692845 2.292864 18 O 4.081156 3.796928 4.151375 4.585935 2.441108 19 O 4.454342 4.244997 4.885090 4.817172 2.821060 20 H 4.657867 4.244834 4.880465 4.655648 2.759229 6 7 8 9 10 6 H 0.000000 7 C 2.146302 0.000000 8 H 2.411827 1.097668 0.000000 9 C 3.490105 1.522727 2.158906 0.000000 10 H 3.791308 2.140565 3.052804 1.091338 0.000000 11 H 3.747278 2.129267 2.490493 1.090328 1.754044 12 C 4.684619 2.540763 2.766111 1.524087 2.162476 13 H 4.831525 2.785795 2.561480 2.167867 3.071647 14 H 4.908377 2.829309 3.150855 2.170306 2.513112 15 H 5.587847 3.480398 3.753105 2.160993 2.508718 16 O 2.041928 2.451704 3.364725 3.050462 2.730732 17 O 2.356780 3.038318 3.922905 3.860481 3.488016 18 O 2.690792 1.414025 2.053306 2.334045 2.582966 19 O 2.480131 2.315686 2.531309 3.620043 3.929206 20 H 2.332626 2.704523 3.161138 3.976249 4.062285 11 12 13 14 15 11 H 0.000000 12 C 2.147484 0.000000 13 H 2.511938 1.091322 0.000000 14 H 3.060551 1.087732 1.761701 0.000000 15 H 2.466255 1.089375 1.763031 1.764641 0.000000 16 O 3.368788 4.463036 5.035858 4.658517 5.116425 17 O 4.421230 5.068809 5.657543 4.994305 5.812017 18 O 3.277430 2.853819 3.234999 2.572782 3.846592 19 O 4.425525 4.126931 4.270842 3.806550 5.173802 20 H 4.759785 4.704420 4.998886 4.388556 5.691482 16 17 18 19 20 16 O 0.000000 17 O 1.301325 0.000000 18 O 2.845210 2.825895 0.000000 19 O 3.342210 2.949510 1.419512 0.000000 20 H 2.913281 2.213891 1.857839 0.967980 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 0.427437 2.283085 1.683878 2 6 0 0.981160 2.079547 0.767724 3 1 0 0.555133 2.682727 -0.032201 4 1 0 2.015083 2.384286 0.915566 5 6 0 0.904993 0.604347 0.442632 6 1 0 1.514092 0.025918 1.134468 7 6 0 -0.518468 0.030271 0.445052 8 1 0 -0.871570 0.092104 1.482534 9 6 0 -1.496530 0.743860 -0.478464 10 1 0 -1.131538 0.668034 -1.504158 11 1 0 -1.495970 1.802329 -0.216822 12 6 0 -2.916607 0.199880 -0.376922 13 1 0 -3.286757 0.267440 0.647485 14 1 0 -2.962638 -0.843536 -0.680773 15 1 0 -3.589809 0.771787 -1.014464 16 8 0 1.513326 0.434410 -0.866183 17 8 0 2.018500 -0.753369 -1.031795 18 8 0 -0.537185 -1.321854 0.031681 19 8 0 0.257409 -2.100770 0.913115 20 1 0 1.082847 -2.148948 0.409810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8615552 1.3447677 0.9953466 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 513.4681016107 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 = 513.4557684566 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.004442 0.001030 0.007794 Ang= -1.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865123728 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0058 = 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 -0.000025274 0.000011953 -0.000007119 2 6 -0.000001834 -0.000003944 0.000014833 3 1 0.000013133 -0.000039066 -0.000006172 4 1 -0.000024009 -0.000024591 0.000007971 5 6 0.000117842 -0.000027995 0.000049806 6 1 -0.000051200 -0.000029755 -0.000094846 7 6 -0.000145907 0.000030186 -0.000023670 8 1 0.000034699 -0.000009908 -0.000036470 9 6 0.000005865 -0.000032692 0.000007577 10 1 -0.000013777 -0.000021599 0.000040536 11 1 -0.000014840 -0.000012249 0.000013470 12 6 0.000083099 -0.000004961 0.000020513 13 1 0.000022566 -0.000000815 -0.000019460 14 1 0.000026351 0.000010576 0.000001496 15 1 0.000035747 0.000010142 -0.000000895 16 8 -0.000146590 0.000306909 0.000022620 17 8 -0.000061091 -0.000339356 0.000062025 18 8 -0.000179182 0.000267788 -0.000244457 19 8 0.000277119 -0.000122674 0.000072165 20 1 0.000047285 0.000032052 0.000120077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339356 RMS 0.000099229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391959 RMS 0.000112560 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.09D-05 DEPred=-5.16D-05 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 2.1213D-01 2.3391D-01 Trust test= 7.92D-01 RLast= 7.80D-02 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00311 0.00319 0.00442 0.00457 0.00890 Eigenvalues --- 0.01558 0.03071 0.03500 0.03980 0.04259 Eigenvalues --- 0.04808 0.04949 0.05415 0.05467 0.05552 Eigenvalues --- 0.05618 0.05754 0.07607 0.08132 0.08393 Eigenvalues --- 0.12238 0.15869 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16054 0.16335 0.17491 0.18742 Eigenvalues --- 0.19770 0.21883 0.22566 0.26989 0.29077 Eigenvalues --- 0.29234 0.29575 0.30734 0.31368 0.33537 Eigenvalues --- 0.33989 0.34034 0.34091 0.34137 0.34195 Eigenvalues --- 0.34340 0.34385 0.34435 0.34915 0.37862 Eigenvalues --- 0.38368 0.42459 0.51531 0.58628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.48420938D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.65794 0.19334 0.14124 0.00749 Iteration 1 RMS(Cart)= 0.00353433 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00001 -0.00026 0.00032 0.00006 2.05923 R2 2.05729 -0.00002 -0.00038 0.00040 0.00002 2.05731 R3 2.05600 -0.00003 -0.00032 0.00032 0.00000 2.05601 R4 2.85824 -0.00006 -0.00039 0.00014 -0.00024 2.85799 R5 2.05643 -0.00007 -0.00044 0.00034 -0.00010 2.05634 R6 2.90047 -0.00022 -0.00091 0.00065 -0.00026 2.90022 R7 2.74625 -0.00016 0.00004 -0.00016 -0.00013 2.74612 R8 2.07429 -0.00005 -0.00039 0.00034 -0.00006 2.07424 R9 2.87754 -0.00016 -0.00036 -0.00011 -0.00047 2.87707 R10 2.67212 -0.00016 -0.00010 0.00005 -0.00005 2.67207 R11 2.06233 -0.00004 -0.00035 0.00033 -0.00002 2.06231 R12 2.06042 -0.00001 -0.00032 0.00038 0.00006 2.06048 R13 2.88011 -0.00016 -0.00050 0.00010 -0.00041 2.87970 R14 2.06230 -0.00003 -0.00035 0.00035 0.00000 2.06230 R15 2.05552 -0.00001 -0.00031 0.00035 0.00004 2.05555 R16 2.05862 -0.00002 -0.00032 0.00034 0.00002 2.05864 R17 2.45915 0.00028 -0.00011 0.00061 0.00049 2.45964 R18 2.68249 0.00035 0.00065 0.00016 0.00081 2.68330 R19 1.82922 -0.00002 -0.00053 0.00079 0.00026 1.82948 A1 1.89170 0.00001 0.00012 -0.00008 0.00004 1.89174 A2 1.89266 0.00001 0.00000 0.00014 0.00014 1.89281 A3 1.91484 0.00002 0.00012 -0.00016 -0.00004 1.91481 A4 1.89288 0.00003 0.00007 0.00008 0.00015 1.89302 A5 1.94201 -0.00005 -0.00002 -0.00024 -0.00026 1.94175 A6 1.92863 -0.00001 -0.00029 0.00027 -0.00001 1.92862 A7 1.93221 0.00000 0.00002 0.00059 0.00061 1.93281 A8 1.99452 0.00015 0.00040 0.00003 0.00043 1.99495 A9 1.86141 0.00015 0.00034 -0.00020 0.00014 1.86155 A10 1.89577 -0.00005 -0.00002 -0.00029 -0.00031 1.89546 A11 1.85054 0.00002 -0.00056 0.00070 0.00014 1.85068 A12 1.92400 -0.00027 -0.00025 -0.00077 -0.00102 1.92297 A13 1.85329 0.00004 0.00031 -0.00002 0.00028 1.85358 A14 2.00364 0.00014 0.00033 -0.00032 0.00000 2.00365 A15 1.94923 -0.00034 -0.00044 -0.00066 -0.00110 1.94813 A16 1.91794 -0.00005 0.00007 0.00046 0.00054 1.91848 A17 1.90278 0.00007 -0.00028 0.00058 0.00030 1.90307 A18 1.83621 0.00013 -0.00002 0.00003 0.00001 1.83622 A19 1.89930 0.00002 -0.00024 0.00019 -0.00006 1.89925 A20 1.88501 0.00002 0.00035 -0.00022 0.00013 1.88514 A21 1.97230 -0.00007 -0.00010 -0.00030 -0.00041 1.97190 A22 1.86796 0.00000 0.00011 0.00016 0.00027 1.86823 A23 1.92777 0.00001 0.00000 -0.00012 -0.00013 1.92764 A24 1.90814 0.00002 -0.00009 0.00032 0.00022 1.90837 A25 1.93529 -0.00001 -0.00011 0.00011 0.00000 1.93529 A26 1.94250 -0.00003 -0.00017 0.00004 -0.00012 1.94237 A27 1.92776 -0.00004 0.00002 -0.00029 -0.00027 1.92748 A28 1.88309 0.00002 0.00012 -0.00001 0.00010 1.88320 A29 1.88310 0.00003 0.00008 0.00007 0.00016 1.88325 A30 1.89016 0.00003 0.00007 0.00008 0.00016 1.89032 A31 1.96476 -0.00039 -0.00023 -0.00092 -0.00116 1.96360 A32 1.91322 -0.00031 -0.00025 -0.00022 -0.00047 1.91275 A33 1.75360 0.00016 0.00036 -0.00033 0.00003 1.75363 D1 -1.25907 0.00000 0.00146 -0.00329 -0.00184 -1.26091 D2 0.88806 0.00004 0.00174 -0.00320 -0.00146 0.88660 D3 3.01860 -0.00010 0.00192 -0.00431 -0.00239 3.01621 D4 2.93085 0.00001 0.00124 -0.00293 -0.00169 2.92915 D5 -1.20521 0.00005 0.00152 -0.00284 -0.00131 -1.20652 D6 0.92533 -0.00009 0.00170 -0.00394 -0.00224 0.92309 D7 0.82695 0.00002 0.00136 -0.00305 -0.00169 0.82526 D8 2.97408 0.00006 0.00164 -0.00296 -0.00131 2.97277 D9 -1.17856 -0.00009 0.00182 -0.00406 -0.00224 -1.18080 D10 -1.15137 -0.00004 -0.00152 0.00118 -0.00034 -1.15171 D11 0.97140 0.00001 -0.00100 0.00156 0.00055 0.97195 D12 3.05966 0.00003 -0.00113 0.00086 -0.00027 3.05939 D13 1.01537 0.00002 -0.00123 0.00175 0.00052 1.01589 D14 3.13814 0.00008 -0.00071 0.00212 0.00141 3.13955 D15 -1.05678 0.00010 -0.00084 0.00142 0.00059 -1.05620 D16 3.03591 -0.00014 -0.00205 0.00200 -0.00006 3.03585 D17 -1.12451 -0.00008 -0.00153 0.00237 0.00083 -1.12367 D18 0.96376 -0.00007 -0.00166 0.00167 0.00001 0.96377 D19 2.66983 0.00010 0.00272 0.00574 0.00846 2.67830 D20 0.60984 0.00002 0.00281 0.00482 0.00763 0.61747 D21 -1.43891 0.00021 0.00328 0.00517 0.00845 -1.43046 D22 1.05875 -0.00011 -0.00012 -0.00266 -0.00278 1.05596 D23 -0.96325 -0.00013 -0.00031 -0.00284 -0.00315 -0.96640 D24 -3.07630 -0.00013 -0.00037 -0.00289 -0.00326 -3.07957 D25 -3.13727 0.00000 0.00055 -0.00257 -0.00202 -3.13928 D26 1.12392 -0.00003 0.00036 -0.00274 -0.00238 1.12154 D27 -0.98913 -0.00003 0.00030 -0.00280 -0.00249 -0.99163 D28 -1.09127 0.00013 0.00025 -0.00165 -0.00140 -1.09267 D29 -3.11327 0.00011 0.00006 -0.00182 -0.00176 -3.11504 D30 1.05686 0.00011 0.00000 -0.00188 -0.00188 1.05498 D31 1.04808 -0.00010 -0.00057 -0.00035 -0.00092 1.04716 D32 -0.99438 0.00001 -0.00052 -0.00029 -0.00081 -0.99519 D33 -3.05066 -0.00004 -0.00046 -0.00113 -0.00159 -3.05224 D34 1.00403 0.00001 0.00060 -0.00042 0.00018 1.00421 D35 -1.09232 0.00001 0.00064 -0.00051 0.00013 -1.09218 D36 3.09067 0.00001 0.00064 -0.00045 0.00020 3.09086 D37 3.13629 -0.00001 0.00021 -0.00048 -0.00027 3.13602 D38 1.03995 -0.00002 0.00025 -0.00057 -0.00032 1.03963 D39 -1.06025 -0.00001 0.00025 -0.00051 -0.00025 -1.06051 D40 -1.09586 0.00000 0.00029 -0.00017 0.00012 -1.09574 D41 3.09099 0.00000 0.00033 -0.00025 0.00007 3.09106 D42 0.99078 0.00001 0.00033 -0.00020 0.00014 0.99092 D43 -1.70863 0.00017 0.00567 -0.00255 0.00312 -1.70552 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.023870 0.001800 NO RMS Displacement 0.003535 0.001200 NO Predicted change in Energy=-3.658114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.430329 2.294059 1.669956 2 6 0 0.979089 2.087528 0.751451 3 1 0 0.547337 2.686449 -0.048618 4 1 0 2.013399 2.394456 0.891886 5 6 0 0.903304 0.610984 0.433042 6 1 0 1.518524 0.036038 1.122279 7 6 0 -0.518679 0.033807 0.447930 8 1 0 -0.864674 0.098661 1.487589 9 6 0 -1.504537 0.740825 -0.471934 10 1 0 -1.144952 0.663502 -1.499413 11 1 0 -1.507056 1.800020 -0.213115 12 6 0 -2.921344 0.190795 -0.360980 13 1 0 -3.286078 0.259518 0.665291 14 1 0 -2.964215 -0.853660 -0.661781 15 1 0 -3.600456 0.758052 -0.996423 16 8 0 1.501299 0.436715 -0.879887 17 8 0 1.998207 -0.754638 -1.046875 18 8 0 -0.535787 -1.319874 0.039716 19 8 0 0.268783 -2.092382 0.918424 20 1 0 1.091590 -2.137014 0.410241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089698 0.000000 3 H 1.766680 1.088682 0.000000 4 H 1.766800 1.087991 1.766111 0.000000 5 C 2.141589 1.512385 2.160154 2.150261 0.000000 6 H 2.565693 2.153396 3.055960 2.420768 1.088167 7 C 2.739106 2.559922 2.901631 3.490155 1.534728 8 H 2.555399 2.810151 3.324207 3.729456 2.121389 9 C 3.277794 3.078746 2.859167 4.119512 2.575566 10 H 3.896810 3.406727 3.010143 4.323158 2.816468 11 H 2.746542 2.682157 2.243512 3.737377 2.764265 12 C 4.447711 4.477553 4.284578 5.547746 3.928736 13 H 4.354354 4.641196 4.592901 5.717847 4.210510 14 H 5.183442 5.118345 5.023877 6.143353 4.278028 15 H 5.071107 5.078859 4.671321 6.144828 4.727458 16 O 3.331427 2.378897 2.581154 2.689643 1.453187 17 O 4.374239 3.514326 3.865569 3.698083 2.292137 18 O 4.080635 3.796288 4.151095 4.584844 2.440062 19 O 4.453287 4.243119 4.883645 4.814156 2.818936 20 H 4.653876 4.239792 4.875712 4.649294 2.754536 6 7 8 9 10 6 H 0.000000 7 C 2.145914 0.000000 8 H 2.411847 1.097638 0.000000 9 C 3.489576 1.522478 2.159057 0.000000 10 H 3.789602 2.140298 3.052831 1.091326 0.000000 11 H 3.748206 2.129173 2.489914 1.090361 1.754239 12 C 4.683635 2.540035 2.766873 1.523872 2.162187 13 H 4.831458 2.785083 2.562274 2.167678 3.071412 14 H 4.906056 2.828375 3.151948 2.170043 2.512593 15 H 5.586964 3.479660 3.753614 2.160617 2.508275 16 O 2.041938 2.450662 3.364082 3.048599 2.727249 17 O 2.358070 3.031634 3.917616 3.851776 3.477837 18 O 2.688984 1.413996 2.053472 2.333826 2.583366 19 O 2.476606 2.315630 2.531668 3.620058 3.929310 20 H 2.326247 2.703119 3.160046 3.974930 4.061008 11 12 13 14 15 11 H 0.000000 12 C 2.147482 0.000000 13 H 2.511905 1.091323 0.000000 14 H 3.060495 1.087753 1.761784 0.000000 15 H 2.466089 1.089386 1.763141 1.764768 0.000000 16 O 3.369479 4.459766 5.033682 4.653327 5.113193 17 O 4.416820 5.056311 5.646565 4.978326 5.799638 18 O 3.277351 2.851940 3.232635 2.570354 3.844940 19 O 4.425469 4.126340 4.269959 3.805753 5.173261 20 H 4.758337 4.702884 4.997239 4.387001 5.689940 16 17 18 19 20 16 O 0.000000 17 O 1.301585 0.000000 18 O 2.842709 2.814480 0.000000 19 O 3.339064 2.939876 1.419940 0.000000 20 H 2.907985 2.203658 1.858322 0.968118 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 0.430794 2.285990 1.680880 2 6 0 0.984374 2.080562 0.765025 3 1 0 0.559053 2.683039 -0.035820 4 1 0 2.018706 2.384123 0.912448 5 6 0 0.906275 0.605173 0.441857 6 1 0 1.515782 0.026469 1.133023 7 6 0 -0.517405 0.032022 0.446679 8 1 0 -0.869342 0.094841 1.484466 9 6 0 -1.495806 0.744526 -0.476905 10 1 0 -1.130386 0.669163 -1.502470 11 1 0 -1.496843 1.802967 -0.215009 12 6 0 -2.914800 0.198227 -0.375910 13 1 0 -3.285386 0.265008 0.648391 14 1 0 -2.958862 -0.845222 -0.680012 15 1 0 -3.588537 0.769269 -1.013682 16 8 0 1.511508 0.433014 -0.868030 17 8 0 2.006006 -0.759263 -1.035571 18 8 0 -0.535949 -1.320413 0.034414 19 8 0 0.261224 -2.097768 0.915584 20 1 0 1.086885 -2.143274 0.412130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8609766 1.3475797 0.9973691 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 513.6887047199 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 = 513.6763735865 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000682 -0.000788 0.000201 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865126924 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0058 = 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 0.000000402 0.000015919 -0.000022775 2 6 -0.000005398 -0.000003991 0.000031773 3 1 0.000004182 -0.000029793 0.000004437 4 1 -0.000035368 0.000001793 0.000006412 5 6 0.000068545 0.000054882 -0.000075829 6 1 -0.000016781 0.000029226 -0.000044803 7 6 -0.000035710 -0.000056143 -0.000003914 8 1 0.000005715 -0.000017301 -0.000031742 9 6 0.000026945 0.000016163 -0.000006487 10 1 -0.000014025 0.000001773 0.000035256 11 1 -0.000003612 -0.000016206 0.000002603 12 6 -0.000026647 0.000009524 -0.000006416 13 1 0.000009305 -0.000006832 -0.000026548 14 1 0.000007116 0.000033340 0.000008592 15 1 0.000008702 -0.000012854 0.000015157 16 8 -0.000045290 0.000052831 0.000119053 17 8 0.000087689 -0.000112280 -0.000060058 18 8 -0.000040933 0.000042056 0.000068416 19 8 0.000055754 -0.000069097 -0.000034916 20 1 -0.000050592 0.000066991 0.000021790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119053 RMS 0.000040874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144640 RMS 0.000034401 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -3.20D-06 DEPred=-3.66D-06 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 3.5676D-01 5.2773D-02 Trust test= 8.74D-01 RLast= 1.76D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00304 0.00312 0.00419 0.00487 0.00987 Eigenvalues --- 0.01590 0.03083 0.03518 0.03977 0.04297 Eigenvalues --- 0.04812 0.04967 0.05440 0.05469 0.05554 Eigenvalues --- 0.05616 0.05750 0.07608 0.08109 0.08391 Eigenvalues --- 0.12229 0.15837 0.15904 0.16000 0.16000 Eigenvalues --- 0.16007 0.16101 0.16358 0.17474 0.18591 Eigenvalues --- 0.20132 0.22162 0.22946 0.27199 0.29073 Eigenvalues --- 0.29388 0.29669 0.31200 0.32136 0.33574 Eigenvalues --- 0.33992 0.34036 0.34097 0.34139 0.34236 Eigenvalues --- 0.34339 0.34392 0.34496 0.36081 0.37710 Eigenvalues --- 0.40500 0.42590 0.51165 0.58010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.83725898D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.73110 0.16538 0.08248 0.03397 -0.01293 Iteration 1 RMS(Cart)= 0.00220525 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 -0.00002 -0.00007 0.00004 -0.00003 2.05920 R2 2.05731 -0.00002 -0.00008 0.00004 -0.00005 2.05727 R3 2.05601 -0.00003 -0.00006 0.00000 -0.00007 2.05594 R4 2.85799 -0.00002 0.00002 -0.00011 -0.00008 2.85791 R5 2.05634 -0.00005 -0.00007 -0.00006 -0.00013 2.05621 R6 2.90022 0.00006 -0.00017 0.00046 0.00029 2.90051 R7 2.74612 -0.00003 0.00003 -0.00010 -0.00007 2.74605 R8 2.07424 -0.00003 -0.00007 -0.00001 -0.00007 2.07416 R9 2.87707 0.00000 0.00009 -0.00018 -0.00008 2.87698 R10 2.67207 -0.00005 -0.00001 -0.00006 -0.00007 2.67200 R11 2.06231 -0.00004 -0.00007 -0.00001 -0.00008 2.06223 R12 2.06048 -0.00001 -0.00008 0.00006 -0.00002 2.06046 R13 2.87970 -0.00001 0.00003 -0.00013 -0.00010 2.87961 R14 2.06230 -0.00003 -0.00007 0.00001 -0.00006 2.06224 R15 2.05555 -0.00004 -0.00008 0.00001 -0.00007 2.05549 R16 2.05864 -0.00002 -0.00007 0.00003 -0.00004 2.05860 R17 2.45964 0.00014 -0.00014 0.00033 0.00019 2.45983 R18 2.68330 0.00000 -0.00005 0.00010 0.00005 2.68334 R19 1.82948 -0.00006 -0.00021 0.00023 0.00003 1.82950 A1 1.89174 0.00000 0.00001 -0.00006 -0.00005 1.89169 A2 1.89281 -0.00001 -0.00005 0.00008 0.00003 1.89284 A3 1.91481 0.00003 0.00006 0.00005 0.00011 1.91492 A4 1.89302 0.00001 -0.00004 0.00009 0.00004 1.89307 A5 1.94175 -0.00004 0.00008 -0.00037 -0.00029 1.94146 A6 1.92862 0.00002 -0.00006 0.00023 0.00016 1.92878 A7 1.93281 0.00003 -0.00012 0.00014 0.00001 1.93283 A8 1.99495 -0.00010 0.00003 -0.00034 -0.00031 1.99465 A9 1.86155 0.00002 0.00016 -0.00015 0.00001 1.86156 A10 1.89546 0.00002 0.00002 0.00004 0.00007 1.89553 A11 1.85068 -0.00004 -0.00028 0.00020 -0.00008 1.85060 A12 1.92297 0.00007 0.00016 0.00015 0.00031 1.92328 A13 1.85358 0.00001 0.00000 -0.00010 -0.00010 1.85348 A14 2.00365 -0.00005 0.00014 -0.00036 -0.00022 2.00342 A15 1.94813 0.00002 0.00003 0.00031 0.00034 1.94847 A16 1.91848 0.00001 -0.00010 0.00000 -0.00010 1.91838 A17 1.90307 -0.00002 -0.00009 -0.00006 -0.00015 1.90293 A18 1.83622 0.00003 0.00001 0.00022 0.00023 1.83645 A19 1.89925 -0.00001 -0.00004 0.00004 0.00001 1.89926 A20 1.88514 -0.00001 0.00003 -0.00004 0.00000 1.88514 A21 1.97190 0.00004 0.00012 -0.00008 0.00004 1.97194 A22 1.86823 0.00001 -0.00007 0.00012 0.00006 1.86829 A23 1.92764 -0.00001 0.00003 -0.00008 -0.00004 1.92760 A24 1.90837 -0.00001 -0.00010 0.00004 -0.00006 1.90831 A25 1.93529 0.00000 -0.00002 0.00002 0.00000 1.93529 A26 1.94237 -0.00001 0.00000 -0.00007 -0.00007 1.94230 A27 1.92748 0.00001 0.00009 -0.00008 0.00002 1.92750 A28 1.88320 0.00000 -0.00001 0.00001 0.00000 1.88320 A29 1.88325 0.00000 -0.00003 0.00006 0.00003 1.88328 A30 1.89032 0.00000 -0.00004 0.00007 0.00003 1.89035 A31 1.96360 0.00013 0.00023 0.00017 0.00040 1.96400 A32 1.91275 0.00002 0.00000 0.00034 0.00034 1.91309 A33 1.75363 -0.00008 0.00015 -0.00041 -0.00026 1.75337 D1 -1.26091 -0.00001 0.00084 -0.00228 -0.00144 -1.26235 D2 0.88660 -0.00003 0.00080 -0.00237 -0.00157 0.88503 D3 3.01621 0.00001 0.00114 -0.00250 -0.00136 3.01485 D4 2.92915 0.00000 0.00073 -0.00199 -0.00126 2.92789 D5 -1.20652 -0.00002 0.00069 -0.00208 -0.00139 -1.20792 D6 0.92309 0.00002 0.00103 -0.00222 -0.00119 0.92190 D7 0.82526 0.00000 0.00077 -0.00201 -0.00124 0.82402 D8 2.97277 -0.00002 0.00073 -0.00210 -0.00136 2.97140 D9 -1.18080 0.00002 0.00107 -0.00223 -0.00116 -1.18196 D10 -1.15171 0.00000 -0.00167 -0.00088 -0.00254 -1.15425 D11 0.97195 -0.00002 -0.00171 -0.00118 -0.00288 0.96907 D12 3.05939 0.00000 -0.00158 -0.00091 -0.00249 3.05690 D13 1.01589 -0.00001 -0.00179 -0.00090 -0.00269 1.01320 D14 3.13955 -0.00003 -0.00183 -0.00120 -0.00303 3.13651 D15 -1.05620 -0.00001 -0.00170 -0.00094 -0.00264 -1.05883 D16 3.03585 -0.00001 -0.00202 -0.00056 -0.00257 3.03328 D17 -1.12367 -0.00003 -0.00206 -0.00086 -0.00292 -1.12659 D18 0.96377 -0.00001 -0.00193 -0.00059 -0.00252 0.96125 D19 2.67830 0.00002 -0.00141 0.00114 -0.00027 2.67803 D20 0.61747 -0.00001 -0.00121 0.00096 -0.00025 0.61722 D21 -1.43046 -0.00005 -0.00117 0.00072 -0.00045 -1.43090 D22 1.05596 0.00001 0.00074 -0.00116 -0.00042 1.05555 D23 -0.96640 0.00001 0.00082 -0.00130 -0.00048 -0.96689 D24 -3.07957 0.00002 0.00084 -0.00127 -0.00044 -3.08000 D25 -3.13928 -0.00001 0.00076 -0.00153 -0.00078 -3.14006 D26 1.12154 -0.00001 0.00084 -0.00168 -0.00084 1.12069 D27 -0.99163 0.00000 0.00086 -0.00165 -0.00080 -0.99242 D28 -1.09267 -0.00001 0.00061 -0.00148 -0.00087 -1.09354 D29 -3.11504 -0.00001 0.00069 -0.00163 -0.00094 -3.11598 D30 1.05498 0.00000 0.00071 -0.00160 -0.00089 1.05409 D31 1.04716 -0.00001 -0.00046 -0.00025 -0.00070 1.04646 D32 -0.99519 -0.00002 -0.00042 -0.00026 -0.00069 -0.99588 D33 -3.05224 -0.00004 -0.00027 -0.00035 -0.00062 -3.05286 D34 1.00421 -0.00001 0.00006 -0.00039 -0.00033 1.00387 D35 -1.09218 0.00000 0.00008 -0.00036 -0.00028 -1.09247 D36 3.09086 0.00000 0.00006 -0.00035 -0.00029 3.09058 D37 3.13602 0.00000 0.00012 -0.00044 -0.00032 3.13570 D38 1.03963 0.00000 0.00014 -0.00042 -0.00028 1.03936 D39 -1.06051 0.00000 0.00013 -0.00040 -0.00028 -1.06078 D40 -1.09574 0.00000 0.00000 -0.00032 -0.00032 -1.09605 D41 3.09106 0.00000 0.00003 -0.00029 -0.00027 3.09080 D42 0.99092 0.00000 0.00001 -0.00028 -0.00027 0.99065 D43 -1.70552 0.00009 0.00234 0.00283 0.00518 -1.70034 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006889 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-6.816448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.427564 2.295459 1.666662 2 6 0 0.978416 2.087443 0.749764 3 1 0 0.548300 2.684877 -0.052264 4 1 0 2.012326 2.394785 0.891958 5 6 0 0.903375 0.610467 0.433399 6 1 0 1.518101 0.036714 1.123964 7 6 0 -0.518740 0.033203 0.448101 8 1 0 -0.864378 0.097153 1.487894 9 6 0 -1.504666 0.741532 -0.470607 10 1 0 -1.145127 0.665842 -1.498180 11 1 0 -1.507324 1.800300 -0.210101 12 6 0 -2.921386 0.191241 -0.360526 13 1 0 -3.285996 0.258012 0.665884 14 1 0 -2.964150 -0.852629 -0.663244 15 1 0 -3.600591 0.759606 -0.994841 16 8 0 1.502698 0.434488 -0.878656 17 8 0 2.000580 -0.756822 -1.043822 18 8 0 -0.536396 -1.320105 0.038801 19 8 0 0.268870 -2.093830 0.915839 20 1 0 1.092606 -2.133896 0.408755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089684 0.000000 3 H 1.766615 1.088658 0.000000 4 H 1.766778 1.087956 1.766092 0.000000 5 C 2.141619 1.512340 2.159889 2.150311 0.000000 6 H 2.566266 2.153317 3.055616 2.420451 1.088099 7 C 2.738281 2.559762 2.901778 3.490040 1.534883 8 H 2.556095 2.811046 3.326268 3.729569 2.121416 9 C 3.273548 3.076764 2.857668 4.118138 2.575474 10 H 3.891688 3.403474 3.005806 4.321055 2.816101 11 H 2.740659 2.680054 2.243430 3.735757 2.764283 12 C 4.444399 4.476246 4.283919 5.546696 3.928723 13 H 4.352387 4.641020 4.594261 5.717441 4.210595 14 H 5.180988 5.117073 5.022404 6.142448 4.277970 15 H 5.066407 5.076820 4.669949 6.143181 4.727349 16 O 3.331331 2.378840 2.580319 2.690271 1.453150 17 O 4.374645 3.514486 3.864918 3.698649 2.292492 18 O 4.080619 3.796249 4.150270 4.585223 2.440443 19 O 4.455869 4.244299 4.883783 4.815379 2.819321 20 H 4.652290 4.236630 4.871281 4.646324 2.750990 6 7 8 9 10 6 H 0.000000 7 C 2.146049 0.000000 8 H 2.410872 1.097599 0.000000 9 C 3.489491 1.522434 2.158916 0.000000 10 H 3.790016 2.140234 3.052682 1.091286 0.000000 11 H 3.747420 2.129121 2.489432 1.090348 1.754232 12 C 4.683655 2.539991 2.767090 1.523822 2.162082 13 H 4.830958 2.784901 2.562383 2.167612 3.071290 14 H 4.906691 2.828394 3.152542 2.169920 2.512313 15 H 5.586852 3.479590 3.753622 2.160567 2.508276 16 O 2.041800 2.451026 3.364135 3.050413 2.729159 17 O 2.358343 3.032648 3.917505 3.854918 3.482224 18 O 2.690631 1.413959 2.053306 2.333965 2.583960 19 O 2.478530 2.315896 2.532174 3.620351 3.929715 20 H 2.324677 2.700797 3.157833 3.973310 4.059850 11 12 13 14 15 11 H 0.000000 12 C 2.147387 0.000000 13 H 2.511907 1.091291 0.000000 14 H 3.060345 1.087718 1.761729 0.000000 15 H 2.465894 1.089365 1.763115 1.764742 0.000000 16 O 3.372334 4.460957 5.034713 4.653580 5.114955 17 O 4.420334 5.058801 5.648086 4.980218 5.803023 18 O 3.277435 2.851632 3.231716 2.570096 3.844855 19 O 4.425703 4.126546 4.269743 3.806113 5.173541 20 H 4.756103 4.702146 4.995948 4.387265 5.689335 16 17 18 19 20 16 O 0.000000 17 O 1.301686 0.000000 18 O 2.842222 2.815246 0.000000 19 O 3.336905 2.937122 1.419964 0.000000 20 H 2.902103 2.197893 1.858162 0.968132 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 0.423702 2.289470 1.676484 2 6 0 0.979808 2.083096 0.762391 3 1 0 0.555181 2.683002 -0.040716 4 1 0 2.013192 2.388908 0.911541 5 6 0 0.905006 0.606994 0.441918 6 1 0 1.514934 0.030834 1.134730 7 6 0 -0.517821 0.031315 0.446664 8 1 0 -0.869616 0.093086 1.484522 9 6 0 -1.497423 0.743038 -0.476176 10 1 0 -1.131814 0.669481 -1.501761 11 1 0 -1.500452 1.801160 -0.213065 12 6 0 -2.915395 0.194090 -0.375954 13 1 0 -3.286078 0.258737 0.648414 14 1 0 -2.957517 -0.848978 -0.681512 15 1 0 -3.590145 0.764797 -1.012917 16 8 0 1.511987 0.433580 -0.866954 17 8 0 2.009511 -0.757884 -1.032088 18 8 0 -0.534543 -1.320955 0.033909 19 8 0 0.264579 -2.097764 0.913836 20 1 0 1.091295 -2.137514 0.411600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8620575 1.3477595 0.9967359 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 513.6936599096 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 = 513.6813274556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 0.000185 -0.000758 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865127724 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0058 = 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 -0.000001479 0.000008729 -0.000012091 2 6 0.000008736 0.000012951 0.000015768 3 1 0.000002911 -0.000009296 -0.000001238 4 1 -0.000013454 0.000003573 0.000006245 5 6 0.000016480 -0.000024710 -0.000028828 6 1 0.000012048 -0.000001299 -0.000011428 7 6 -0.000018459 -0.000061123 0.000014774 8 1 0.000010724 0.000004270 0.000000773 9 6 0.000015119 0.000005424 -0.000013700 10 1 -0.000003376 0.000004638 -0.000000125 11 1 -0.000001774 -0.000015147 0.000002430 12 6 -0.000026968 0.000001074 -0.000012073 13 1 0.000001779 -0.000004855 -0.000007345 14 1 -0.000002202 0.000010994 0.000004439 15 1 0.000000091 -0.000005893 0.000006978 16 8 0.000001823 0.000003815 0.000030060 17 8 -0.000003021 0.000004839 -0.000003449 18 8 -0.000009959 0.000040436 0.000007807 19 8 0.000017422 0.000019826 -0.000004757 20 1 -0.000006442 0.000001753 0.000005761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061123 RMS 0.000014677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061281 RMS 0.000012197 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -8.00D-07 DEPred=-6.82D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.08D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00283 0.00314 0.00385 0.00532 0.00972 Eigenvalues --- 0.01614 0.03167 0.03516 0.03978 0.04293 Eigenvalues --- 0.04815 0.04954 0.05385 0.05468 0.05554 Eigenvalues --- 0.05615 0.05716 0.07605 0.08110 0.08388 Eigenvalues --- 0.12223 0.15745 0.15920 0.16000 0.16001 Eigenvalues --- 0.16005 0.16084 0.16466 0.17422 0.18662 Eigenvalues --- 0.20010 0.22060 0.22944 0.27147 0.29036 Eigenvalues --- 0.29135 0.30075 0.31083 0.31522 0.33565 Eigenvalues --- 0.33989 0.34079 0.34096 0.34139 0.34214 Eigenvalues --- 0.34335 0.34382 0.34475 0.35237 0.37672 Eigenvalues --- 0.40249 0.42260 0.51034 0.58527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.28078315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11275 -0.05646 -0.03674 -0.00650 -0.01305 Iteration 1 RMS(Cart)= 0.00066188 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 -0.00001 0.00002 -0.00004 -0.00002 2.05918 R2 2.05727 -0.00001 0.00002 -0.00004 -0.00001 2.05725 R3 2.05594 -0.00001 0.00002 -0.00005 -0.00004 2.05590 R4 2.85791 0.00002 0.00002 0.00001 0.00004 2.85795 R5 2.05621 0.00000 0.00001 -0.00002 0.00000 2.05621 R6 2.90051 0.00002 0.00009 0.00008 0.00018 2.90068 R7 2.74605 -0.00003 -0.00002 -0.00010 -0.00012 2.74593 R8 2.07416 0.00000 0.00002 -0.00003 0.00000 2.07416 R9 2.87698 0.00002 0.00001 0.00005 0.00006 2.87704 R10 2.67200 -0.00006 0.00000 -0.00019 -0.00019 2.67181 R11 2.06223 0.00000 0.00002 -0.00002 0.00000 2.06223 R12 2.06046 -0.00001 0.00002 -0.00006 -0.00004 2.06042 R13 2.87961 0.00002 0.00002 0.00005 0.00007 2.87967 R14 2.06224 -0.00001 0.00002 -0.00004 -0.00002 2.06222 R15 2.05549 -0.00001 0.00002 -0.00006 -0.00004 2.05545 R16 2.05860 -0.00001 0.00002 -0.00004 -0.00002 2.05858 R17 2.45983 0.00000 0.00005 -0.00004 0.00001 2.45984 R18 2.68334 -0.00001 0.00000 -0.00006 -0.00006 2.68329 R19 1.82950 -0.00001 0.00005 -0.00004 0.00002 1.82952 A1 1.89169 0.00000 -0.00002 -0.00004 -0.00006 1.89163 A2 1.89284 -0.00001 0.00001 0.00000 0.00000 1.89284 A3 1.91492 0.00001 0.00001 0.00009 0.00010 1.91502 A4 1.89307 0.00000 0.00000 0.00001 0.00001 1.89308 A5 1.94146 -0.00002 -0.00004 -0.00016 -0.00021 1.94125 A6 1.92878 0.00001 0.00004 0.00011 0.00015 1.92892 A7 1.93283 0.00001 0.00003 0.00005 0.00008 1.93291 A8 1.99465 -0.00002 -0.00002 -0.00012 -0.00014 1.99450 A9 1.86156 -0.00001 0.00002 -0.00009 -0.00007 1.86149 A10 1.89553 0.00000 -0.00002 0.00008 0.00006 1.89559 A11 1.85060 -0.00001 0.00001 -0.00006 -0.00005 1.85056 A12 1.92328 0.00002 -0.00001 0.00014 0.00013 1.92341 A13 1.85348 -0.00001 -0.00002 -0.00013 -0.00015 1.85333 A14 2.00342 0.00000 -0.00003 -0.00004 -0.00007 2.00336 A15 1.94847 -0.00001 -0.00002 -0.00001 -0.00003 1.94844 A16 1.91838 0.00000 0.00001 0.00007 0.00008 1.91846 A17 1.90293 0.00000 0.00002 0.00001 0.00003 1.90296 A18 1.83645 0.00001 0.00004 0.00010 0.00014 1.83659 A19 1.89926 0.00000 0.00002 0.00008 0.00009 1.89935 A20 1.88514 -0.00001 -0.00001 -0.00013 -0.00014 1.88499 A21 1.97194 0.00003 0.00000 0.00015 0.00015 1.97209 A22 1.86829 0.00000 0.00001 -0.00001 0.00000 1.86829 A23 1.92760 -0.00001 -0.00001 0.00001 -0.00001 1.92759 A24 1.90831 -0.00001 0.00001 -0.00010 -0.00009 1.90821 A25 1.93529 0.00000 0.00001 -0.00001 0.00000 1.93529 A26 1.94230 0.00000 0.00000 0.00001 0.00001 1.94231 A27 1.92750 0.00001 -0.00001 0.00005 0.00004 1.92754 A28 1.88320 0.00000 -0.00001 -0.00004 -0.00004 1.88315 A29 1.88328 0.00000 0.00000 -0.00001 -0.00001 1.88327 A30 1.89035 0.00000 0.00000 0.00000 0.00000 1.89035 A31 1.96400 0.00001 0.00002 0.00005 0.00007 1.96407 A32 1.91309 -0.00005 0.00005 -0.00020 -0.00016 1.91293 A33 1.75337 0.00000 0.00000 -0.00003 -0.00003 1.75334 D1 -1.26235 -0.00001 -0.00039 -0.00110 -0.00149 -1.26385 D2 0.88503 -0.00001 -0.00042 -0.00104 -0.00146 0.88357 D3 3.01485 0.00000 -0.00043 -0.00100 -0.00144 3.01341 D4 2.92789 -0.00001 -0.00035 -0.00100 -0.00136 2.92653 D5 -1.20792 -0.00001 -0.00038 -0.00094 -0.00132 -1.20924 D6 0.92190 0.00000 -0.00039 -0.00091 -0.00130 0.92060 D7 0.82402 0.00000 -0.00035 -0.00098 -0.00133 0.82269 D8 2.97140 0.00000 -0.00038 -0.00092 -0.00130 2.97011 D9 -1.18196 0.00000 -0.00039 -0.00088 -0.00128 -1.18324 D10 -1.15425 -0.00001 -0.00037 0.00027 -0.00010 -1.15436 D11 0.96907 0.00000 -0.00039 0.00024 -0.00015 0.96892 D12 3.05690 0.00000 -0.00037 0.00033 -0.00004 3.05687 D13 1.01320 0.00000 -0.00036 0.00031 -0.00005 1.01314 D14 3.13651 0.00000 -0.00038 0.00028 -0.00010 3.13641 D15 -1.05883 0.00000 -0.00037 0.00038 0.00001 -1.05882 D16 3.03328 0.00000 -0.00037 0.00036 0.00000 3.03328 D17 -1.12659 0.00000 -0.00039 0.00034 -0.00005 -1.12664 D18 0.96125 0.00001 -0.00037 0.00043 0.00006 0.96131 D19 2.67803 0.00001 0.00030 0.00025 0.00056 2.67859 D20 0.61722 0.00000 0.00026 0.00027 0.00052 0.61775 D21 -1.43090 0.00000 0.00028 0.00013 0.00041 -1.43049 D22 1.05555 0.00000 -0.00021 -0.00031 -0.00052 1.05503 D23 -0.96689 0.00000 -0.00022 -0.00027 -0.00049 -0.96737 D24 -3.08000 0.00000 -0.00022 -0.00015 -0.00036 -3.08037 D25 -3.14006 -0.00001 -0.00025 -0.00045 -0.00070 -3.14076 D26 1.12069 -0.00001 -0.00026 -0.00041 -0.00067 1.12003 D27 -0.99242 0.00000 -0.00026 -0.00029 -0.00054 -0.99297 D28 -1.09354 0.00000 -0.00020 -0.00034 -0.00054 -1.09409 D29 -3.11598 0.00001 -0.00021 -0.00030 -0.00051 -3.11649 D30 1.05409 0.00001 -0.00021 -0.00018 -0.00039 1.05371 D31 1.04646 -0.00001 -0.00017 -0.00061 -0.00077 1.04568 D32 -0.99588 0.00000 -0.00014 -0.00045 -0.00059 -0.99647 D33 -3.05286 -0.00001 -0.00018 -0.00059 -0.00078 -3.05364 D34 1.00387 -0.00001 -0.00008 -0.00049 -0.00056 1.00331 D35 -1.09247 0.00000 -0.00007 -0.00044 -0.00051 -1.09298 D36 3.09058 -0.00001 -0.00007 -0.00048 -0.00055 3.09003 D37 3.13570 0.00000 -0.00007 -0.00028 -0.00035 3.13535 D38 1.03936 0.00001 -0.00006 -0.00024 -0.00030 1.03906 D39 -1.06078 0.00000 -0.00006 -0.00027 -0.00033 -1.06112 D40 -1.09605 0.00000 -0.00006 -0.00035 -0.00041 -1.09646 D41 3.09080 0.00000 -0.00006 -0.00031 -0.00037 3.09043 D42 0.99065 0.00000 -0.00006 -0.00034 -0.00040 0.99025 D43 -1.70034 0.00000 0.00063 -0.00011 0.00052 -1.69982 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002197 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-7.132948D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.426402 2.295798 1.665607 2 6 0 0.978436 2.087306 0.749543 3 1 0 0.549419 2.684458 -0.053275 4 1 0 2.012175 2.394594 0.892959 5 6 0 0.903449 0.610254 0.433432 6 1 0 1.518231 0.036578 1.124009 7 6 0 -0.518806 0.033089 0.448340 8 1 0 -0.864182 0.097233 1.488205 9 6 0 -1.504724 0.741546 -0.470327 10 1 0 -1.145087 0.666281 -1.497895 11 1 0 -1.507473 1.800193 -0.209415 12 6 0 -2.921514 0.191261 -0.360634 13 1 0 -3.286098 0.257282 0.665820 14 1 0 -2.964362 -0.852369 -0.664088 15 1 0 -3.600715 0.760117 -0.994498 16 8 0 1.502746 0.434184 -0.878551 17 8 0 2.000155 -0.757304 -1.043920 18 8 0 -0.536577 -1.320182 0.039271 19 8 0 0.269554 -2.093458 0.915861 20 1 0 1.093052 -2.133022 0.408334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089672 0.000000 3 H 1.766563 1.088652 0.000000 4 H 1.766755 1.087938 1.766079 0.000000 5 C 2.141702 1.512361 2.159756 2.150420 0.000000 6 H 2.567001 2.153390 3.055464 2.420248 1.088097 7 C 2.737701 2.559740 2.902150 3.490022 1.534976 8 H 2.555536 2.810917 3.326884 3.729023 2.121381 9 C 3.272180 3.076563 2.858031 4.118215 2.575523 10 H 3.890071 3.402888 3.005215 4.321059 2.815967 11 H 2.738832 2.679884 2.244350 3.735835 2.764372 12 C 4.443340 4.476281 4.284609 5.546842 3.928924 13 H 4.351755 4.641363 4.595592 5.717638 4.210808 14 H 5.180320 5.117197 5.022837 6.142726 4.278292 15 H 5.064795 5.076588 4.670396 6.143170 4.727467 16 O 3.331196 2.378740 2.579466 2.690905 1.453085 17 O 4.374890 3.514573 3.864160 3.699473 2.292498 18 O 4.080148 3.796147 4.150312 4.585246 2.440414 19 O 4.455590 4.243697 4.883239 4.814546 2.818619 20 H 4.651839 4.235651 4.869983 4.645316 2.749935 6 7 8 9 10 6 H 0.000000 7 C 2.146174 0.000000 8 H 2.410853 1.097597 0.000000 9 C 3.489577 1.522463 2.159000 0.000000 10 H 3.790010 2.140325 3.052788 1.091284 0.000000 11 H 3.747431 2.129028 2.489139 1.090329 1.754212 12 C 4.683955 2.540170 2.767609 1.523857 2.162105 13 H 4.831172 2.784864 2.562734 2.167633 3.071298 14 H 4.907256 2.828830 3.153548 2.169943 2.512229 15 H 5.587056 3.479729 3.753910 2.160620 2.508450 16 O 2.041709 2.451160 3.364137 3.050573 2.729190 17 O 2.358477 3.032610 3.917437 3.854833 3.482131 18 O 2.690667 1.413859 2.053242 2.334036 2.584415 19 O 2.477816 2.315662 2.532205 3.620335 3.929833 20 H 2.323819 2.700320 3.157678 3.972862 4.059443 11 12 13 14 15 11 H 0.000000 12 C 2.147334 0.000000 13 H 2.511995 1.091279 0.000000 14 H 3.060285 1.087697 1.761674 0.000000 15 H 2.465721 1.089355 1.763089 1.764718 0.000000 16 O 3.372705 4.461090 5.034819 4.653630 5.115173 17 O 4.420480 5.058604 5.647749 4.979933 5.802995 18 O 3.277381 2.851721 3.231227 2.570546 3.845162 19 O 4.425448 4.127021 4.269797 3.807197 5.174103 20 H 4.755474 4.702164 4.995679 4.387798 5.689433 16 17 18 19 20 16 O 0.000000 17 O 1.301693 0.000000 18 O 2.842364 2.815163 0.000000 19 O 3.336113 2.936158 1.419934 0.000000 20 H 2.900771 2.196470 1.858119 0.968141 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 0.421800 2.290052 1.675325 2 6 0 0.979133 2.083380 0.762062 3 1 0 0.555386 2.682851 -0.041826 4 1 0 2.012237 2.389489 0.912405 5 6 0 0.904881 0.607171 0.441861 6 1 0 1.515078 0.031306 1.134677 7 6 0 -0.517889 0.031106 0.446851 8 1 0 -0.869420 0.092961 1.484790 9 6 0 -1.497749 0.742610 -0.475933 10 1 0 -1.132040 0.669593 -1.501519 11 1 0 -1.501228 1.800613 -0.212429 12 6 0 -2.915598 0.193186 -0.376061 13 1 0 -3.286255 0.256967 0.648358 14 1 0 -2.957449 -0.849659 -0.682342 15 1 0 -3.590557 0.764144 -1.012562 16 8 0 1.511865 0.433859 -0.866951 17 8 0 2.009320 -0.757613 -1.032290 18 8 0 -0.534275 -1.321139 0.034342 19 8 0 0.266001 -2.097215 0.913816 20 1 0 1.092484 -2.136185 0.411119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8622822 1.3477642 0.9967933 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 513.7061352265 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 = 513.6938025877 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000039 -0.000163 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865127808 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0058 = 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 -0.000001250 0.000003626 -0.000002721 2 6 -0.000002159 0.000007454 0.000005095 3 1 -0.000001047 0.000000745 -0.000003539 4 1 -0.000001732 0.000001762 0.000001653 5 6 -0.000008955 -0.000004445 0.000002621 6 1 -0.000002502 0.000002978 -0.000003100 7 6 0.000012799 -0.000013532 -0.000000384 8 1 -0.000000613 0.000007324 0.000002649 9 6 0.000005344 0.000006884 0.000000548 10 1 0.000000700 -0.000001712 0.000001796 11 1 0.000000215 0.000002419 0.000000819 12 6 0.000000057 -0.000002934 0.000000017 13 1 0.000000442 -0.000001960 0.000000770 14 1 -0.000001933 -0.000003966 -0.000000350 15 1 0.000002939 -0.000000660 -0.000000020 16 8 0.000006163 -0.000002806 -0.000008306 17 8 -0.000002947 0.000012852 -0.000000318 18 8 -0.000009067 0.000014776 -0.000011355 19 8 0.000009755 -0.000022979 0.000009335 20 1 -0.000006210 -0.000005826 0.000004791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022979 RMS 0.000006227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044745 RMS 0.000008800 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -8.36D-08 DEPred=-7.13D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.90D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00315 0.00355 0.00524 0.00978 Eigenvalues --- 0.01827 0.03193 0.03556 0.03967 0.04283 Eigenvalues --- 0.04821 0.04970 0.05445 0.05485 0.05556 Eigenvalues --- 0.05616 0.05705 0.07828 0.08103 0.08396 Eigenvalues --- 0.12212 0.15436 0.15911 0.15999 0.16001 Eigenvalues --- 0.16051 0.16091 0.16358 0.17707 0.18754 Eigenvalues --- 0.20179 0.21793 0.23135 0.27351 0.29124 Eigenvalues --- 0.29394 0.30072 0.31618 0.32993 0.33588 Eigenvalues --- 0.33991 0.34090 0.34114 0.34138 0.34289 Eigenvalues --- 0.34357 0.34408 0.34504 0.36114 0.38238 Eigenvalues --- 0.39795 0.46961 0.50834 0.58738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.39112667D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87898 0.19961 -0.05993 -0.00819 -0.01048 Iteration 1 RMS(Cart)= 0.00032066 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 -0.00001 0.00000 2.05918 R2 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 R3 2.05590 0.00000 0.00000 -0.00001 -0.00001 2.05590 R4 2.85795 0.00001 -0.00003 0.00007 0.00005 2.85800 R5 2.05621 0.00000 -0.00001 0.00000 -0.00001 2.05620 R6 2.90068 0.00000 0.00000 0.00000 0.00000 2.90068 R7 2.74593 0.00001 0.00001 -0.00003 -0.00002 2.74591 R8 2.07416 0.00000 0.00000 0.00001 0.00001 2.07417 R9 2.87704 -0.00001 -0.00003 0.00003 0.00000 2.87703 R10 2.67181 0.00001 0.00002 -0.00004 -0.00002 2.67178 R11 2.06223 0.00000 0.00000 0.00000 0.00000 2.06222 R12 2.06042 0.00000 0.00001 0.00000 0.00000 2.06043 R13 2.87967 0.00000 -0.00003 0.00005 0.00002 2.87969 R14 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R15 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.05858 0.00000 0.00000 -0.00001 0.00000 2.05858 R17 2.45984 -0.00001 0.00003 -0.00003 -0.00001 2.45984 R18 2.68329 0.00003 0.00002 0.00003 0.00004 2.68333 R19 1.82952 -0.00001 0.00002 -0.00003 -0.00002 1.82950 A1 1.89163 0.00000 0.00000 -0.00003 -0.00002 1.89160 A2 1.89284 0.00000 0.00001 -0.00001 0.00000 1.89284 A3 1.91502 0.00001 -0.00002 0.00007 0.00006 1.91508 A4 1.89308 0.00000 0.00001 -0.00002 -0.00001 1.89307 A5 1.94125 0.00000 0.00000 -0.00006 -0.00007 1.94118 A6 1.92892 0.00000 0.00000 0.00005 0.00004 1.92897 A7 1.93291 0.00001 0.00001 0.00007 0.00008 1.93298 A8 1.99450 -0.00001 -0.00002 -0.00006 -0.00008 1.99442 A9 1.86149 -0.00001 -0.00003 -0.00001 -0.00004 1.86145 A10 1.89559 0.00000 0.00001 0.00001 0.00002 1.89560 A11 1.85056 0.00000 0.00004 -0.00002 0.00002 1.85057 A12 1.92341 0.00001 0.00000 0.00001 0.00001 1.92342 A13 1.85333 0.00000 0.00001 -0.00004 -0.00002 1.85330 A14 2.00336 -0.00003 -0.00003 -0.00009 -0.00012 2.00323 A15 1.94844 0.00003 0.00004 0.00007 0.00011 1.94855 A16 1.91846 0.00001 -0.00001 -0.00002 -0.00003 1.91843 A17 1.90296 0.00000 -0.00001 0.00008 0.00007 1.90303 A18 1.83659 -0.00001 -0.00001 0.00000 -0.00001 1.83658 A19 1.89935 0.00000 -0.00001 0.00002 0.00001 1.89935 A20 1.88499 0.00000 0.00001 -0.00004 -0.00003 1.88496 A21 1.97209 0.00000 -0.00003 0.00005 0.00002 1.97210 A22 1.86829 0.00000 0.00001 -0.00001 0.00001 1.86829 A23 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A24 1.90821 0.00000 0.00002 -0.00002 0.00000 1.90822 A25 1.93529 0.00000 0.00000 0.00000 0.00000 1.93529 A26 1.94231 0.00000 -0.00001 0.00004 0.00003 1.94234 A27 1.92754 0.00000 -0.00002 0.00000 -0.00002 1.92752 A28 1.88315 0.00000 0.00001 -0.00002 -0.00002 1.88314 A29 1.88327 0.00000 0.00001 0.00000 0.00000 1.88327 A30 1.89035 0.00000 0.00001 -0.00001 0.00000 1.89035 A31 1.96407 0.00001 -0.00001 0.00001 -0.00001 1.96406 A32 1.91293 0.00004 0.00003 0.00004 0.00007 1.91300 A33 1.75334 0.00001 -0.00007 0.00011 0.00004 1.75338 D1 -1.26385 0.00000 0.00003 -0.00056 -0.00053 -1.26438 D2 0.88357 0.00000 0.00002 -0.00053 -0.00050 0.88307 D3 3.01341 0.00000 -0.00001 -0.00056 -0.00056 3.01285 D4 2.92653 0.00000 0.00004 -0.00053 -0.00049 2.92604 D5 -1.20924 0.00000 0.00003 -0.00050 -0.00047 -1.20970 D6 0.92060 0.00000 0.00000 -0.00053 -0.00053 0.92008 D7 0.82269 0.00000 0.00003 -0.00049 -0.00047 0.82222 D8 2.97011 0.00000 0.00002 -0.00047 -0.00044 2.96967 D9 -1.18324 0.00000 -0.00001 -0.00050 -0.00050 -1.18374 D10 -1.15436 0.00000 0.00002 -0.00015 -0.00012 -1.15448 D11 0.96892 0.00000 0.00000 -0.00025 -0.00025 0.96866 D12 3.05687 -0.00001 0.00000 -0.00026 -0.00026 3.05661 D13 1.01314 0.00001 0.00002 -0.00009 -0.00007 1.01308 D14 3.13641 0.00000 0.00000 -0.00019 -0.00019 3.13622 D15 -1.05882 -0.00001 0.00000 -0.00020 -0.00020 -1.05902 D16 3.03328 0.00001 0.00007 -0.00010 -0.00003 3.03325 D17 -1.12664 0.00001 0.00005 -0.00020 -0.00016 -1.12680 D18 0.96131 0.00000 0.00005 -0.00021 -0.00016 0.96115 D19 2.67859 0.00000 -0.00003 0.00028 0.00026 2.67884 D20 0.61775 0.00000 -0.00004 0.00022 0.00018 0.61793 D21 -1.43049 -0.00001 -0.00007 0.00021 0.00014 -1.43035 D22 1.05503 0.00001 -0.00001 -0.00009 -0.00010 1.05493 D23 -0.96737 0.00001 -0.00003 -0.00006 -0.00009 -0.96746 D24 -3.08037 0.00001 -0.00004 -0.00004 -0.00008 -3.08045 D25 -3.14076 0.00000 -0.00002 -0.00021 -0.00023 -3.14099 D26 1.12003 0.00000 -0.00004 -0.00018 -0.00022 1.11980 D27 -0.99297 0.00000 -0.00005 -0.00016 -0.00021 -0.99318 D28 -1.09409 -0.00001 -0.00004 -0.00012 -0.00016 -1.09425 D29 -3.11649 -0.00001 -0.00005 -0.00010 -0.00015 -3.11664 D30 1.05371 -0.00001 -0.00007 -0.00008 -0.00015 1.05356 D31 1.04568 0.00002 0.00011 0.00031 0.00042 1.04610 D32 -0.99647 0.00000 0.00008 0.00026 0.00034 -0.99613 D33 -3.05364 0.00001 0.00009 0.00025 0.00034 -3.05331 D34 1.00331 0.00000 0.00004 -0.00020 -0.00016 1.00315 D35 -1.09298 0.00000 0.00004 -0.00019 -0.00016 -1.09314 D36 3.09003 0.00000 0.00004 -0.00021 -0.00016 3.08986 D37 3.13535 0.00000 0.00001 -0.00015 -0.00014 3.13521 D38 1.03906 0.00000 0.00000 -0.00014 -0.00014 1.03892 D39 -1.06112 0.00000 0.00001 -0.00015 -0.00014 -1.06126 D40 -1.09646 0.00000 0.00003 -0.00016 -0.00013 -1.09659 D41 3.09043 0.00000 0.00003 -0.00016 -0.00013 3.09030 D42 0.99025 0.00000 0.00004 -0.00017 -0.00013 0.99012 D43 -1.69982 -0.00001 0.00002 -0.00014 -0.00012 -1.69994 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.955701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5124 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0881 -DE/DX = 0.0 ! ! R6 R(5,7) 1.535 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4531 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5225 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4139 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5239 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0894 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3017 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4199 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3823 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4517 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7225 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4653 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2255 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5192 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7474 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2766 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.6553 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6091 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.0291 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2033 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.1877 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.7838 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.6374 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9197 -DE/DX = 0.0 ! ! A17 A(8,7,18) 109.0317 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.2287 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.8245 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0022 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9923 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0449 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4429 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3326 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8839 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2862 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.44 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8967 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9034 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3091 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.533 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.6028 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.4589 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -72.4131 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 50.6249 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 172.6556 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 167.6779 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -69.2841 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 52.7467 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 47.1367 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 170.1747 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -67.7946 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -66.1397 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 55.5148 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.1456 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 58.0488 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 179.7032 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.6659 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 173.7939 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -64.5517 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 55.0792 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 153.4717 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 35.3942 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -81.9611 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 60.4486 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -55.4264 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.4919 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -179.9522 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 64.1728 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -56.8928 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -62.6865 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -178.5615 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 60.3729 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 59.9133 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -57.0935 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -174.9608 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 57.4855 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -62.6232 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 177.0455 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.6424 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.5337 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -60.7976 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.8227 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.0686 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 56.7373 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -97.3925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.426402 2.295798 1.665607 2 6 0 0.978436 2.087306 0.749543 3 1 0 0.549419 2.684458 -0.053275 4 1 0 2.012175 2.394594 0.892959 5 6 0 0.903449 0.610254 0.433432 6 1 0 1.518231 0.036578 1.124009 7 6 0 -0.518806 0.033089 0.448340 8 1 0 -0.864182 0.097233 1.488205 9 6 0 -1.504724 0.741546 -0.470327 10 1 0 -1.145087 0.666281 -1.497895 11 1 0 -1.507473 1.800193 -0.209415 12 6 0 -2.921514 0.191261 -0.360634 13 1 0 -3.286098 0.257282 0.665820 14 1 0 -2.964362 -0.852369 -0.664088 15 1 0 -3.600715 0.760117 -0.994498 16 8 0 1.502746 0.434184 -0.878551 17 8 0 2.000155 -0.757304 -1.043920 18 8 0 -0.536577 -1.320182 0.039271 19 8 0 0.269554 -2.093458 0.915861 20 1 0 1.093052 -2.133022 0.408334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089672 0.000000 3 H 1.766563 1.088652 0.000000 4 H 1.766755 1.087938 1.766079 0.000000 5 C 2.141702 1.512361 2.159756 2.150420 0.000000 6 H 2.567001 2.153390 3.055464 2.420248 1.088097 7 C 2.737701 2.559740 2.902150 3.490022 1.534976 8 H 2.555536 2.810917 3.326884 3.729023 2.121381 9 C 3.272180 3.076563 2.858031 4.118215 2.575523 10 H 3.890071 3.402888 3.005215 4.321059 2.815967 11 H 2.738832 2.679884 2.244350 3.735835 2.764372 12 C 4.443340 4.476281 4.284609 5.546842 3.928924 13 H 4.351755 4.641363 4.595592 5.717638 4.210808 14 H 5.180320 5.117197 5.022837 6.142726 4.278292 15 H 5.064795 5.076588 4.670396 6.143170 4.727467 16 O 3.331196 2.378740 2.579466 2.690905 1.453085 17 O 4.374890 3.514573 3.864160 3.699473 2.292498 18 O 4.080148 3.796147 4.150312 4.585246 2.440414 19 O 4.455590 4.243697 4.883239 4.814546 2.818619 20 H 4.651839 4.235651 4.869983 4.645316 2.749935 6 7 8 9 10 6 H 0.000000 7 C 2.146174 0.000000 8 H 2.410853 1.097597 0.000000 9 C 3.489577 1.522463 2.159000 0.000000 10 H 3.790010 2.140325 3.052788 1.091284 0.000000 11 H 3.747431 2.129028 2.489139 1.090329 1.754212 12 C 4.683955 2.540170 2.767609 1.523857 2.162105 13 H 4.831172 2.784864 2.562734 2.167633 3.071298 14 H 4.907256 2.828830 3.153548 2.169943 2.512229 15 H 5.587056 3.479729 3.753910 2.160620 2.508450 16 O 2.041709 2.451160 3.364137 3.050573 2.729190 17 O 2.358477 3.032610 3.917437 3.854833 3.482131 18 O 2.690667 1.413859 2.053242 2.334036 2.584415 19 O 2.477816 2.315662 2.532205 3.620335 3.929833 20 H 2.323819 2.700320 3.157678 3.972862 4.059443 11 12 13 14 15 11 H 0.000000 12 C 2.147334 0.000000 13 H 2.511995 1.091279 0.000000 14 H 3.060285 1.087697 1.761674 0.000000 15 H 2.465721 1.089355 1.763089 1.764718 0.000000 16 O 3.372705 4.461090 5.034819 4.653630 5.115173 17 O 4.420480 5.058604 5.647749 4.979933 5.802995 18 O 3.277381 2.851721 3.231227 2.570546 3.845162 19 O 4.425448 4.127021 4.269797 3.807197 5.174103 20 H 4.755474 4.702164 4.995679 4.387798 5.689433 16 17 18 19 20 16 O 0.000000 17 O 1.301693 0.000000 18 O 2.842364 2.815163 0.000000 19 O 3.336113 2.936158 1.419934 0.000000 20 H 2.900771 2.196470 1.858119 0.968141 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 0.421800 2.290052 1.675325 2 6 0 0.979133 2.083380 0.762062 3 1 0 0.555386 2.682851 -0.041826 4 1 0 2.012237 2.389489 0.912405 5 6 0 0.904881 0.607171 0.441861 6 1 0 1.515078 0.031306 1.134677 7 6 0 -0.517889 0.031106 0.446851 8 1 0 -0.869420 0.092961 1.484790 9 6 0 -1.497749 0.742610 -0.475933 10 1 0 -1.132040 0.669593 -1.501519 11 1 0 -1.501228 1.800613 -0.212429 12 6 0 -2.915598 0.193186 -0.376061 13 1 0 -3.286255 0.256967 0.648358 14 1 0 -2.957449 -0.849659 -0.682342 15 1 0 -3.590557 0.764144 -1.012562 16 8 0 1.511865 0.433859 -0.866951 17 8 0 2.009320 -0.757613 -1.032290 18 8 0 -0.534275 -1.321139 0.034342 19 8 0 0.266001 -2.097215 0.913816 20 1 0 1.092484 -2.136185 0.411119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8622822 1.3477642 0.9967933 ********************************************************************** 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 -- -19.38311 -19.33361 -19.31732 -19.30711 -10.36504 Alpha occ. eigenvalues -- -10.35709 -10.30388 -10.29775 -10.27812 -1.31841 Alpha occ. eigenvalues -- -1.24119 -1.03164 -0.99684 -0.89244 -0.86229 Alpha occ. eigenvalues -- -0.79338 -0.73654 -0.68609 -0.65109 -0.63003 Alpha occ. eigenvalues -- -0.61787 -0.57931 -0.56328 -0.55693 -0.54445 Alpha occ. eigenvalues -- -0.51489 -0.50789 -0.49610 -0.48705 -0.47265 Alpha occ. eigenvalues -- -0.45165 -0.43401 -0.42548 -0.39136 -0.38690 Alpha occ. eigenvalues -- -0.37548 -0.35354 Alpha virt. eigenvalues -- 0.02656 0.03294 0.03795 0.04276 0.05315 Alpha virt. eigenvalues -- 0.05614 0.05893 0.06196 0.07161 0.07605 Alpha virt. eigenvalues -- 0.08148 0.09871 0.10325 0.10835 0.11181 Alpha virt. eigenvalues -- 0.11579 0.11795 0.12274 0.12472 0.12966 Alpha virt. eigenvalues -- 0.13488 0.13821 0.14675 0.14891 0.14977 Alpha virt. eigenvalues -- 0.15684 0.15879 0.16500 0.16836 0.17220 Alpha virt. eigenvalues -- 0.18252 0.19390 0.20002 0.20511 0.21165 Alpha virt. eigenvalues -- 0.21177 0.21546 0.22201 0.22458 0.23084 Alpha virt. eigenvalues -- 0.23707 0.24111 0.24293 0.24998 0.25269 Alpha virt. eigenvalues -- 0.25771 0.26610 0.27412 0.27937 0.28195 Alpha virt. eigenvalues -- 0.28716 0.29097 0.29251 0.29459 0.30151 Alpha virt. eigenvalues -- 0.30682 0.31969 0.32195 0.32396 0.33115 Alpha virt. eigenvalues -- 0.33811 0.34245 0.34749 0.35214 0.35812 Alpha virt. eigenvalues -- 0.36093 0.36351 0.37309 0.37599 0.38069 Alpha virt. eigenvalues -- 0.38304 0.38749 0.39239 0.40163 0.40647 Alpha virt. eigenvalues -- 0.40939 0.41350 0.42326 0.42453 0.42944 Alpha virt. eigenvalues -- 0.42983 0.43350 0.43795 0.44177 0.44768 Alpha virt. eigenvalues -- 0.44817 0.45968 0.46257 0.46850 0.47249 Alpha virt. eigenvalues -- 0.47843 0.48391 0.49046 0.49567 0.50291 Alpha virt. eigenvalues -- 0.50688 0.51498 0.52255 0.52777 0.52997 Alpha virt. eigenvalues -- 0.53644 0.53741 0.54590 0.54770 0.55014 Alpha virt. eigenvalues -- 0.55329 0.56236 0.57126 0.57528 0.58200 Alpha virt. eigenvalues -- 0.59015 0.59570 0.60783 0.60851 0.61682 Alpha virt. eigenvalues -- 0.62376 0.62702 0.63729 0.64246 0.64599 Alpha virt. eigenvalues -- 0.65996 0.66725 0.67339 0.68167 0.68612 Alpha virt. eigenvalues -- 0.70441 0.70641 0.72038 0.72856 0.72962 Alpha virt. eigenvalues -- 0.74016 0.75702 0.76246 0.76732 0.77088 Alpha virt. eigenvalues -- 0.77350 0.77978 0.78565 0.79535 0.80113 Alpha virt. eigenvalues -- 0.80910 0.81665 0.82014 0.82589 0.83302 Alpha virt. eigenvalues -- 0.83966 0.84805 0.85145 0.85738 0.86320 Alpha virt. eigenvalues -- 0.86564 0.86962 0.87876 0.88616 0.89297 Alpha virt. eigenvalues -- 0.89626 0.89984 0.91219 0.92189 0.92258 Alpha virt. eigenvalues -- 0.92965 0.93348 0.94671 0.95445 0.95672 Alpha virt. eigenvalues -- 0.95982 0.96612 0.97377 0.97818 0.98149 Alpha virt. eigenvalues -- 0.98595 1.00053 1.00323 1.01350 1.01609 Alpha virt. eigenvalues -- 1.01867 1.03090 1.03699 1.04364 1.04652 Alpha virt. eigenvalues -- 1.04874 1.06601 1.07197 1.07976 1.08524 Alpha virt. eigenvalues -- 1.09070 1.09554 1.10199 1.10751 1.11802 Alpha virt. eigenvalues -- 1.12777 1.13296 1.13572 1.14348 1.14556 Alpha virt. eigenvalues -- 1.15099 1.15705 1.17198 1.18478 1.19065 Alpha virt. eigenvalues -- 1.19231 1.19841 1.20416 1.21910 1.21972 Alpha virt. eigenvalues -- 1.23267 1.23860 1.24947 1.25128 1.26791 Alpha virt. eigenvalues -- 1.27026 1.27937 1.28775 1.29492 1.30557 Alpha virt. eigenvalues -- 1.31395 1.31793 1.32487 1.33174 1.34167 Alpha virt. eigenvalues -- 1.35221 1.35931 1.37332 1.37856 1.39014 Alpha virt. eigenvalues -- 1.40044 1.40145 1.40840 1.41668 1.43020 Alpha virt. eigenvalues -- 1.43969 1.44473 1.45855 1.46567 1.47482 Alpha virt. eigenvalues -- 1.48378 1.48850 1.50310 1.51198 1.51423 Alpha virt. eigenvalues -- 1.51828 1.52593 1.53301 1.53491 1.55084 Alpha virt. eigenvalues -- 1.55272 1.56539 1.56852 1.57165 1.58442 Alpha virt. eigenvalues -- 1.58905 1.59641 1.60225 1.60639 1.61370 Alpha virt. eigenvalues -- 1.61792 1.63000 1.63404 1.64272 1.65433 Alpha virt. eigenvalues -- 1.65991 1.66903 1.67426 1.68850 1.69326 Alpha virt. eigenvalues -- 1.70219 1.71264 1.71548 1.72192 1.72695 Alpha virt. eigenvalues -- 1.73386 1.74329 1.75378 1.75587 1.76071 Alpha virt. eigenvalues -- 1.77553 1.78346 1.79343 1.80288 1.81237 Alpha virt. eigenvalues -- 1.82034 1.82360 1.82888 1.83981 1.84375 Alpha virt. eigenvalues -- 1.85892 1.87568 1.88102 1.88599 1.89891 Alpha virt. eigenvalues -- 1.90658 1.91801 1.94117 1.95142 1.95424 Alpha virt. eigenvalues -- 1.97109 1.98338 1.98502 1.99584 2.00129 Alpha virt. eigenvalues -- 2.00834 2.02337 2.03568 2.05182 2.06120 Alpha virt. eigenvalues -- 2.06705 2.08131 2.09359 2.10626 2.11400 Alpha virt. eigenvalues -- 2.12417 2.12841 2.14303 2.14613 2.15722 Alpha virt. eigenvalues -- 2.16196 2.16509 2.18047 2.19085 2.19721 Alpha virt. eigenvalues -- 2.21440 2.22593 2.23486 2.24565 2.25531 Alpha virt. eigenvalues -- 2.27123 2.28141 2.29253 2.30540 2.31159 Alpha virt. eigenvalues -- 2.31712 2.32083 2.34442 2.36614 2.37363 Alpha virt. eigenvalues -- 2.38868 2.39193 2.41324 2.42308 2.42719 Alpha virt. eigenvalues -- 2.43310 2.45181 2.47963 2.49071 2.50909 Alpha virt. eigenvalues -- 2.51393 2.53182 2.54280 2.55453 2.58146 Alpha virt. eigenvalues -- 2.59835 2.61484 2.62056 2.63622 2.65708 Alpha virt. eigenvalues -- 2.66220 2.70284 2.71246 2.73795 2.75101 Alpha virt. eigenvalues -- 2.76823 2.78485 2.80403 2.82407 2.82861 Alpha virt. eigenvalues -- 2.85055 2.86116 2.86853 2.89283 2.91161 Alpha virt. eigenvalues -- 2.94447 2.96331 2.98303 3.00554 3.01634 Alpha virt. eigenvalues -- 3.04519 3.05161 3.07656 3.10965 3.12799 Alpha virt. eigenvalues -- 3.13706 3.15610 3.18092 3.18853 3.19633 Alpha virt. eigenvalues -- 3.22695 3.24474 3.26072 3.26774 3.28417 Alpha virt. eigenvalues -- 3.29556 3.31467 3.33728 3.34296 3.35720 Alpha virt. eigenvalues -- 3.36324 3.39081 3.40455 3.40991 3.44812 Alpha virt. eigenvalues -- 3.46075 3.46863 3.47267 3.48615 3.49094 Alpha virt. eigenvalues -- 3.50057 3.51306 3.53051 3.53684 3.54527 Alpha virt. eigenvalues -- 3.55391 3.57188 3.58754 3.59099 3.60413 Alpha virt. eigenvalues -- 3.61988 3.62128 3.63862 3.65621 3.66766 Alpha virt. eigenvalues -- 3.69767 3.70256 3.71545 3.73512 3.74294 Alpha virt. eigenvalues -- 3.75539 3.76448 3.77464 3.77985 3.80551 Alpha virt. eigenvalues -- 3.81397 3.81865 3.83211 3.84421 3.86257 Alpha virt. eigenvalues -- 3.89158 3.90483 3.91821 3.93460 3.94029 Alpha virt. eigenvalues -- 3.95561 3.97415 3.98592 4.00824 4.01316 Alpha virt. eigenvalues -- 4.03222 4.04455 4.05266 4.06186 4.07532 Alpha virt. eigenvalues -- 4.08193 4.09674 4.10410 4.11192 4.11949 Alpha virt. eigenvalues -- 4.14115 4.15400 4.17291 4.18598 4.19065 Alpha virt. eigenvalues -- 4.19941 4.21206 4.22960 4.24281 4.25948 Alpha virt. eigenvalues -- 4.30139 4.30996 4.33117 4.34562 4.35647 Alpha virt. eigenvalues -- 4.37585 4.38802 4.39925 4.42225 4.43607 Alpha virt. eigenvalues -- 4.45669 4.46390 4.47596 4.48390 4.50126 Alpha virt. eigenvalues -- 4.52095 4.53700 4.55838 4.55990 4.57747 Alpha virt. eigenvalues -- 4.59157 4.60773 4.62039 4.63103 4.64567 Alpha virt. eigenvalues -- 4.65255 4.66124 4.67548 4.69387 4.71458 Alpha virt. eigenvalues -- 4.73618 4.73646 4.76876 4.78489 4.79958 Alpha virt. eigenvalues -- 4.81862 4.83888 4.86351 4.86844 4.91332 Alpha virt. eigenvalues -- 4.92143 4.92856 4.94844 4.96613 4.98467 Alpha virt. eigenvalues -- 4.99967 5.02710 5.03775 5.05018 5.05937 Alpha virt. eigenvalues -- 5.07207 5.07318 5.09000 5.09695 5.12168 Alpha virt. eigenvalues -- 5.15006 5.15806 5.18281 5.19073 5.20532 Alpha virt. eigenvalues -- 5.22149 5.22421 5.23184 5.25530 5.27759 Alpha virt. eigenvalues -- 5.29539 5.30650 5.31259 5.34875 5.37401 Alpha virt. eigenvalues -- 5.38110 5.40657 5.43578 5.45514 5.47345 Alpha virt. eigenvalues -- 5.49337 5.52065 5.52792 5.58337 5.59545 Alpha virt. eigenvalues -- 5.62400 5.64762 5.65962 5.69449 5.72838 Alpha virt. eigenvalues -- 5.74531 5.79610 5.82685 5.85098 5.89074 Alpha virt. eigenvalues -- 5.90756 5.93344 5.94583 5.95012 5.97338 Alpha virt. eigenvalues -- 5.98879 6.01191 6.01788 6.09727 6.11306 Alpha virt. eigenvalues -- 6.18504 6.22474 6.25797 6.26442 6.30287 Alpha virt. eigenvalues -- 6.33365 6.37658 6.39555 6.43928 6.45444 Alpha virt. eigenvalues -- 6.48084 6.49271 6.51525 6.52477 6.53829 Alpha virt. eigenvalues -- 6.56019 6.59223 6.61957 6.63621 6.65444 Alpha virt. eigenvalues -- 6.66940 6.69150 6.71939 6.73879 6.80911 Alpha virt. eigenvalues -- 6.81486 6.83056 6.87209 6.93643 6.95624 Alpha virt. eigenvalues -- 6.97276 6.98429 7.02741 7.03710 7.04730 Alpha virt. eigenvalues -- 7.06385 7.10020 7.12897 7.15675 7.19229 Alpha virt. eigenvalues -- 7.24214 7.26668 7.28511 7.35764 7.41336 Alpha virt. eigenvalues -- 7.44222 7.45307 7.49821 7.66240 7.78970 Alpha virt. eigenvalues -- 7.82867 7.84451 7.95277 8.26655 8.36838 Alpha virt. eigenvalues -- 8.42577 13.67167 15.36110 15.46148 15.67693 Alpha virt. eigenvalues -- 17.37209 17.68636 17.80710 18.20326 18.99108 Beta occ. eigenvalues -- -19.37409 -19.31710 -19.31695 -19.30714 -10.36536 Beta occ. eigenvalues -- -10.35678 -10.30383 -10.29775 -10.27812 -1.29041 Beta occ. eigenvalues -- -1.24057 -1.02846 -0.97268 -0.88667 -0.85249 Beta occ. eigenvalues -- -0.79223 -0.73381 -0.68066 -0.64883 -0.61030 Beta occ. eigenvalues -- -0.60104 -0.57174 -0.56011 -0.54942 -0.51632 Beta occ. eigenvalues -- -0.50805 -0.50453 -0.48865 -0.47996 -0.47007 Beta occ. eigenvalues -- -0.44785 -0.43378 -0.41941 -0.38762 -0.36603 Beta occ. eigenvalues -- -0.35814 Beta virt. eigenvalues -- -0.04206 0.02664 0.03325 0.03794 0.04321 Beta virt. eigenvalues -- 0.05327 0.05629 0.05906 0.06210 0.07167 Beta virt. eigenvalues -- 0.07636 0.08151 0.09921 0.10363 0.10857 Beta virt. eigenvalues -- 0.11182 0.11664 0.11857 0.12313 0.12550 Beta virt. eigenvalues -- 0.13051 0.13613 0.13904 0.14730 0.14956 Beta virt. eigenvalues -- 0.15011 0.15804 0.15898 0.16556 0.16856 Beta virt. eigenvalues -- 0.17376 0.18427 0.19483 0.20049 0.20549 Beta virt. eigenvalues -- 0.21221 0.21359 0.21614 0.22323 0.22628 Beta virt. eigenvalues -- 0.23191 0.23988 0.24225 0.24537 0.25091 Beta virt. eigenvalues -- 0.25440 0.25913 0.26710 0.27500 0.27962 Beta virt. eigenvalues -- 0.28242 0.28871 0.29271 0.29362 0.29549 Beta virt. eigenvalues -- 0.30268 0.30730 0.32006 0.32231 0.32403 Beta virt. eigenvalues -- 0.33145 0.33857 0.34284 0.34791 0.35267 Beta virt. eigenvalues -- 0.35825 0.36122 0.36360 0.37333 0.37627 Beta virt. eigenvalues -- 0.38154 0.38335 0.38801 0.39263 0.40259 Beta virt. eigenvalues -- 0.40700 0.40948 0.41416 0.42352 0.42488 Beta virt. eigenvalues -- 0.42971 0.42998 0.43385 0.43826 0.44182 Beta virt. eigenvalues -- 0.44771 0.44853 0.46029 0.46314 0.46892 Beta virt. eigenvalues -- 0.47268 0.47852 0.48477 0.49062 0.49597 Beta virt. eigenvalues -- 0.50301 0.50720 0.51586 0.52309 0.52816 Beta virt. eigenvalues -- 0.53032 0.53670 0.53750 0.54632 0.54825 Beta virt. eigenvalues -- 0.55037 0.55426 0.56265 0.57166 0.57539 Beta virt. eigenvalues -- 0.58258 0.59075 0.59603 0.60792 0.60904 Beta virt. eigenvalues -- 0.61711 0.62438 0.62713 0.63748 0.64301 Beta virt. eigenvalues -- 0.64843 0.66022 0.66809 0.67462 0.68201 Beta virt. eigenvalues -- 0.68734 0.70513 0.70675 0.72163 0.72926 Beta virt. eigenvalues -- 0.73007 0.74093 0.75781 0.76304 0.76770 Beta virt. eigenvalues -- 0.77219 0.77568 0.78012 0.78826 0.79579 Beta virt. eigenvalues -- 0.80216 0.80967 0.81772 0.82097 0.82794 Beta virt. eigenvalues -- 0.83329 0.84034 0.84868 0.85199 0.85772 Beta virt. eigenvalues -- 0.86403 0.86581 0.87035 0.87991 0.88641 Beta virt. eigenvalues -- 0.89321 0.89663 0.90075 0.91241 0.92257 Beta virt. eigenvalues -- 0.92327 0.93017 0.93376 0.94794 0.95506 Beta virt. eigenvalues -- 0.95758 0.96127 0.96651 0.97493 0.97910 Beta virt. eigenvalues -- 0.98232 0.98678 1.00079 1.00438 1.01464 Beta virt. eigenvalues -- 1.01699 1.01900 1.03198 1.03742 1.04391 Beta virt. eigenvalues -- 1.04676 1.04929 1.06658 1.07406 1.08044 Beta virt. eigenvalues -- 1.08560 1.09096 1.09636 1.10244 1.10800 Beta virt. eigenvalues -- 1.11872 1.12790 1.13341 1.13609 1.14416 Beta virt. eigenvalues -- 1.14561 1.15121 1.15803 1.17340 1.18531 Beta virt. eigenvalues -- 1.19092 1.19299 1.19980 1.20459 1.21983 Beta virt. eigenvalues -- 1.22002 1.23403 1.23927 1.25016 1.25166 Beta virt. eigenvalues -- 1.26915 1.27085 1.28090 1.28825 1.29524 Beta virt. eigenvalues -- 1.30582 1.31453 1.31836 1.32526 1.33203 Beta virt. eigenvalues -- 1.34208 1.35279 1.35982 1.37536 1.37988 Beta virt. eigenvalues -- 1.39101 1.40146 1.40381 1.40926 1.41722 Beta virt. eigenvalues -- 1.43097 1.44038 1.44610 1.45882 1.46599 Beta virt. eigenvalues -- 1.47597 1.48424 1.48938 1.50327 1.51267 Beta virt. eigenvalues -- 1.51673 1.51858 1.52675 1.53332 1.53581 Beta virt. eigenvalues -- 1.55119 1.55379 1.56567 1.56972 1.57230 Beta virt. eigenvalues -- 1.58481 1.58958 1.59680 1.60260 1.60712 Beta virt. eigenvalues -- 1.61391 1.61804 1.63072 1.63484 1.64416 Beta virt. eigenvalues -- 1.65529 1.66042 1.66942 1.67468 1.69003 Beta virt. eigenvalues -- 1.69397 1.70310 1.71297 1.71579 1.72278 Beta virt. eigenvalues -- 1.72778 1.73516 1.74432 1.75447 1.75656 Beta virt. eigenvalues -- 1.76177 1.77615 1.78458 1.79547 1.80368 Beta virt. eigenvalues -- 1.81295 1.82126 1.82460 1.83000 1.84038 Beta virt. eigenvalues -- 1.84415 1.85966 1.87695 1.88135 1.88701 Beta virt. eigenvalues -- 1.89973 1.90718 1.91848 1.94255 1.95199 Beta virt. eigenvalues -- 1.95513 1.97270 1.98385 1.98665 1.99814 Beta virt. eigenvalues -- 2.00422 2.01028 2.02612 2.03666 2.05293 Beta virt. eigenvalues -- 2.06440 2.07193 2.08449 2.09547 2.11274 Beta virt. eigenvalues -- 2.11529 2.12560 2.12970 2.14384 2.14823 Beta virt. eigenvalues -- 2.15899 2.16562 2.16703 2.18226 2.19511 Beta virt. eigenvalues -- 2.20323 2.21595 2.23106 2.24033 2.24699 Beta virt. eigenvalues -- 2.25929 2.27530 2.28461 2.29466 2.30789 Beta virt. eigenvalues -- 2.31424 2.32096 2.32342 2.34644 2.36932 Beta virt. eigenvalues -- 2.37575 2.39055 2.39340 2.41599 2.42571 Beta virt. eigenvalues -- 2.42970 2.43488 2.45450 2.48234 2.49347 Beta virt. eigenvalues -- 2.51183 2.51675 2.53318 2.54556 2.55705 Beta virt. eigenvalues -- 2.58419 2.60081 2.61815 2.62425 2.63879 Beta virt. eigenvalues -- 2.65818 2.66532 2.70548 2.71648 2.73917 Beta virt. eigenvalues -- 2.75284 2.76955 2.78663 2.80580 2.82656 Beta virt. eigenvalues -- 2.83192 2.85453 2.86294 2.87066 2.89564 Beta virt. eigenvalues -- 2.91336 2.94730 2.96522 2.98620 3.00806 Beta virt. eigenvalues -- 3.01862 3.04867 3.05242 3.07798 3.11063 Beta virt. eigenvalues -- 3.13027 3.14169 3.15694 3.18239 3.18926 Beta virt. eigenvalues -- 3.19716 3.23042 3.24895 3.26206 3.26945 Beta virt. eigenvalues -- 3.28548 3.29865 3.31613 3.33784 3.34957 Beta virt. eigenvalues -- 3.35899 3.36664 3.39328 3.40532 3.41108 Beta virt. eigenvalues -- 3.44897 3.46226 3.47113 3.47305 3.48699 Beta virt. eigenvalues -- 3.49166 3.50123 3.51356 3.53146 3.53738 Beta virt. eigenvalues -- 3.54603 3.55499 3.57261 3.58864 3.59232 Beta virt. eigenvalues -- 3.60479 3.62049 3.62188 3.63901 3.65665 Beta virt. eigenvalues -- 3.66841 3.69810 3.70353 3.71653 3.73552 Beta virt. eigenvalues -- 3.74322 3.75588 3.76532 3.77514 3.78012 Beta virt. eigenvalues -- 3.80576 3.81442 3.81916 3.83247 3.84458 Beta virt. eigenvalues -- 3.86308 3.89200 3.90539 3.91844 3.93586 Beta virt. eigenvalues -- 3.94110 3.95622 3.97480 3.98656 4.00911 Beta virt. eigenvalues -- 4.01376 4.03391 4.04685 4.05312 4.06259 Beta virt. eigenvalues -- 4.07580 4.08341 4.09725 4.10528 4.11331 Beta virt. eigenvalues -- 4.12063 4.14248 4.15511 4.17464 4.18648 Beta virt. eigenvalues -- 4.19216 4.20029 4.21291 4.23135 4.24348 Beta virt. eigenvalues -- 4.26075 4.30300 4.31129 4.33698 4.34732 Beta virt. eigenvalues -- 4.35769 4.37760 4.38899 4.40046 4.42462 Beta virt. eigenvalues -- 4.43951 4.45773 4.46607 4.48144 4.49098 Beta virt. eigenvalues -- 4.50387 4.52172 4.53915 4.55941 4.56489 Beta virt. eigenvalues -- 4.57873 4.59547 4.61229 4.62066 4.63180 Beta virt. eigenvalues -- 4.64669 4.65536 4.66328 4.67746 4.69740 Beta virt. eigenvalues -- 4.71977 4.73824 4.74338 4.77065 4.78574 Beta virt. eigenvalues -- 4.80129 4.82159 4.84203 4.86475 4.87219 Beta virt. eigenvalues -- 4.91387 4.92269 4.93007 4.94967 4.96666 Beta virt. eigenvalues -- 4.98617 5.00123 5.02839 5.03840 5.05199 Beta virt. eigenvalues -- 5.06048 5.07262 5.07514 5.09077 5.09777 Beta virt. eigenvalues -- 5.12210 5.15176 5.15909 5.18347 5.19127 Beta virt. eigenvalues -- 5.20560 5.22334 5.22535 5.23338 5.25590 Beta virt. eigenvalues -- 5.27817 5.29606 5.30693 5.31321 5.34922 Beta virt. eigenvalues -- 5.37476 5.38132 5.40724 5.43606 5.45535 Beta virt. eigenvalues -- 5.47402 5.49399 5.52146 5.52829 5.58381 Beta virt. eigenvalues -- 5.59614 5.62438 5.65050 5.66040 5.69487 Beta virt. eigenvalues -- 5.72891 5.74723 5.79706 5.82894 5.86152 Beta virt. eigenvalues -- 5.89136 5.91389 5.93831 5.94890 5.95953 Beta virt. eigenvalues -- 5.97612 5.99138 6.01375 6.02316 6.09801 Beta virt. eigenvalues -- 6.12069 6.18664 6.24250 6.26148 6.28932 Beta virt. eigenvalues -- 6.31470 6.33845 6.39250 6.42599 6.45739 Beta virt. eigenvalues -- 6.45989 6.48590 6.49886 6.52061 6.53712 Beta virt. eigenvalues -- 6.54141 6.56542 6.59425 6.62384 6.64642 Beta virt. eigenvalues -- 6.66623 6.67857 6.69780 6.73152 6.75148 Beta virt. eigenvalues -- 6.82558 6.83281 6.85779 6.90810 6.94913 Beta virt. eigenvalues -- 6.96831 6.97600 6.99900 7.03696 7.05118 Beta virt. eigenvalues -- 7.06328 7.06899 7.10580 7.13548 7.18457 Beta virt. eigenvalues -- 7.20583 7.25409 7.27658 7.30653 7.36515 Beta virt. eigenvalues -- 7.42835 7.45269 7.45685 7.51653 7.66295 Beta virt. eigenvalues -- 7.79042 7.83268 7.85063 7.96506 8.26682 Beta virt. eigenvalues -- 8.37760 8.42666 13.69966 15.36178 15.47504 Beta virt. eigenvalues -- 15.67740 17.37210 17.68627 17.80752 18.20332 Beta virt. eigenvalues -- 18.99118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344407 0.341576 -0.007752 0.000571 -0.000216 0.010239 2 C 0.341576 6.466221 0.324045 0.587974 -0.388002 -0.252289 3 H -0.007752 0.324045 0.466270 -0.062060 0.054544 0.002743 4 H 0.000571 0.587974 -0.062060 0.534121 -0.176513 -0.061855 5 C -0.000216 -0.388002 0.054544 -0.176513 6.103870 0.475972 6 H 0.010239 -0.252289 0.002743 -0.061855 0.475972 0.738983 7 C 0.011918 0.066235 -0.082993 0.037199 -0.327109 -0.182970 8 H -0.006952 0.003084 -0.007058 0.003868 -0.109927 -0.039381 9 C -0.001571 -0.051610 -0.003852 0.002701 0.085572 0.023036 10 H 0.000747 -0.002847 -0.004710 0.001219 -0.069052 -0.000175 11 H 0.000515 -0.002358 -0.013054 0.002079 -0.011931 0.007496 12 C 0.002101 0.004693 0.000632 -0.000496 -0.051044 -0.000361 13 H 0.000244 0.000246 0.000297 -0.000158 0.006367 0.000418 14 H -0.000002 0.000303 0.000098 -0.000009 0.001232 0.000597 15 H -0.000098 -0.001476 -0.000606 -0.000020 0.000959 -0.000291 16 O -0.003312 0.041884 0.023674 0.011706 -0.169536 -0.125206 17 O -0.000003 0.002450 -0.005443 -0.004322 -0.063869 -0.006694 18 O 0.001115 -0.000223 0.006626 -0.002983 0.039731 0.031741 19 O -0.000991 0.000561 0.000254 0.000997 -0.008565 -0.040357 20 H -0.000638 -0.001393 -0.001198 0.000850 0.031561 -0.004505 7 8 9 10 11 12 1 H 0.011918 -0.006952 -0.001571 0.000747 0.000515 0.002101 2 C 0.066235 0.003084 -0.051610 -0.002847 -0.002358 0.004693 3 H -0.082993 -0.007058 -0.003852 -0.004710 -0.013054 0.000632 4 H 0.037199 0.003868 0.002701 0.001219 0.002079 -0.000496 5 C -0.327109 -0.109927 0.085572 -0.069052 -0.011931 -0.051044 6 H -0.182970 -0.039381 0.023036 -0.000175 0.007496 -0.000361 7 C 5.761835 0.381840 -0.175307 0.006581 0.001954 0.042704 8 H 0.381840 0.519084 -0.068265 0.009888 -0.006940 -0.004072 9 C -0.175307 -0.068265 5.887958 0.471814 0.335163 -0.092040 10 H 0.006581 0.009888 0.471814 0.453523 -0.020081 -0.035343 11 H 0.001954 -0.006940 0.335163 -0.020081 0.443792 -0.037103 12 C 0.042704 -0.004072 -0.092040 -0.035343 -0.037103 6.011871 13 H -0.009594 -0.012114 0.025789 -0.001345 -0.002722 0.384467 14 H -0.011540 -0.004798 0.007798 -0.008278 0.007453 0.369546 15 H -0.006407 0.000527 -0.031374 0.005648 -0.016720 0.434044 16 O 0.140426 0.019131 0.015332 0.016133 -0.004563 0.003109 17 O 0.011081 -0.003230 -0.008791 0.001459 0.001265 0.001303 18 O -0.191843 -0.016961 0.060824 -0.003138 -0.007341 -0.000210 19 O -0.044489 0.026593 -0.016393 -0.004949 -0.000929 -0.005453 20 H -0.013045 0.005140 -0.000270 -0.000492 0.000797 0.001041 13 14 15 16 17 18 1 H 0.000244 -0.000002 -0.000098 -0.003312 -0.000003 0.001115 2 C 0.000246 0.000303 -0.001476 0.041884 0.002450 -0.000223 3 H 0.000297 0.000098 -0.000606 0.023674 -0.005443 0.006626 4 H -0.000158 -0.000009 -0.000020 0.011706 -0.004322 -0.002983 5 C 0.006367 0.001232 0.000959 -0.169536 -0.063869 0.039731 6 H 0.000418 0.000597 -0.000291 -0.125206 -0.006694 0.031741 7 C -0.009594 -0.011540 -0.006407 0.140426 0.011081 -0.191843 8 H -0.012114 -0.004798 0.000527 0.019131 -0.003230 -0.016961 9 C 0.025789 0.007798 -0.031374 0.015332 -0.008791 0.060824 10 H -0.001345 -0.008278 0.005648 0.016133 0.001459 -0.003138 11 H -0.002722 0.007453 -0.016720 -0.004563 0.001265 -0.007341 12 C 0.384467 0.369546 0.434044 0.003109 0.001303 -0.000210 13 H 0.359823 0.005430 0.004680 -0.000318 0.000094 -0.001974 14 H 0.005430 0.338375 -0.013483 0.000910 -0.000495 -0.006710 15 H 0.004680 -0.013483 0.378355 -0.000120 -0.000027 0.003837 16 O -0.000318 0.000910 -0.000120 8.630246 -0.297313 -0.012914 17 O 0.000094 -0.000495 -0.000027 -0.297313 8.761079 -0.011737 18 O -0.001974 -0.006710 0.003837 -0.012914 -0.011737 8.800346 19 O -0.002256 0.000567 -0.001112 0.005576 -0.003060 -0.242297 20 H -0.000350 -0.000127 0.000316 -0.009838 0.003402 0.028082 19 20 1 H -0.000991 -0.000638 2 C 0.000561 -0.001393 3 H 0.000254 -0.001198 4 H 0.000997 0.000850 5 C -0.008565 0.031561 6 H -0.040357 -0.004505 7 C -0.044489 -0.013045 8 H 0.026593 0.005140 9 C -0.016393 -0.000270 10 H -0.004949 -0.000492 11 H -0.000929 0.000797 12 C -0.005453 0.001041 13 H -0.002256 -0.000350 14 H 0.000567 -0.000127 15 H -0.001112 0.000316 16 O 0.005576 -0.009838 17 O -0.003060 0.003402 18 O -0.242297 0.028082 19 O 8.606866 0.154009 20 H 0.154009 0.552732 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002364 -0.007701 0.004803 -0.009791 0.011759 0.004278 2 C -0.007701 0.061795 -0.022109 0.049963 -0.073572 -0.053955 3 H 0.004803 -0.022109 0.000290 -0.010860 0.023986 0.005472 4 H -0.009791 0.049963 -0.010860 0.054935 -0.075007 -0.030787 5 C 0.011759 -0.073572 0.023986 -0.075007 0.062330 0.032009 6 H 0.004278 -0.053955 0.005472 -0.030787 0.032009 0.098999 7 C -0.003484 0.023134 0.001503 0.002446 0.021510 -0.019847 8 H -0.000809 0.006134 -0.001520 0.002903 -0.008268 -0.010037 9 C 0.000415 -0.001204 0.001871 -0.000600 0.002891 0.004770 10 H 0.000134 -0.001159 0.001011 -0.000809 0.001803 0.001703 11 H -0.000818 0.003542 -0.000479 0.001461 -0.000601 -0.001105 12 C -0.000086 0.000543 -0.000390 0.000492 0.000496 -0.000976 13 H 0.000041 0.000086 0.000013 0.000006 0.000037 0.000084 14 H -0.000016 0.000228 -0.000060 0.000068 0.000565 -0.000006 15 H -0.000018 0.000006 0.000017 -0.000001 0.000293 0.000021 16 O -0.001005 0.024325 -0.004927 0.024321 -0.019883 -0.027097 17 O 0.000059 -0.007508 0.000116 -0.003684 -0.000875 0.011285 18 O -0.000003 -0.000244 -0.000235 0.000183 -0.002574 -0.000519 19 O 0.000018 -0.000272 0.000050 -0.000132 0.000780 0.000687 20 H -0.000052 0.000901 0.000050 0.000156 -0.000159 -0.003776 7 8 9 10 11 12 1 H -0.003484 -0.000809 0.000415 0.000134 -0.000818 -0.000086 2 C 0.023134 0.006134 -0.001204 -0.001159 0.003542 0.000543 3 H 0.001503 -0.001520 0.001871 0.001011 -0.000479 -0.000390 4 H 0.002446 0.002903 -0.000600 -0.000809 0.001461 0.000492 5 C 0.021510 -0.008268 0.002891 0.001803 -0.000601 0.000496 6 H -0.019847 -0.010037 0.004770 0.001703 -0.001105 -0.000976 7 C 0.000342 0.009882 -0.008774 -0.002592 -0.002893 -0.001828 8 H 0.009882 0.008172 -0.004209 -0.001086 0.000910 0.002725 9 C -0.008774 -0.004209 0.004483 -0.000106 0.000132 -0.002714 10 H -0.002592 -0.001086 -0.000106 0.000478 -0.000029 -0.000855 11 H -0.002893 0.000910 0.000132 -0.000029 0.000316 -0.001546 12 C -0.001828 0.002725 -0.002714 -0.000855 -0.001546 0.006673 13 H -0.000206 -0.000929 0.001049 0.000379 0.000082 -0.000659 14 H -0.001475 -0.000778 0.001825 0.000631 0.000274 -0.003106 15 H 0.000446 -0.000029 -0.000624 -0.000211 0.000252 -0.000368 16 O -0.020398 -0.003205 0.005690 0.004204 -0.000301 -0.001584 17 O 0.006890 0.002713 -0.002773 -0.001984 0.000064 0.000906 18 O -0.000531 0.000545 -0.001791 0.000012 0.000043 0.002149 19 O -0.000728 -0.000361 0.000387 0.000082 0.000035 -0.000206 20 H 0.001901 0.000707 -0.000378 -0.000220 -0.000003 0.000073 13 14 15 16 17 18 1 H 0.000041 -0.000016 -0.000018 -0.001005 0.000059 -0.000003 2 C 0.000086 0.000228 0.000006 0.024325 -0.007508 -0.000244 3 H 0.000013 -0.000060 0.000017 -0.004927 0.000116 -0.000235 4 H 0.000006 0.000068 -0.000001 0.024321 -0.003684 0.000183 5 C 0.000037 0.000565 0.000293 -0.019883 -0.000875 -0.002574 6 H 0.000084 -0.000006 0.000021 -0.027097 0.011285 -0.000519 7 C -0.000206 -0.001475 0.000446 -0.020398 0.006890 -0.000531 8 H -0.000929 -0.000778 -0.000029 -0.003205 0.002713 0.000545 9 C 0.001049 0.001825 -0.000624 0.005690 -0.002773 -0.001791 10 H 0.000379 0.000631 -0.000211 0.004204 -0.001984 0.000012 11 H 0.000082 0.000274 0.000252 -0.000301 0.000064 0.000043 12 C -0.000659 -0.003106 -0.000368 -0.001584 0.000906 0.002149 13 H -0.000095 0.000185 0.000525 0.000116 -0.000054 -0.000305 14 H 0.000185 0.001990 0.000170 0.000312 -0.000170 -0.000748 15 H 0.000525 0.000170 -0.000455 -0.000015 0.000001 -0.000004 16 O 0.000116 0.000312 -0.000015 0.472938 -0.159769 0.002998 17 O -0.000054 -0.000170 0.000001 -0.159769 0.847909 -0.000336 18 O -0.000305 -0.000748 -0.000004 0.002998 -0.000336 0.010134 19 O -0.000006 0.000032 -0.000010 0.000217 -0.000730 -0.000058 20 H -0.000006 0.000009 -0.000003 -0.001292 0.000537 -0.000033 19 20 1 H 0.000018 -0.000052 2 C -0.000272 0.000901 3 H 0.000050 0.000050 4 H -0.000132 0.000156 5 C 0.000780 -0.000159 6 H 0.000687 -0.003776 7 C -0.000728 0.001901 8 H -0.000361 0.000707 9 C 0.000387 -0.000378 10 H 0.000082 -0.000220 11 H 0.000035 -0.000003 12 C -0.000206 0.000073 13 H -0.000006 -0.000006 14 H 0.000032 0.000009 15 H -0.000010 -0.000003 16 O 0.000217 -0.001292 17 O -0.000730 0.000537 18 O -0.000058 -0.000033 19 O -0.000618 -0.000777 20 H -0.000777 0.001602 Mulliken charges and spin densities: 1 2 1 H 0.308103 0.000089 2 C -1.139075 0.002931 3 H 0.309543 -0.001398 4 H 0.125131 0.005264 5 C 0.575956 -0.022481 6 H 0.422861 0.011202 7 C 0.583523 0.005298 8 H 0.310542 0.003461 9 C -0.466517 0.000341 10 H 0.183397 0.001388 11 H 0.323226 -0.000664 12 C -1.029391 -0.000259 13 H 0.242975 0.000345 14 H 0.313133 -0.000070 15 H 0.243370 -0.000006 16 O -0.285006 0.295647 17 O -0.377149 0.692596 18 O -0.473972 0.008684 19 O -0.424572 -0.001609 20 H 0.253923 -0.000760 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.396298 0.006887 5 C 0.998817 -0.011279 7 C 0.894066 0.008760 9 C 0.040107 0.001064 12 C -0.229913 0.000010 16 O -0.285006 0.295647 17 O -0.377149 0.692596 18 O -0.473972 0.008684 19 O -0.170649 -0.002368 Electronic spatial extent (au): = 1303.9581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3448 Y= 3.0650 Z= 1.5060 Tot= 3.4324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4517 YY= -55.5110 ZZ= -56.1763 XY= -1.6337 XZ= 3.9888 YZ= 2.0527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9279 YY= -0.1313 ZZ= -0.7966 XY= -1.6337 XZ= 3.9888 YZ= 2.0527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5884 YYY= -4.4910 ZZZ= -1.1130 XYY= 12.0891 XXY= -3.2601 XXZ= 6.3696 XZZ= -0.6199 YZZ= 0.5606 YYZ= -3.8251 XYZ= -0.5741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.0638 YYYY= -560.4688 ZZZZ= -232.2674 XXXY= -0.0304 XXXZ= 8.3524 YYYX= -17.1265 YYYZ= 6.1994 ZZZX= -6.9197 ZZZY= -0.6942 XXYY= -224.7271 XXZZ= -184.6689 YYZZ= -137.2766 XXYZ= -5.8394 YYXZ= 2.6090 ZZXY= -0.4187 N-N= 5.136938025877D+02 E-N=-2.194130176981D+03 KE= 4.950160826925D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.26733 -0.09539 -0.08917 2 C(13) 0.00170 1.90761 0.68068 0.63631 3 H(1) -0.00015 -0.66904 -0.23873 -0.22317 4 H(1) -0.00014 -0.62226 -0.22204 -0.20756 5 C(13) -0.01034 -11.62352 -4.14756 -3.87719 6 H(1) 0.00219 9.80577 3.49894 3.27085 7 C(13) 0.00960 10.79705 3.85265 3.60151 8 H(1) 0.00140 6.26077 2.23400 2.08837 9 C(13) 0.00002 0.02719 0.00970 0.00907 10 H(1) 0.00000 -0.00633 -0.00226 -0.00211 11 H(1) 0.00003 0.12999 0.04638 0.04336 12 C(13) -0.00004 -0.04856 -0.01733 -0.01620 13 H(1) 0.00006 0.27090 0.09666 0.09036 14 H(1) 0.00001 0.05579 0.01991 0.01861 15 H(1) 0.00000 0.01197 0.00427 0.00399 16 O(17) 0.04147 -25.13867 -8.97010 -8.38536 17 O(17) 0.04121 -24.97996 -8.91347 -8.33242 18 O(17) 0.00103 -0.62500 -0.22302 -0.20848 19 O(17) 0.00023 -0.14203 -0.05068 -0.04738 20 H(1) 0.00022 0.97989 0.34965 0.32685 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001639 0.000421 0.001218 2 Atom -0.004933 0.006010 -0.001076 3 Atom -0.002483 0.005766 -0.003282 4 Atom -0.004113 0.003785 0.000328 5 Atom -0.002293 -0.004548 0.006841 6 Atom -0.009765 -0.008157 0.017922 7 Atom 0.023190 -0.011415 -0.011775 8 Atom 0.000854 -0.003547 0.002693 9 Atom 0.005759 -0.003024 -0.002735 10 Atom 0.007943 -0.003807 -0.004135 11 Atom 0.002631 -0.000408 -0.002222 12 Atom 0.002475 -0.001344 -0.001132 13 Atom 0.001720 -0.000983 -0.000737 14 Atom 0.002586 -0.001246 -0.001340 15 Atom 0.001675 -0.000776 -0.000899 16 Atom 1.088290 -0.604262 -0.484028 17 Atom 1.968574 -1.017818 -0.950756 18 Atom 0.027011 -0.020885 -0.006126 19 Atom -0.005021 0.000538 0.004483 20 Atom -0.006663 0.003278 0.003385 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001479 -0.001805 0.003134 2 Atom -0.004989 -0.003170 0.008158 3 Atom -0.004220 -0.001302 0.003390 4 Atom 0.001051 0.000754 0.006305 5 Atom -0.000583 -0.013019 0.007419 6 Atom -0.000850 -0.005171 0.003694 7 Atom 0.011514 -0.014371 -0.002750 8 Atom -0.000464 -0.004129 0.000881 9 Atom -0.002483 -0.001851 0.000671 10 Atom -0.003362 0.002604 -0.000701 11 Atom -0.003142 -0.001150 0.000543 12 Atom -0.000394 -0.000319 0.000172 13 Atom -0.000292 -0.000804 0.000077 14 Atom 0.000425 -0.000117 0.000000 15 Atom -0.000514 0.000084 -0.000016 16 Atom 0.710392 0.748732 0.294026 17 Atom 1.310809 1.347436 0.492844 18 Atom 0.015787 -0.032599 -0.011403 19 Atom 0.002515 -0.001740 -0.001379 20 Atom 0.006531 -0.006292 -0.013167 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.342 -0.479 -0.448 0.8594 -0.1019 0.5010 1 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 0.3822 0.7790 -0.4971 Bcc 0.0048 2.572 0.918 0.858 -0.3396 0.6187 0.7084 Baa -0.0069 -0.921 -0.329 -0.307 0.9352 0.3538 0.0136 2 C(13) Bbb -0.0064 -0.861 -0.307 -0.287 0.1734 -0.4910 0.8537 Bcc 0.0133 1.782 0.636 0.594 -0.3087 0.7961 0.5206 Baa -0.0045 -2.374 -0.847 -0.792 -0.3629 -0.4251 0.8292 3 H(1) Bbb -0.0042 -2.239 -0.799 -0.747 0.8558 0.2001 0.4771 Bcc 0.0086 4.613 1.646 1.539 -0.3687 0.8828 0.2912 Baa -0.0045 -2.394 -0.854 -0.799 0.1515 -0.6113 0.7768 4 H(1) Bbb -0.0042 -2.261 -0.807 -0.754 0.9834 0.0136 -0.1811 Bcc 0.0087 4.655 1.661 1.553 0.1002 0.7913 0.6032 Baa -0.0135 -1.806 -0.644 -0.602 0.6679 -0.4500 0.5928 5 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 0.5271 0.8483 0.0502 Bcc 0.0179 2.406 0.858 0.802 -0.5255 0.2789 0.8038 Baa -0.0107 -5.717 -2.040 -1.907 0.9823 0.0863 0.1662 6 H(1) Bbb -0.0087 -4.622 -1.649 -1.542 -0.0614 0.9869 -0.1491 Bcc 0.0194 10.338 3.689 3.449 -0.1769 0.1362 0.9747 Baa -0.0175 -2.345 -0.837 -0.782 0.4030 -0.3901 0.8279 7 C(13) Bbb -0.0141 -1.890 -0.675 -0.631 -0.0945 0.8821 0.4616 Bcc 0.0316 4.235 1.511 1.413 0.9103 0.2643 -0.3186 Baa -0.0037 -1.961 -0.700 -0.654 -0.0570 0.9833 -0.1730 8 H(1) Bbb -0.0024 -1.296 -0.462 -0.432 0.7820 0.1516 0.6045 Bcc 0.0061 3.256 1.162 1.086 -0.6206 0.1008 0.7776 Baa -0.0037 -0.500 -0.179 -0.167 0.1922 0.9413 -0.2777 9 C(13) Bbb -0.0031 -0.414 -0.148 -0.138 0.2595 0.2242 0.9394 Bcc 0.0068 0.915 0.326 0.305 0.9464 -0.2526 -0.2012 Baa -0.0047 -2.510 -0.895 -0.837 0.1984 0.9457 0.2575 10 H(1) Bbb -0.0047 -2.492 -0.889 -0.831 -0.2500 -0.2052 0.9462 Bcc 0.0094 5.002 1.785 1.669 0.9477 -0.2521 0.1957 Baa -0.0026 -1.369 -0.489 -0.457 0.4453 0.4540 0.7718 11 H(1) Bbb -0.0023 -1.206 -0.431 -0.402 0.3211 0.7236 -0.6109 Bcc 0.0048 2.576 0.919 0.859 0.8358 -0.5199 -0.1764 Baa -0.0015 -0.195 -0.069 -0.065 0.0552 0.9005 -0.4312 12 C(13) Bbb -0.0011 -0.147 -0.052 -0.049 0.1268 0.4221 0.8976 Bcc 0.0025 0.342 0.122 0.114 0.9904 -0.1043 -0.0909 Baa -0.0010 -0.542 -0.193 -0.181 0.1601 0.9680 0.1933 13 H(1) Bbb -0.0010 -0.520 -0.186 -0.173 0.2552 -0.2298 0.9392 Bcc 0.0020 1.062 0.379 0.354 0.9535 -0.1011 -0.2838 Baa -0.0013 -0.718 -0.256 -0.240 0.0531 -0.2239 0.9732 14 H(1) Bbb -0.0013 -0.688 -0.246 -0.230 -0.0993 0.9685 0.2282 Bcc 0.0026 1.406 0.502 0.469 0.9936 0.1087 -0.0292 Baa -0.0009 -0.481 -0.172 -0.160 -0.0420 -0.0468 0.9980 15 H(1) Bbb -0.0009 -0.469 -0.167 -0.157 0.1952 0.9793 0.0541 Bcc 0.0018 0.950 0.339 0.317 0.9799 -0.1970 0.0320 Baa -0.8673 62.760 22.394 20.935 -0.2598 0.9415 -0.2147 16 O(17) Bbb -0.7826 56.631 20.207 18.890 -0.4013 0.0970 0.9108 Bcc 1.6500 -119.391 -42.602 -39.825 0.8783 0.3228 0.3526 Baa -1.5155 109.663 39.130 36.579 -0.4304 0.8590 0.2773 17 O(17) Bbb -1.4697 106.348 37.947 35.474 -0.2026 -0.3913 0.8977 Bcc 2.9852 -216.010 -77.078 -72.053 0.8796 0.3302 0.3425 Baa -0.0275 1.990 0.710 0.664 0.2251 0.6745 0.7031 18 O(17) Bbb -0.0247 1.785 0.637 0.595 -0.5243 0.6921 -0.4961 Bcc 0.0522 -3.775 -1.347 -1.259 0.8212 0.2570 -0.5095 Baa -0.0061 0.443 0.158 0.148 0.9370 -0.3313 0.1107 19 O(17) Bbb 0.0006 -0.044 -0.016 -0.015 0.2568 0.8683 0.4244 Bcc 0.0055 -0.399 -0.142 -0.133 -0.2367 -0.3692 0.8987 Baa -0.0100 -5.331 -1.902 -1.778 -0.6240 0.6833 0.3791 20 H(1) Bbb -0.0096 -5.141 -1.834 -1.715 0.7102 0.2934 0.6400 Bcc 0.0196 10.471 3.736 3.493 0.3261 0.6686 -0.6684 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.4264015 525,2.2957979339,1.6656071656\C,0.9784364244,2.0873064816,0.7495433816 \H,0.5494187903,2.6844577546,-0.0532748283\H,2.0121750922,2.3945937237 ,0.8929586278\C,0.9034494348,0.6102535796,0.4334323694\H,1.5182312206, 0.0365784523,1.1240091478\C,-0.5188057914,0.0330891902,0.4483397993\H, -0.8641823893,0.0972331726,1.4882048874\C,-1.5047240998,0.7415460157,- 0.4703269859\H,-1.1450872633,0.666281115,-1.4978953164\H,-1.5074725651 ,1.8001934593,-0.2094153771\C,-2.9215140088,0.191261319,-0.3606343158\ H,-3.2860979983,0.2572823336,0.6658202418\H,-2.9643619398,-0.852369488 3,-0.6640878677\H,-3.6007152287,0.7601170441,-0.9944977434\O,1.5027461 394,0.4341838774,-0.8785507769\O,2.0001549153,-0.7573036644,-1.0439197 093\O,-0.536576601,-1.3201821978,0.0392711684\O,0.2695543027,-2.093457 6607,0.9158610795\H,1.0930520132,-2.1330224415,0.4083340526\\Version=E M64L-G09RevD.01\State=2-A\HF=-497.8651278\S2=0.75462\S2-1=0.\S2A=0.750 014\RMSD=6.249e-09\RMSF=6.227e-06\Dipole=-0.1330782,1.2072297,0.590346 \Quadrupole=0.7271789,-0.0919657,-0.6352132,-1.1975268,2.959467,1.5344 167\PG=C01 [X(C5H11O4)]\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 3 days 23 hours 26 minutes 52.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 23:35:14 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-p23.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.4264015525,2.2957979339,1.6656071656 C,0,0.9784364244,2.0873064816,0.7495433816 H,0,0.5494187903,2.6844577546,-0.0532748283 H,0,2.0121750922,2.3945937237,0.8929586278 C,0,0.9034494348,0.6102535796,0.4334323694 H,0,1.5182312206,0.0365784523,1.1240091478 C,0,-0.5188057914,0.0330891902,0.4483397993 H,0,-0.8641823893,0.0972331726,1.4882048874 C,0,-1.5047240998,0.7415460157,-0.4703269859 H,0,-1.1450872633,0.666281115,-1.4978953164 H,0,-1.5074725651,1.8001934593,-0.2094153771 C,0,-2.9215140088,0.191261319,-0.3606343158 H,0,-3.2860979983,0.2572823336,0.6658202418 H,0,-2.9643619398,-0.8523694883,-0.6640878677 H,0,-3.6007152287,0.7601170441,-0.9944977434 O,0,1.5027461394,0.4341838774,-0.8785507769 O,0,2.0001549153,-0.7573036644,-1.0439197093 O,0,-0.536576601,-1.3201821978,0.0392711684 O,0,0.2695543027,-2.0934576607,0.9158610795 H,0,1.0930520132,-2.1330224415,0.4083340526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5124 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0881 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.535 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4531 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5225 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4139 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5239 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0913 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3017 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4199 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9681 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3823 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4517 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7225 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4653 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2255 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5192 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7474 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.2766 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.6553 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.6091 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.0291 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2033 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.1877 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.7838 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.6374 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9197 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 109.0317 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.2287 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.8245 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0022 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9923 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.0449 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4429 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3326 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.8839 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.2862 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.44 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8967 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9034 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.3091 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.533 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.6028 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.4589 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -72.4131 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 50.6249 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 172.6556 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 167.6779 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -69.2841 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 52.7467 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 47.1367 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 170.1747 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -67.7946 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -66.1397 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 55.5148 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 175.1456 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 58.0488 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 179.7032 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -60.6659 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 173.7939 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -64.5517 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 55.0792 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 153.4717 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 35.3942 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -81.9611 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 60.4486 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -55.4264 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -176.4919 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -179.9522 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 64.1728 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -56.8928 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -62.6865 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -178.5615 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 60.3729 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 59.9133 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -57.0935 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -174.9608 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 57.4855 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -62.6232 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 177.0455 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.6424 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 59.5337 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -60.7976 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.8227 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.0686 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 56.7373 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -97.3925 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 0.426402 2.295798 1.665607 2 6 0 0.978436 2.087306 0.749543 3 1 0 0.549419 2.684458 -0.053275 4 1 0 2.012175 2.394594 0.892959 5 6 0 0.903449 0.610254 0.433432 6 1 0 1.518231 0.036578 1.124009 7 6 0 -0.518806 0.033089 0.448340 8 1 0 -0.864182 0.097233 1.488205 9 6 0 -1.504724 0.741546 -0.470327 10 1 0 -1.145087 0.666281 -1.497895 11 1 0 -1.507473 1.800193 -0.209415 12 6 0 -2.921514 0.191261 -0.360634 13 1 0 -3.286098 0.257282 0.665820 14 1 0 -2.964362 -0.852369 -0.664088 15 1 0 -3.600715 0.760117 -0.994498 16 8 0 1.502746 0.434184 -0.878551 17 8 0 2.000155 -0.757304 -1.043920 18 8 0 -0.536577 -1.320182 0.039271 19 8 0 0.269554 -2.093458 0.915861 20 1 0 1.093052 -2.133022 0.408334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089672 0.000000 3 H 1.766563 1.088652 0.000000 4 H 1.766755 1.087938 1.766079 0.000000 5 C 2.141702 1.512361 2.159756 2.150420 0.000000 6 H 2.567001 2.153390 3.055464 2.420248 1.088097 7 C 2.737701 2.559740 2.902150 3.490022 1.534976 8 H 2.555536 2.810917 3.326884 3.729023 2.121381 9 C 3.272180 3.076563 2.858031 4.118215 2.575523 10 H 3.890071 3.402888 3.005215 4.321059 2.815967 11 H 2.738832 2.679884 2.244350 3.735835 2.764372 12 C 4.443340 4.476281 4.284609 5.546842 3.928924 13 H 4.351755 4.641363 4.595592 5.717638 4.210808 14 H 5.180320 5.117197 5.022837 6.142726 4.278292 15 H 5.064795 5.076588 4.670396 6.143170 4.727467 16 O 3.331196 2.378740 2.579466 2.690905 1.453085 17 O 4.374890 3.514573 3.864160 3.699473 2.292498 18 O 4.080148 3.796147 4.150312 4.585246 2.440414 19 O 4.455590 4.243697 4.883239 4.814546 2.818619 20 H 4.651839 4.235651 4.869983 4.645316 2.749935 6 7 8 9 10 6 H 0.000000 7 C 2.146174 0.000000 8 H 2.410853 1.097597 0.000000 9 C 3.489577 1.522463 2.159000 0.000000 10 H 3.790010 2.140325 3.052788 1.091284 0.000000 11 H 3.747431 2.129028 2.489139 1.090329 1.754212 12 C 4.683955 2.540170 2.767609 1.523857 2.162105 13 H 4.831172 2.784864 2.562734 2.167633 3.071298 14 H 4.907256 2.828830 3.153548 2.169943 2.512229 15 H 5.587056 3.479729 3.753910 2.160620 2.508450 16 O 2.041709 2.451160 3.364137 3.050573 2.729190 17 O 2.358477 3.032610 3.917437 3.854833 3.482131 18 O 2.690667 1.413859 2.053242 2.334036 2.584415 19 O 2.477816 2.315662 2.532205 3.620335 3.929833 20 H 2.323819 2.700320 3.157678 3.972862 4.059443 11 12 13 14 15 11 H 0.000000 12 C 2.147334 0.000000 13 H 2.511995 1.091279 0.000000 14 H 3.060285 1.087697 1.761674 0.000000 15 H 2.465721 1.089355 1.763089 1.764718 0.000000 16 O 3.372705 4.461090 5.034819 4.653630 5.115173 17 O 4.420480 5.058604 5.647749 4.979933 5.802995 18 O 3.277381 2.851721 3.231227 2.570546 3.845162 19 O 4.425448 4.127021 4.269797 3.807197 5.174103 20 H 4.755474 4.702164 4.995679 4.387798 5.689433 16 17 18 19 20 16 O 0.000000 17 O 1.301693 0.000000 18 O 2.842364 2.815163 0.000000 19 O 3.336113 2.936158 1.419934 0.000000 20 H 2.900771 2.196470 1.858119 0.968141 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 0.421800 2.290052 1.675325 2 6 0 0.979133 2.083380 0.762062 3 1 0 0.555386 2.682851 -0.041826 4 1 0 2.012237 2.389489 0.912405 5 6 0 0.904881 0.607171 0.441861 6 1 0 1.515078 0.031306 1.134677 7 6 0 -0.517889 0.031106 0.446851 8 1 0 -0.869420 0.092961 1.484790 9 6 0 -1.497749 0.742610 -0.475933 10 1 0 -1.132040 0.669593 -1.501519 11 1 0 -1.501228 1.800613 -0.212429 12 6 0 -2.915598 0.193186 -0.376061 13 1 0 -3.286255 0.256967 0.648358 14 1 0 -2.957449 -0.849659 -0.682342 15 1 0 -3.590557 0.764144 -1.012562 16 8 0 1.511865 0.433859 -0.866951 17 8 0 2.009320 -0.757613 -1.032290 18 8 0 -0.534275 -1.321139 0.034342 19 8 0 0.266001 -2.097215 0.913816 20 1 0 1.092484 -2.136185 0.411119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8622822 1.3477642 0.9967933 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 513.7061352265 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 = 513.6938025877 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p23.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 = 0.7546 S= 0.5023 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) = -497.865127808 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0058 = 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 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 0.82529309D+02 **** Warning!!: The largest beta MO coefficient is 0.87059247D+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= 6.39D+01 1.36D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D+01 5.32D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.92D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.50D-03 1.45D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-04 1.20D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-06 8.22D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-08 1.10D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-10 1.03D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-12 8.24D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.67D-14 1.10D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.32D-15 2.46D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-15 3.21D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.93D-15 3.68D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-15 3.85D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-15 2.78D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 82.87 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 -- -19.38311 -19.33361 -19.31732 -19.30711 -10.36504 Alpha occ. eigenvalues -- -10.35709 -10.30388 -10.29775 -10.27812 -1.31841 Alpha occ. eigenvalues -- -1.24119 -1.03164 -0.99684 -0.89244 -0.86229 Alpha occ. eigenvalues -- -0.79338 -0.73654 -0.68609 -0.65109 -0.63003 Alpha occ. eigenvalues -- -0.61787 -0.57931 -0.56328 -0.55693 -0.54445 Alpha occ. eigenvalues -- -0.51489 -0.50789 -0.49610 -0.48705 -0.47265 Alpha occ. eigenvalues -- -0.45165 -0.43401 -0.42548 -0.39136 -0.38690 Alpha occ. eigenvalues -- -0.37548 -0.35354 Alpha virt. eigenvalues -- 0.02656 0.03294 0.03795 0.04276 0.05315 Alpha virt. eigenvalues -- 0.05614 0.05893 0.06196 0.07161 0.07605 Alpha virt. eigenvalues -- 0.08148 0.09871 0.10325 0.10835 0.11181 Alpha virt. eigenvalues -- 0.11579 0.11795 0.12274 0.12472 0.12966 Alpha virt. eigenvalues -- 0.13488 0.13821 0.14675 0.14891 0.14977 Alpha virt. eigenvalues -- 0.15684 0.15879 0.16500 0.16836 0.17220 Alpha virt. eigenvalues -- 0.18252 0.19390 0.20002 0.20511 0.21165 Alpha virt. eigenvalues -- 0.21177 0.21546 0.22201 0.22458 0.23084 Alpha virt. eigenvalues -- 0.23707 0.24111 0.24293 0.24998 0.25269 Alpha virt. eigenvalues -- 0.25771 0.26610 0.27412 0.27937 0.28195 Alpha virt. eigenvalues -- 0.28716 0.29097 0.29251 0.29459 0.30151 Alpha virt. eigenvalues -- 0.30682 0.31969 0.32195 0.32396 0.33115 Alpha virt. eigenvalues -- 0.33811 0.34245 0.34749 0.35214 0.35812 Alpha virt. eigenvalues -- 0.36093 0.36351 0.37309 0.37599 0.38069 Alpha virt. eigenvalues -- 0.38304 0.38749 0.39239 0.40163 0.40647 Alpha virt. eigenvalues -- 0.40939 0.41350 0.42326 0.42453 0.42944 Alpha virt. eigenvalues -- 0.42983 0.43350 0.43795 0.44177 0.44768 Alpha virt. eigenvalues -- 0.44817 0.45968 0.46257 0.46850 0.47249 Alpha virt. eigenvalues -- 0.47843 0.48391 0.49046 0.49567 0.50291 Alpha virt. eigenvalues -- 0.50688 0.51498 0.52255 0.52777 0.52997 Alpha virt. eigenvalues -- 0.53644 0.53741 0.54590 0.54770 0.55014 Alpha virt. eigenvalues -- 0.55329 0.56236 0.57126 0.57528 0.58200 Alpha virt. eigenvalues -- 0.59015 0.59570 0.60783 0.60851 0.61682 Alpha virt. eigenvalues -- 0.62376 0.62702 0.63729 0.64246 0.64599 Alpha virt. eigenvalues -- 0.65996 0.66725 0.67339 0.68167 0.68612 Alpha virt. eigenvalues -- 0.70441 0.70641 0.72038 0.72856 0.72962 Alpha virt. eigenvalues -- 0.74016 0.75702 0.76246 0.76732 0.77088 Alpha virt. eigenvalues -- 0.77350 0.77978 0.78565 0.79535 0.80113 Alpha virt. eigenvalues -- 0.80910 0.81665 0.82014 0.82589 0.83302 Alpha virt. eigenvalues -- 0.83966 0.84805 0.85145 0.85738 0.86320 Alpha virt. eigenvalues -- 0.86564 0.86962 0.87876 0.88616 0.89297 Alpha virt. eigenvalues -- 0.89626 0.89984 0.91219 0.92189 0.92258 Alpha virt. eigenvalues -- 0.92965 0.93348 0.94671 0.95445 0.95672 Alpha virt. eigenvalues -- 0.95982 0.96612 0.97377 0.97818 0.98149 Alpha virt. eigenvalues -- 0.98595 1.00053 1.00323 1.01350 1.01609 Alpha virt. eigenvalues -- 1.01867 1.03090 1.03699 1.04364 1.04652 Alpha virt. eigenvalues -- 1.04874 1.06601 1.07197 1.07976 1.08524 Alpha virt. eigenvalues -- 1.09070 1.09554 1.10199 1.10751 1.11802 Alpha virt. eigenvalues -- 1.12777 1.13296 1.13572 1.14348 1.14556 Alpha virt. eigenvalues -- 1.15099 1.15705 1.17198 1.18478 1.19065 Alpha virt. eigenvalues -- 1.19231 1.19841 1.20416 1.21910 1.21972 Alpha virt. eigenvalues -- 1.23267 1.23860 1.24947 1.25128 1.26791 Alpha virt. eigenvalues -- 1.27026 1.27937 1.28775 1.29492 1.30557 Alpha virt. eigenvalues -- 1.31395 1.31793 1.32487 1.33174 1.34167 Alpha virt. eigenvalues -- 1.35221 1.35931 1.37332 1.37856 1.39014 Alpha virt. eigenvalues -- 1.40044 1.40145 1.40840 1.41668 1.43020 Alpha virt. eigenvalues -- 1.43969 1.44473 1.45855 1.46567 1.47482 Alpha virt. eigenvalues -- 1.48378 1.48850 1.50310 1.51198 1.51423 Alpha virt. eigenvalues -- 1.51828 1.52593 1.53301 1.53491 1.55084 Alpha virt. eigenvalues -- 1.55272 1.56539 1.56852 1.57165 1.58442 Alpha virt. eigenvalues -- 1.58905 1.59641 1.60225 1.60639 1.61370 Alpha virt. eigenvalues -- 1.61792 1.63000 1.63404 1.64272 1.65433 Alpha virt. eigenvalues -- 1.65991 1.66903 1.67426 1.68850 1.69326 Alpha virt. eigenvalues -- 1.70219 1.71264 1.71548 1.72192 1.72695 Alpha virt. eigenvalues -- 1.73386 1.74329 1.75378 1.75587 1.76071 Alpha virt. eigenvalues -- 1.77553 1.78346 1.79343 1.80288 1.81237 Alpha virt. eigenvalues -- 1.82034 1.82360 1.82888 1.83981 1.84375 Alpha virt. eigenvalues -- 1.85892 1.87568 1.88102 1.88599 1.89891 Alpha virt. eigenvalues -- 1.90658 1.91801 1.94117 1.95142 1.95424 Alpha virt. eigenvalues -- 1.97109 1.98338 1.98502 1.99584 2.00129 Alpha virt. eigenvalues -- 2.00834 2.02337 2.03568 2.05182 2.06120 Alpha virt. eigenvalues -- 2.06705 2.08131 2.09359 2.10626 2.11400 Alpha virt. eigenvalues -- 2.12417 2.12841 2.14303 2.14613 2.15722 Alpha virt. eigenvalues -- 2.16196 2.16509 2.18047 2.19085 2.19721 Alpha virt. eigenvalues -- 2.21440 2.22593 2.23486 2.24565 2.25531 Alpha virt. eigenvalues -- 2.27123 2.28141 2.29253 2.30540 2.31159 Alpha virt. eigenvalues -- 2.31712 2.32083 2.34442 2.36614 2.37363 Alpha virt. eigenvalues -- 2.38868 2.39193 2.41324 2.42308 2.42719 Alpha virt. eigenvalues -- 2.43310 2.45181 2.47963 2.49071 2.50909 Alpha virt. eigenvalues -- 2.51393 2.53182 2.54280 2.55453 2.58146 Alpha virt. eigenvalues -- 2.59835 2.61484 2.62056 2.63622 2.65708 Alpha virt. eigenvalues -- 2.66220 2.70284 2.71246 2.73795 2.75101 Alpha virt. eigenvalues -- 2.76823 2.78485 2.80403 2.82407 2.82861 Alpha virt. eigenvalues -- 2.85055 2.86116 2.86853 2.89283 2.91161 Alpha virt. eigenvalues -- 2.94447 2.96331 2.98303 3.00554 3.01634 Alpha virt. eigenvalues -- 3.04519 3.05161 3.07656 3.10965 3.12799 Alpha virt. eigenvalues -- 3.13706 3.15610 3.18092 3.18853 3.19633 Alpha virt. eigenvalues -- 3.22695 3.24474 3.26072 3.26774 3.28417 Alpha virt. eigenvalues -- 3.29556 3.31467 3.33728 3.34296 3.35720 Alpha virt. eigenvalues -- 3.36324 3.39081 3.40455 3.40991 3.44812 Alpha virt. eigenvalues -- 3.46075 3.46863 3.47267 3.48615 3.49094 Alpha virt. eigenvalues -- 3.50057 3.51306 3.53051 3.53684 3.54527 Alpha virt. eigenvalues -- 3.55391 3.57188 3.58754 3.59099 3.60412 Alpha virt. eigenvalues -- 3.61988 3.62128 3.63862 3.65621 3.66766 Alpha virt. eigenvalues -- 3.69767 3.70256 3.71545 3.73512 3.74294 Alpha virt. eigenvalues -- 3.75539 3.76448 3.77464 3.77985 3.80551 Alpha virt. eigenvalues -- 3.81397 3.81865 3.83211 3.84421 3.86257 Alpha virt. eigenvalues -- 3.89158 3.90483 3.91821 3.93460 3.94029 Alpha virt. eigenvalues -- 3.95561 3.97415 3.98592 4.00824 4.01316 Alpha virt. eigenvalues -- 4.03222 4.04455 4.05266 4.06186 4.07532 Alpha virt. eigenvalues -- 4.08193 4.09674 4.10410 4.11192 4.11949 Alpha virt. eigenvalues -- 4.14115 4.15400 4.17291 4.18598 4.19065 Alpha virt. eigenvalues -- 4.19941 4.21206 4.22960 4.24281 4.25948 Alpha virt. eigenvalues -- 4.30139 4.30996 4.33117 4.34562 4.35647 Alpha virt. eigenvalues -- 4.37585 4.38802 4.39925 4.42225 4.43607 Alpha virt. eigenvalues -- 4.45669 4.46390 4.47596 4.48390 4.50126 Alpha virt. eigenvalues -- 4.52095 4.53700 4.55838 4.55990 4.57747 Alpha virt. eigenvalues -- 4.59157 4.60773 4.62039 4.63103 4.64567 Alpha virt. eigenvalues -- 4.65255 4.66124 4.67548 4.69387 4.71458 Alpha virt. eigenvalues -- 4.73618 4.73646 4.76876 4.78489 4.79958 Alpha virt. eigenvalues -- 4.81862 4.83888 4.86351 4.86844 4.91332 Alpha virt. eigenvalues -- 4.92143 4.92856 4.94844 4.96613 4.98467 Alpha virt. eigenvalues -- 4.99967 5.02710 5.03775 5.05018 5.05937 Alpha virt. eigenvalues -- 5.07207 5.07318 5.09000 5.09695 5.12168 Alpha virt. eigenvalues -- 5.15006 5.15806 5.18281 5.19073 5.20532 Alpha virt. eigenvalues -- 5.22149 5.22421 5.23184 5.25530 5.27759 Alpha virt. eigenvalues -- 5.29539 5.30650 5.31259 5.34875 5.37401 Alpha virt. eigenvalues -- 5.38110 5.40657 5.43578 5.45514 5.47345 Alpha virt. eigenvalues -- 5.49337 5.52065 5.52792 5.58337 5.59545 Alpha virt. eigenvalues -- 5.62400 5.64762 5.65962 5.69449 5.72838 Alpha virt. eigenvalues -- 5.74531 5.79610 5.82685 5.85098 5.89074 Alpha virt. eigenvalues -- 5.90756 5.93344 5.94583 5.95012 5.97338 Alpha virt. eigenvalues -- 5.98879 6.01191 6.01788 6.09727 6.11306 Alpha virt. eigenvalues -- 6.18504 6.22474 6.25797 6.26442 6.30287 Alpha virt. eigenvalues -- 6.33365 6.37658 6.39555 6.43928 6.45444 Alpha virt. eigenvalues -- 6.48084 6.49271 6.51525 6.52477 6.53829 Alpha virt. eigenvalues -- 6.56019 6.59223 6.61957 6.63621 6.65444 Alpha virt. eigenvalues -- 6.66940 6.69150 6.71939 6.73879 6.80911 Alpha virt. eigenvalues -- 6.81486 6.83056 6.87209 6.93643 6.95624 Alpha virt. eigenvalues -- 6.97276 6.98429 7.02741 7.03710 7.04730 Alpha virt. eigenvalues -- 7.06385 7.10020 7.12897 7.15675 7.19229 Alpha virt. eigenvalues -- 7.24214 7.26668 7.28511 7.35764 7.41336 Alpha virt. eigenvalues -- 7.44222 7.45307 7.49821 7.66240 7.78970 Alpha virt. eigenvalues -- 7.82867 7.84451 7.95277 8.26655 8.36838 Alpha virt. eigenvalues -- 8.42577 13.67167 15.36110 15.46148 15.67693 Alpha virt. eigenvalues -- 17.37209 17.68636 17.80710 18.20326 18.99108 Beta occ. eigenvalues -- -19.37409 -19.31710 -19.31695 -19.30714 -10.36536 Beta occ. eigenvalues -- -10.35678 -10.30383 -10.29775 -10.27812 -1.29041 Beta occ. eigenvalues -- -1.24057 -1.02846 -0.97268 -0.88667 -0.85249 Beta occ. eigenvalues -- -0.79223 -0.73381 -0.68066 -0.64883 -0.61030 Beta occ. eigenvalues -- -0.60104 -0.57174 -0.56011 -0.54942 -0.51632 Beta occ. eigenvalues -- -0.50805 -0.50453 -0.48865 -0.47996 -0.47007 Beta occ. eigenvalues -- -0.44785 -0.43378 -0.41941 -0.38762 -0.36603 Beta occ. eigenvalues -- -0.35814 Beta virt. eigenvalues -- -0.04206 0.02664 0.03325 0.03794 0.04321 Beta virt. eigenvalues -- 0.05327 0.05629 0.05906 0.06210 0.07167 Beta virt. eigenvalues -- 0.07636 0.08151 0.09921 0.10363 0.10857 Beta virt. eigenvalues -- 0.11182 0.11664 0.11857 0.12313 0.12550 Beta virt. eigenvalues -- 0.13051 0.13613 0.13904 0.14730 0.14956 Beta virt. eigenvalues -- 0.15011 0.15804 0.15898 0.16556 0.16856 Beta virt. eigenvalues -- 0.17376 0.18427 0.19483 0.20049 0.20549 Beta virt. eigenvalues -- 0.21221 0.21359 0.21614 0.22323 0.22628 Beta virt. eigenvalues -- 0.23191 0.23988 0.24225 0.24537 0.25091 Beta virt. eigenvalues -- 0.25440 0.25913 0.26710 0.27500 0.27962 Beta virt. eigenvalues -- 0.28242 0.28871 0.29271 0.29362 0.29549 Beta virt. eigenvalues -- 0.30268 0.30730 0.32006 0.32231 0.32403 Beta virt. eigenvalues -- 0.33145 0.33857 0.34284 0.34791 0.35267 Beta virt. eigenvalues -- 0.35825 0.36122 0.36360 0.37333 0.37627 Beta virt. eigenvalues -- 0.38154 0.38335 0.38801 0.39263 0.40259 Beta virt. eigenvalues -- 0.40700 0.40948 0.41416 0.42352 0.42488 Beta virt. eigenvalues -- 0.42971 0.42998 0.43385 0.43826 0.44182 Beta virt. eigenvalues -- 0.44771 0.44853 0.46029 0.46314 0.46892 Beta virt. eigenvalues -- 0.47268 0.47852 0.48477 0.49062 0.49597 Beta virt. eigenvalues -- 0.50301 0.50720 0.51586 0.52309 0.52816 Beta virt. eigenvalues -- 0.53032 0.53670 0.53750 0.54632 0.54825 Beta virt. eigenvalues -- 0.55037 0.55426 0.56265 0.57166 0.57539 Beta virt. eigenvalues -- 0.58258 0.59075 0.59603 0.60792 0.60904 Beta virt. eigenvalues -- 0.61711 0.62438 0.62713 0.63748 0.64301 Beta virt. eigenvalues -- 0.64843 0.66022 0.66809 0.67462 0.68201 Beta virt. eigenvalues -- 0.68734 0.70513 0.70675 0.72163 0.72926 Beta virt. eigenvalues -- 0.73007 0.74093 0.75781 0.76304 0.76770 Beta virt. eigenvalues -- 0.77219 0.77568 0.78012 0.78826 0.79579 Beta virt. eigenvalues -- 0.80216 0.80967 0.81772 0.82097 0.82794 Beta virt. eigenvalues -- 0.83329 0.84034 0.84868 0.85199 0.85772 Beta virt. eigenvalues -- 0.86403 0.86581 0.87035 0.87991 0.88641 Beta virt. eigenvalues -- 0.89321 0.89663 0.90075 0.91241 0.92257 Beta virt. eigenvalues -- 0.92327 0.93017 0.93376 0.94794 0.95506 Beta virt. eigenvalues -- 0.95758 0.96127 0.96651 0.97493 0.97910 Beta virt. eigenvalues -- 0.98232 0.98678 1.00079 1.00438 1.01464 Beta virt. eigenvalues -- 1.01699 1.01900 1.03198 1.03742 1.04391 Beta virt. eigenvalues -- 1.04676 1.04929 1.06658 1.07406 1.08044 Beta virt. eigenvalues -- 1.08560 1.09096 1.09636 1.10244 1.10800 Beta virt. eigenvalues -- 1.11872 1.12790 1.13341 1.13609 1.14416 Beta virt. eigenvalues -- 1.14561 1.15121 1.15803 1.17340 1.18531 Beta virt. eigenvalues -- 1.19092 1.19299 1.19980 1.20459 1.21983 Beta virt. eigenvalues -- 1.22002 1.23403 1.23927 1.25016 1.25166 Beta virt. eigenvalues -- 1.26915 1.27085 1.28090 1.28825 1.29524 Beta virt. eigenvalues -- 1.30582 1.31453 1.31836 1.32526 1.33203 Beta virt. eigenvalues -- 1.34208 1.35279 1.35982 1.37536 1.37988 Beta virt. eigenvalues -- 1.39101 1.40146 1.40381 1.40926 1.41722 Beta virt. eigenvalues -- 1.43097 1.44038 1.44610 1.45882 1.46599 Beta virt. eigenvalues -- 1.47597 1.48424 1.48938 1.50327 1.51267 Beta virt. eigenvalues -- 1.51673 1.51858 1.52675 1.53332 1.53581 Beta virt. eigenvalues -- 1.55119 1.55379 1.56567 1.56972 1.57230 Beta virt. eigenvalues -- 1.58481 1.58958 1.59680 1.60260 1.60712 Beta virt. eigenvalues -- 1.61391 1.61804 1.63072 1.63484 1.64416 Beta virt. eigenvalues -- 1.65529 1.66042 1.66942 1.67468 1.69003 Beta virt. eigenvalues -- 1.69397 1.70310 1.71297 1.71579 1.72278 Beta virt. eigenvalues -- 1.72778 1.73516 1.74432 1.75447 1.75656 Beta virt. eigenvalues -- 1.76177 1.77615 1.78458 1.79547 1.80368 Beta virt. eigenvalues -- 1.81295 1.82126 1.82460 1.83000 1.84038 Beta virt. eigenvalues -- 1.84415 1.85966 1.87695 1.88135 1.88701 Beta virt. eigenvalues -- 1.89973 1.90718 1.91848 1.94255 1.95199 Beta virt. eigenvalues -- 1.95513 1.97270 1.98385 1.98665 1.99814 Beta virt. eigenvalues -- 2.00422 2.01028 2.02612 2.03666 2.05293 Beta virt. eigenvalues -- 2.06440 2.07193 2.08449 2.09547 2.11274 Beta virt. eigenvalues -- 2.11529 2.12560 2.12970 2.14384 2.14823 Beta virt. eigenvalues -- 2.15899 2.16562 2.16703 2.18226 2.19511 Beta virt. eigenvalues -- 2.20323 2.21595 2.23106 2.24033 2.24699 Beta virt. eigenvalues -- 2.25929 2.27530 2.28461 2.29466 2.30789 Beta virt. eigenvalues -- 2.31424 2.32096 2.32342 2.34644 2.36932 Beta virt. eigenvalues -- 2.37575 2.39055 2.39340 2.41599 2.42571 Beta virt. eigenvalues -- 2.42970 2.43488 2.45450 2.48234 2.49347 Beta virt. eigenvalues -- 2.51183 2.51675 2.53317 2.54556 2.55705 Beta virt. eigenvalues -- 2.58419 2.60081 2.61815 2.62425 2.63879 Beta virt. eigenvalues -- 2.65818 2.66532 2.70548 2.71648 2.73917 Beta virt. eigenvalues -- 2.75284 2.76955 2.78663 2.80580 2.82656 Beta virt. eigenvalues -- 2.83192 2.85453 2.86294 2.87066 2.89564 Beta virt. eigenvalues -- 2.91336 2.94730 2.96522 2.98620 3.00806 Beta virt. eigenvalues -- 3.01862 3.04867 3.05242 3.07798 3.11063 Beta virt. eigenvalues -- 3.13027 3.14169 3.15694 3.18239 3.18926 Beta virt. eigenvalues -- 3.19716 3.23042 3.24895 3.26206 3.26945 Beta virt. eigenvalues -- 3.28548 3.29865 3.31613 3.33784 3.34957 Beta virt. eigenvalues -- 3.35899 3.36664 3.39328 3.40532 3.41108 Beta virt. eigenvalues -- 3.44897 3.46226 3.47113 3.47305 3.48699 Beta virt. eigenvalues -- 3.49166 3.50123 3.51356 3.53146 3.53738 Beta virt. eigenvalues -- 3.54603 3.55499 3.57261 3.58864 3.59232 Beta virt. eigenvalues -- 3.60479 3.62049 3.62188 3.63901 3.65665 Beta virt. eigenvalues -- 3.66841 3.69810 3.70353 3.71653 3.73551 Beta virt. eigenvalues -- 3.74322 3.75588 3.76532 3.77514 3.78012 Beta virt. eigenvalues -- 3.80576 3.81442 3.81916 3.83247 3.84458 Beta virt. eigenvalues -- 3.86308 3.89200 3.90539 3.91844 3.93586 Beta virt. eigenvalues -- 3.94110 3.95622 3.97480 3.98656 4.00911 Beta virt. eigenvalues -- 4.01376 4.03391 4.04685 4.05312 4.06259 Beta virt. eigenvalues -- 4.07580 4.08341 4.09725 4.10528 4.11331 Beta virt. eigenvalues -- 4.12063 4.14248 4.15511 4.17464 4.18648 Beta virt. eigenvalues -- 4.19216 4.20029 4.21291 4.23135 4.24348 Beta virt. eigenvalues -- 4.26075 4.30300 4.31129 4.33698 4.34732 Beta virt. eigenvalues -- 4.35769 4.37760 4.38899 4.40046 4.42462 Beta virt. eigenvalues -- 4.43951 4.45773 4.46607 4.48144 4.49098 Beta virt. eigenvalues -- 4.50387 4.52172 4.53915 4.55941 4.56489 Beta virt. eigenvalues -- 4.57873 4.59547 4.61229 4.62066 4.63180 Beta virt. eigenvalues -- 4.64669 4.65536 4.66328 4.67746 4.69740 Beta virt. eigenvalues -- 4.71977 4.73824 4.74338 4.77065 4.78574 Beta virt. eigenvalues -- 4.80129 4.82159 4.84203 4.86475 4.87219 Beta virt. eigenvalues -- 4.91387 4.92269 4.93007 4.94967 4.96666 Beta virt. eigenvalues -- 4.98617 5.00123 5.02839 5.03840 5.05199 Beta virt. eigenvalues -- 5.06048 5.07262 5.07514 5.09077 5.09777 Beta virt. eigenvalues -- 5.12210 5.15176 5.15909 5.18347 5.19127 Beta virt. eigenvalues -- 5.20560 5.22334 5.22535 5.23338 5.25590 Beta virt. eigenvalues -- 5.27817 5.29606 5.30693 5.31321 5.34922 Beta virt. eigenvalues -- 5.37476 5.38132 5.40724 5.43606 5.45535 Beta virt. eigenvalues -- 5.47402 5.49399 5.52146 5.52829 5.58381 Beta virt. eigenvalues -- 5.59614 5.62438 5.65050 5.66040 5.69487 Beta virt. eigenvalues -- 5.72891 5.74723 5.79706 5.82894 5.86152 Beta virt. eigenvalues -- 5.89136 5.91389 5.93831 5.94890 5.95953 Beta virt. eigenvalues -- 5.97612 5.99138 6.01375 6.02316 6.09801 Beta virt. eigenvalues -- 6.12069 6.18664 6.24250 6.26148 6.28932 Beta virt. eigenvalues -- 6.31470 6.33845 6.39250 6.42599 6.45739 Beta virt. eigenvalues -- 6.45989 6.48590 6.49886 6.52061 6.53712 Beta virt. eigenvalues -- 6.54141 6.56542 6.59425 6.62384 6.64642 Beta virt. eigenvalues -- 6.66623 6.67857 6.69780 6.73152 6.75148 Beta virt. eigenvalues -- 6.82558 6.83281 6.85779 6.90810 6.94913 Beta virt. eigenvalues -- 6.96831 6.97600 6.99900 7.03696 7.05118 Beta virt. eigenvalues -- 7.06328 7.06899 7.10580 7.13548 7.18457 Beta virt. eigenvalues -- 7.20583 7.25409 7.27658 7.30653 7.36515 Beta virt. eigenvalues -- 7.42835 7.45269 7.45685 7.51653 7.66295 Beta virt. eigenvalues -- 7.79042 7.83268 7.85063 7.96506 8.26682 Beta virt. eigenvalues -- 8.37760 8.42666 13.69966 15.36178 15.47504 Beta virt. eigenvalues -- 15.67740 17.37210 17.68627 17.80752 18.20332 Beta virt. eigenvalues -- 18.99118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344407 0.341576 -0.007752 0.000571 -0.000216 0.010239 2 C 0.341576 6.466222 0.324045 0.587974 -0.388002 -0.252289 3 H -0.007752 0.324045 0.466270 -0.062060 0.054544 0.002743 4 H 0.000571 0.587974 -0.062060 0.534121 -0.176513 -0.061855 5 C -0.000216 -0.388002 0.054544 -0.176513 6.103871 0.475972 6 H 0.010239 -0.252289 0.002743 -0.061855 0.475972 0.738983 7 C 0.011918 0.066235 -0.082993 0.037199 -0.327110 -0.182970 8 H -0.006952 0.003084 -0.007058 0.003868 -0.109927 -0.039381 9 C -0.001571 -0.051610 -0.003852 0.002701 0.085572 0.023036 10 H 0.000747 -0.002847 -0.004710 0.001219 -0.069052 -0.000175 11 H 0.000515 -0.002358 -0.013054 0.002079 -0.011931 0.007496 12 C 0.002101 0.004693 0.000632 -0.000496 -0.051043 -0.000361 13 H 0.000244 0.000246 0.000297 -0.000158 0.006367 0.000418 14 H -0.000002 0.000303 0.000098 -0.000009 0.001232 0.000597 15 H -0.000098 -0.001476 -0.000606 -0.000020 0.000959 -0.000291 16 O -0.003312 0.041884 0.023674 0.011706 -0.169536 -0.125206 17 O -0.000003 0.002450 -0.005443 -0.004322 -0.063869 -0.006694 18 O 0.001115 -0.000223 0.006626 -0.002983 0.039731 0.031741 19 O -0.000991 0.000561 0.000254 0.000997 -0.008565 -0.040357 20 H -0.000638 -0.001393 -0.001198 0.000850 0.031561 -0.004505 7 8 9 10 11 12 1 H 0.011918 -0.006952 -0.001571 0.000747 0.000515 0.002101 2 C 0.066235 0.003084 -0.051610 -0.002847 -0.002358 0.004693 3 H -0.082993 -0.007058 -0.003852 -0.004710 -0.013054 0.000632 4 H 0.037199 0.003868 0.002701 0.001219 0.002079 -0.000496 5 C -0.327110 -0.109927 0.085572 -0.069052 -0.011931 -0.051043 6 H -0.182970 -0.039381 0.023036 -0.000175 0.007496 -0.000361 7 C 5.761836 0.381840 -0.175307 0.006581 0.001954 0.042704 8 H 0.381840 0.519084 -0.068265 0.009888 -0.006940 -0.004072 9 C -0.175307 -0.068265 5.887958 0.471814 0.335163 -0.092040 10 H 0.006581 0.009888 0.471814 0.453523 -0.020081 -0.035343 11 H 0.001954 -0.006940 0.335163 -0.020081 0.443792 -0.037103 12 C 0.042704 -0.004072 -0.092040 -0.035343 -0.037103 6.011871 13 H -0.009594 -0.012114 0.025789 -0.001345 -0.002722 0.384467 14 H -0.011540 -0.004798 0.007798 -0.008278 0.007453 0.369546 15 H -0.006407 0.000527 -0.031374 0.005648 -0.016720 0.434044 16 O 0.140426 0.019131 0.015332 0.016133 -0.004563 0.003109 17 O 0.011081 -0.003230 -0.008790 0.001459 0.001265 0.001303 18 O -0.191843 -0.016961 0.060824 -0.003138 -0.007341 -0.000210 19 O -0.044489 0.026593 -0.016393 -0.004949 -0.000929 -0.005453 20 H -0.013045 0.005140 -0.000270 -0.000492 0.000797 0.001041 13 14 15 16 17 18 1 H 0.000244 -0.000002 -0.000098 -0.003312 -0.000003 0.001115 2 C 0.000246 0.000303 -0.001476 0.041884 0.002450 -0.000223 3 H 0.000297 0.000098 -0.000606 0.023674 -0.005443 0.006626 4 H -0.000158 -0.000009 -0.000020 0.011706 -0.004322 -0.002983 5 C 0.006367 0.001232 0.000959 -0.169536 -0.063869 0.039731 6 H 0.000418 0.000597 -0.000291 -0.125206 -0.006694 0.031741 7 C -0.009594 -0.011540 -0.006407 0.140426 0.011081 -0.191843 8 H -0.012114 -0.004798 0.000527 0.019131 -0.003230 -0.016961 9 C 0.025789 0.007798 -0.031374 0.015332 -0.008790 0.060824 10 H -0.001345 -0.008278 0.005648 0.016133 0.001459 -0.003138 11 H -0.002722 0.007453 -0.016720 -0.004563 0.001265 -0.007341 12 C 0.384467 0.369546 0.434044 0.003109 0.001303 -0.000210 13 H 0.359823 0.005430 0.004680 -0.000318 0.000094 -0.001974 14 H 0.005430 0.338375 -0.013483 0.000910 -0.000495 -0.006710 15 H 0.004680 -0.013483 0.378355 -0.000120 -0.000027 0.003837 16 O -0.000318 0.000910 -0.000120 8.630246 -0.297314 -0.012914 17 O 0.000094 -0.000495 -0.000027 -0.297314 8.761079 -0.011737 18 O -0.001974 -0.006710 0.003837 -0.012914 -0.011737 8.800346 19 O -0.002256 0.000567 -0.001112 0.005576 -0.003060 -0.242297 20 H -0.000350 -0.000127 0.000316 -0.009838 0.003402 0.028082 19 20 1 H -0.000991 -0.000638 2 C 0.000561 -0.001393 3 H 0.000254 -0.001198 4 H 0.000997 0.000850 5 C -0.008565 0.031561 6 H -0.040357 -0.004505 7 C -0.044489 -0.013045 8 H 0.026593 0.005140 9 C -0.016393 -0.000270 10 H -0.004949 -0.000492 11 H -0.000929 0.000797 12 C -0.005453 0.001041 13 H -0.002256 -0.000350 14 H 0.000567 -0.000127 15 H -0.001112 0.000316 16 O 0.005576 -0.009838 17 O -0.003060 0.003402 18 O -0.242297 0.028082 19 O 8.606866 0.154009 20 H 0.154009 0.552732 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002364 -0.007701 0.004803 -0.009791 0.011759 0.004278 2 C -0.007701 0.061795 -0.022109 0.049963 -0.073572 -0.053955 3 H 0.004803 -0.022109 0.000290 -0.010860 0.023986 0.005472 4 H -0.009791 0.049963 -0.010860 0.054935 -0.075007 -0.030787 5 C 0.011759 -0.073572 0.023986 -0.075007 0.062330 0.032008 6 H 0.004278 -0.053955 0.005472 -0.030787 0.032008 0.098999 7 C -0.003484 0.023134 0.001502 0.002446 0.021510 -0.019847 8 H -0.000809 0.006134 -0.001520 0.002903 -0.008268 -0.010037 9 C 0.000415 -0.001204 0.001871 -0.000600 0.002891 0.004770 10 H 0.000134 -0.001159 0.001011 -0.000809 0.001803 0.001703 11 H -0.000818 0.003542 -0.000479 0.001461 -0.000601 -0.001105 12 C -0.000086 0.000543 -0.000390 0.000492 0.000496 -0.000976 13 H 0.000041 0.000086 0.000013 0.000006 0.000037 0.000084 14 H -0.000016 0.000228 -0.000060 0.000068 0.000565 -0.000006 15 H -0.000018 0.000006 0.000017 -0.000001 0.000293 0.000021 16 O -0.001005 0.024325 -0.004927 0.024321 -0.019883 -0.027096 17 O 0.000059 -0.007508 0.000116 -0.003684 -0.000875 0.011285 18 O -0.000003 -0.000244 -0.000235 0.000183 -0.002574 -0.000519 19 O 0.000018 -0.000272 0.000050 -0.000132 0.000780 0.000687 20 H -0.000052 0.000901 0.000050 0.000156 -0.000159 -0.003776 7 8 9 10 11 12 1 H -0.003484 -0.000809 0.000415 0.000134 -0.000818 -0.000086 2 C 0.023134 0.006134 -0.001204 -0.001159 0.003542 0.000543 3 H 0.001502 -0.001520 0.001871 0.001011 -0.000479 -0.000390 4 H 0.002446 0.002903 -0.000600 -0.000809 0.001461 0.000492 5 C 0.021510 -0.008268 0.002891 0.001803 -0.000601 0.000496 6 H -0.019847 -0.010037 0.004770 0.001703 -0.001105 -0.000976 7 C 0.000342 0.009882 -0.008774 -0.002592 -0.002893 -0.001828 8 H 0.009882 0.008172 -0.004209 -0.001086 0.000910 0.002725 9 C -0.008774 -0.004209 0.004483 -0.000106 0.000132 -0.002714 10 H -0.002592 -0.001086 -0.000106 0.000478 -0.000029 -0.000855 11 H -0.002893 0.000910 0.000132 -0.000029 0.000316 -0.001546 12 C -0.001828 0.002725 -0.002714 -0.000855 -0.001546 0.006673 13 H -0.000206 -0.000929 0.001049 0.000379 0.000082 -0.000659 14 H -0.001475 -0.000778 0.001825 0.000631 0.000274 -0.003106 15 H 0.000446 -0.000029 -0.000624 -0.000211 0.000252 -0.000368 16 O -0.020398 -0.003205 0.005690 0.004204 -0.000301 -0.001584 17 O 0.006890 0.002713 -0.002773 -0.001984 0.000064 0.000906 18 O -0.000531 0.000545 -0.001791 0.000012 0.000043 0.002149 19 O -0.000728 -0.000361 0.000387 0.000082 0.000035 -0.000206 20 H 0.001901 0.000707 -0.000378 -0.000220 -0.000003 0.000073 13 14 15 16 17 18 1 H 0.000041 -0.000016 -0.000018 -0.001005 0.000059 -0.000003 2 C 0.000086 0.000228 0.000006 0.024325 -0.007508 -0.000244 3 H 0.000013 -0.000060 0.000017 -0.004927 0.000116 -0.000235 4 H 0.000006 0.000068 -0.000001 0.024321 -0.003684 0.000183 5 C 0.000037 0.000565 0.000293 -0.019883 -0.000875 -0.002574 6 H 0.000084 -0.000006 0.000021 -0.027096 0.011285 -0.000519 7 C -0.000206 -0.001475 0.000446 -0.020398 0.006890 -0.000531 8 H -0.000929 -0.000778 -0.000029 -0.003205 0.002713 0.000545 9 C 0.001049 0.001825 -0.000624 0.005690 -0.002773 -0.001791 10 H 0.000379 0.000631 -0.000211 0.004204 -0.001984 0.000012 11 H 0.000082 0.000274 0.000252 -0.000301 0.000064 0.000043 12 C -0.000659 -0.003106 -0.000368 -0.001584 0.000906 0.002149 13 H -0.000095 0.000185 0.000525 0.000116 -0.000054 -0.000305 14 H 0.000185 0.001990 0.000170 0.000312 -0.000170 -0.000748 15 H 0.000525 0.000170 -0.000455 -0.000015 0.000001 -0.000004 16 O 0.000116 0.000312 -0.000015 0.472937 -0.159769 0.002998 17 O -0.000054 -0.000170 0.000001 -0.159769 0.847909 -0.000336 18 O -0.000305 -0.000748 -0.000004 0.002998 -0.000336 0.010134 19 O -0.000006 0.000032 -0.000010 0.000217 -0.000730 -0.000058 20 H -0.000006 0.000009 -0.000003 -0.001292 0.000537 -0.000033 19 20 1 H 0.000018 -0.000052 2 C -0.000272 0.000901 3 H 0.000050 0.000050 4 H -0.000132 0.000156 5 C 0.000780 -0.000159 6 H 0.000687 -0.003776 7 C -0.000728 0.001901 8 H -0.000361 0.000707 9 C 0.000387 -0.000378 10 H 0.000082 -0.000220 11 H 0.000035 -0.000003 12 C -0.000206 0.000073 13 H -0.000006 -0.000006 14 H 0.000032 0.000009 15 H -0.000010 -0.000003 16 O 0.000217 -0.001292 17 O -0.000730 0.000537 18 O -0.000058 -0.000033 19 O -0.000618 -0.000776 20 H -0.000776 0.001602 Mulliken charges and spin densities: 1 2 1 H 0.308103 0.000089 2 C -1.139075 0.002931 3 H 0.309543 -0.001398 4 H 0.125132 0.005264 5 C 0.575955 -0.022481 6 H 0.422861 0.011202 7 C 0.583523 0.005298 8 H 0.310542 0.003461 9 C -0.466517 0.000341 10 H 0.183397 0.001388 11 H 0.323226 -0.000664 12 C -1.029391 -0.000259 13 H 0.242975 0.000345 14 H 0.313133 -0.000070 15 H 0.243370 -0.000006 16 O -0.285006 0.295647 17 O -0.377149 0.692596 18 O -0.473972 0.008684 19 O -0.424572 -0.001609 20 H 0.253923 -0.000760 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.396298 0.006887 5 C 0.998816 -0.011279 7 C 0.894066 0.008760 9 C 0.040107 0.001064 12 C -0.229913 0.000010 16 O -0.285006 0.295647 17 O -0.377149 0.692596 18 O -0.473972 0.008684 19 O -0.170649 -0.002368 APT charges: 1 1 H 0.015706 2 C 0.011480 3 H 0.017616 4 H 0.002196 5 C 0.311588 6 H -0.013901 7 C 0.391698 8 H -0.048779 9 C 0.054485 10 H -0.006443 11 H -0.019556 12 C 0.065957 13 H -0.017679 14 H 0.009263 15 H -0.022746 16 O -0.286377 17 O -0.113998 18 O -0.326555 19 O -0.306778 20 H 0.282826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.046997 5 C 0.297686 7 C 0.342919 9 C 0.028485 12 C 0.034794 16 O -0.286377 17 O -0.113998 18 O -0.326555 19 O -0.023952 Electronic spatial extent (au): = 1303.9581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3448 Y= 3.0650 Z= 1.5060 Tot= 3.4324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4517 YY= -55.5109 ZZ= -56.1763 XY= -1.6337 XZ= 3.9888 YZ= 2.0527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9279 YY= -0.1313 ZZ= -0.7966 XY= -1.6337 XZ= 3.9888 YZ= 2.0527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5884 YYY= -4.4910 ZZZ= -1.1130 XYY= 12.0891 XXY= -3.2601 XXZ= 6.3696 XZZ= -0.6199 YZZ= 0.5606 YYZ= -3.8251 XYZ= -0.5741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.0638 YYYY= -560.4687 ZZZZ= -232.2674 XXXY= -0.0304 XXXZ= 8.3524 YYYX= -17.1265 YYYZ= 6.1994 ZZZX= -6.9197 ZZZY= -0.6942 XXYY= -224.7271 XXZZ= -184.6689 YYZZ= -137.2765 XXYZ= -5.8394 YYXZ= 2.6090 ZZXY= -0.4187 N-N= 5.136938025877D+02 E-N=-2.194130178408D+03 KE= 4.950160827008D+02 Exact polarizability: 88.363 -5.053 86.933 -0.056 1.806 73.318 Approx polarizability: 86.169 -7.028 92.840 -0.787 0.561 84.290 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.26732 -0.09539 -0.08917 2 C(13) 0.00170 1.90762 0.68069 0.63631 3 H(1) -0.00015 -0.66904 -0.23873 -0.22317 4 H(1) -0.00014 -0.62226 -0.22204 -0.20756 5 C(13) -0.01034 -11.62351 -4.14756 -3.87718 6 H(1) 0.00219 9.80575 3.49893 3.27085 7 C(13) 0.00960 10.79704 3.85265 3.60151 8 H(1) 0.00140 6.26077 2.23400 2.08837 9 C(13) 0.00002 0.02719 0.00970 0.00907 10 H(1) 0.00000 -0.00634 -0.00226 -0.00211 11 H(1) 0.00003 0.12998 0.04638 0.04336 12 C(13) -0.00004 -0.04856 -0.01733 -0.01620 13 H(1) 0.00006 0.27090 0.09666 0.09036 14 H(1) 0.00001 0.05579 0.01991 0.01861 15 H(1) 0.00000 0.01197 0.00427 0.00399 16 O(17) 0.04147 -25.13864 -8.97009 -8.38535 17 O(17) 0.04121 -24.97996 -8.91347 -8.33242 18 O(17) 0.00103 -0.62500 -0.22302 -0.20848 19 O(17) 0.00023 -0.14202 -0.05068 -0.04737 20 H(1) 0.00022 0.97988 0.34965 0.32685 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001639 0.000421 0.001218 2 Atom -0.004933 0.006010 -0.001076 3 Atom -0.002483 0.005766 -0.003282 4 Atom -0.004113 0.003785 0.000328 5 Atom -0.002293 -0.004548 0.006841 6 Atom -0.009765 -0.008157 0.017922 7 Atom 0.023190 -0.011415 -0.011775 8 Atom 0.000854 -0.003547 0.002693 9 Atom 0.005759 -0.003024 -0.002735 10 Atom 0.007943 -0.003807 -0.004135 11 Atom 0.002631 -0.000408 -0.002222 12 Atom 0.002475 -0.001344 -0.001132 13 Atom 0.001720 -0.000983 -0.000737 14 Atom 0.002586 -0.001246 -0.001340 15 Atom 0.001675 -0.000776 -0.000899 16 Atom 1.088289 -0.604261 -0.484028 17 Atom 1.968573 -1.017818 -0.950755 18 Atom 0.027011 -0.020885 -0.006126 19 Atom -0.005021 0.000538 0.004483 20 Atom -0.006663 0.003278 0.003385 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001479 -0.001805 0.003134 2 Atom -0.004989 -0.003170 0.008158 3 Atom -0.004220 -0.001302 0.003390 4 Atom 0.001051 0.000754 0.006305 5 Atom -0.000583 -0.013019 0.007419 6 Atom -0.000850 -0.005171 0.003694 7 Atom 0.011514 -0.014371 -0.002750 8 Atom -0.000464 -0.004129 0.000881 9 Atom -0.002483 -0.001851 0.000671 10 Atom -0.003362 0.002604 -0.000701 11 Atom -0.003142 -0.001150 0.000543 12 Atom -0.000394 -0.000319 0.000172 13 Atom -0.000292 -0.000804 0.000077 14 Atom 0.000425 -0.000117 0.000000 15 Atom -0.000514 0.000084 -0.000016 16 Atom 0.710392 0.748731 0.294026 17 Atom 1.310809 1.347436 0.492844 18 Atom 0.015787 -0.032599 -0.011403 19 Atom 0.002515 -0.001740 -0.001379 20 Atom 0.006531 -0.006292 -0.013167 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.342 -0.479 -0.448 0.8594 -0.1019 0.5010 1 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 0.3822 0.7790 -0.4971 Bcc 0.0048 2.572 0.918 0.858 -0.3396 0.6187 0.7084 Baa -0.0069 -0.921 -0.329 -0.307 0.9352 0.3538 0.0136 2 C(13) Bbb -0.0064 -0.861 -0.307 -0.287 0.1734 -0.4910 0.8537 Bcc 0.0133 1.782 0.636 0.594 -0.3087 0.7961 0.5206 Baa -0.0045 -2.374 -0.847 -0.792 -0.3629 -0.4251 0.8292 3 H(1) Bbb -0.0042 -2.239 -0.799 -0.747 0.8558 0.2001 0.4771 Bcc 0.0086 4.613 1.646 1.539 -0.3687 0.8828 0.2912 Baa -0.0045 -2.394 -0.854 -0.799 0.1515 -0.6113 0.7768 4 H(1) Bbb -0.0042 -2.261 -0.807 -0.754 0.9834 0.0136 -0.1811 Bcc 0.0087 4.655 1.661 1.553 0.1002 0.7913 0.6032 Baa -0.0135 -1.806 -0.644 -0.602 0.6679 -0.4500 0.5928 5 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 0.5271 0.8483 0.0502 Bcc 0.0179 2.406 0.858 0.802 -0.5255 0.2789 0.8038 Baa -0.0107 -5.717 -2.040 -1.907 0.9823 0.0863 0.1662 6 H(1) Bbb -0.0087 -4.622 -1.649 -1.542 -0.0614 0.9869 -0.1491 Bcc 0.0194 10.338 3.689 3.449 -0.1769 0.1362 0.9747 Baa -0.0175 -2.345 -0.837 -0.782 0.4030 -0.3901 0.8279 7 C(13) Bbb -0.0141 -1.890 -0.675 -0.631 -0.0945 0.8821 0.4616 Bcc 0.0316 4.235 1.511 1.413 0.9103 0.2643 -0.3186 Baa -0.0037 -1.961 -0.700 -0.654 -0.0570 0.9833 -0.1730 8 H(1) Bbb -0.0024 -1.296 -0.462 -0.432 0.7820 0.1516 0.6045 Bcc 0.0061 3.256 1.162 1.086 -0.6206 0.1008 0.7776 Baa -0.0037 -0.500 -0.179 -0.167 0.1922 0.9413 -0.2777 9 C(13) Bbb -0.0031 -0.414 -0.148 -0.138 0.2595 0.2242 0.9394 Bcc 0.0068 0.915 0.326 0.305 0.9464 -0.2526 -0.2012 Baa -0.0047 -2.510 -0.895 -0.837 0.1984 0.9457 0.2575 10 H(1) Bbb -0.0047 -2.492 -0.889 -0.831 -0.2500 -0.2052 0.9462 Bcc 0.0094 5.002 1.785 1.669 0.9477 -0.2521 0.1957 Baa -0.0026 -1.369 -0.489 -0.457 0.4453 0.4540 0.7718 11 H(1) Bbb -0.0023 -1.206 -0.431 -0.402 0.3211 0.7236 -0.6109 Bcc 0.0048 2.576 0.919 0.859 0.8358 -0.5199 -0.1764 Baa -0.0015 -0.195 -0.069 -0.065 0.0552 0.9005 -0.4312 12 C(13) Bbb -0.0011 -0.147 -0.052 -0.049 0.1268 0.4221 0.8976 Bcc 0.0025 0.342 0.122 0.114 0.9904 -0.1043 -0.0909 Baa -0.0010 -0.542 -0.193 -0.181 0.1601 0.9680 0.1933 13 H(1) Bbb -0.0010 -0.520 -0.186 -0.173 0.2552 -0.2298 0.9392 Bcc 0.0020 1.062 0.379 0.354 0.9535 -0.1011 -0.2838 Baa -0.0013 -0.718 -0.256 -0.240 0.0531 -0.2239 0.9732 14 H(1) Bbb -0.0013 -0.688 -0.246 -0.230 -0.0993 0.9685 0.2282 Bcc 0.0026 1.406 0.502 0.469 0.9936 0.1087 -0.0292 Baa -0.0009 -0.481 -0.172 -0.160 -0.0420 -0.0468 0.9980 15 H(1) Bbb -0.0009 -0.469 -0.167 -0.157 0.1952 0.9793 0.0541 Bcc 0.0018 0.950 0.339 0.317 0.9799 -0.1970 0.0320 Baa -0.8673 62.760 22.394 20.935 -0.2598 0.9415 -0.2147 16 O(17) Bbb -0.7826 56.631 20.207 18.890 -0.4013 0.0970 0.9108 Bcc 1.6500 -119.391 -42.602 -39.825 0.8783 0.3228 0.3526 Baa -1.5155 109.663 39.130 36.580 -0.4304 0.8590 0.2773 17 O(17) Bbb -1.4697 106.348 37.947 35.474 -0.2026 -0.3913 0.8977 Bcc 2.9852 -216.010 -77.078 -72.053 0.8796 0.3302 0.3425 Baa -0.0275 1.990 0.710 0.664 0.2251 0.6745 0.7031 18 O(17) Bbb -0.0247 1.785 0.637 0.595 -0.5243 0.6921 -0.4961 Bcc 0.0522 -3.775 -1.347 -1.259 0.8212 0.2570 -0.5095 Baa -0.0061 0.443 0.158 0.148 0.9370 -0.3312 0.1107 19 O(17) Bbb 0.0006 -0.044 -0.016 -0.015 0.2568 0.8683 0.4244 Bcc 0.0055 -0.399 -0.142 -0.133 -0.2367 -0.3693 0.8987 Baa -0.0100 -5.331 -1.902 -1.778 -0.6240 0.6833 0.3791 20 H(1) Bbb -0.0096 -5.141 -1.834 -1.715 0.7102 0.2934 0.6400 Bcc 0.0196 10.471 3.736 3.493 0.3261 0.6686 -0.6684 --------------------------------------------------------------------------------- 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 --- 0.0004 0.0006 0.0009 4.2739 7.6484 11.7176 Low frequencies --- 75.2372 87.4861 132.8853 Diagonal vibrational polarizability: 7.5955261 30.9558731 6.9814375 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 -- 75.2355 87.4824 132.8729 Red. masses -- 4.7307 2.0473 5.8115 Frc consts -- 0.0158 0.0092 0.0605 IR Inten -- 1.3831 1.0980 3.8438 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.13 -0.24 -0.04 -0.11 0.09 0.34 -0.17 0.20 2 6 -0.09 0.05 -0.14 -0.02 -0.04 0.09 0.11 -0.09 0.04 3 1 0.01 -0.03 -0.26 0.00 0.02 0.12 -0.06 0.02 0.21 4 1 -0.11 0.07 -0.03 -0.03 -0.05 0.14 0.16 -0.14 -0.17 5 6 -0.03 0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.05 -0.09 6 1 -0.06 0.09 0.06 -0.02 -0.06 -0.03 0.04 -0.14 -0.20 7 6 -0.02 -0.02 -0.06 0.00 -0.03 -0.05 -0.02 0.01 -0.01 8 1 0.00 -0.11 -0.05 -0.05 0.03 -0.07 0.03 0.02 0.01 9 6 -0.08 0.00 0.02 0.03 -0.10 -0.15 -0.05 0.02 0.04 10 1 -0.21 -0.09 -0.02 -0.03 -0.39 -0.15 -0.05 0.13 0.03 11 1 0.02 0.01 -0.05 0.19 -0.04 -0.40 -0.10 0.00 0.13 12 6 -0.10 0.10 0.25 -0.03 0.12 0.07 -0.02 -0.06 -0.01 13 1 0.03 0.24 0.29 0.01 0.50 0.06 0.00 -0.26 0.01 14 1 -0.20 0.06 0.37 -0.18 0.02 0.41 0.03 -0.02 -0.18 15 1 -0.15 0.07 0.27 0.02 0.00 -0.09 -0.07 0.01 0.10 16 8 0.07 -0.07 0.03 0.01 0.05 -0.01 -0.13 0.00 -0.16 17 8 0.23 -0.03 0.21 0.00 0.06 -0.06 0.37 0.19 -0.03 18 8 0.03 0.01 -0.15 0.02 -0.05 0.02 -0.06 -0.01 0.02 19 8 -0.03 -0.04 -0.14 0.01 0.00 0.07 -0.21 -0.01 0.16 20 1 0.03 0.05 -0.05 0.00 -0.05 0.07 -0.19 -0.22 0.23 4 5 6 A A A Frequencies -- 165.8731 188.0442 216.1189 Red. masses -- 5.3277 1.7993 1.6397 Frc consts -- 0.0864 0.0375 0.0451 IR Inten -- 5.2124 0.3509 1.7995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 -0.03 0.51 -0.09 0.32 0.09 0.08 0.00 2 6 -0.01 0.06 0.02 0.12 -0.01 0.06 -0.01 0.05 -0.05 3 1 0.04 0.05 -0.01 -0.21 0.08 0.30 -0.12 -0.01 -0.03 4 1 -0.04 0.11 0.12 0.19 -0.04 -0.34 0.00 0.09 -0.19 5 6 0.08 0.06 -0.02 -0.01 0.02 0.00 0.01 0.03 0.02 6 1 0.04 0.06 0.02 -0.07 -0.03 0.01 0.07 0.06 0.00 7 6 0.09 0.02 -0.10 -0.03 0.06 -0.03 0.03 -0.02 0.07 8 1 0.07 -0.05 -0.10 -0.05 0.07 -0.04 0.03 -0.08 0.07 9 6 0.00 -0.02 -0.03 -0.06 -0.02 -0.06 0.05 0.00 0.06 10 1 -0.09 0.01 -0.07 -0.09 -0.09 -0.07 0.10 0.01 0.08 11 1 -0.06 -0.02 -0.03 -0.11 0.01 -0.14 0.03 0.00 0.07 12 6 0.07 -0.18 0.14 -0.03 -0.10 0.03 0.05 0.01 -0.03 13 1 0.23 -0.29 0.21 -0.04 0.07 0.02 -0.21 0.45 -0.15 14 1 0.15 -0.16 0.09 0.06 -0.17 0.24 0.16 -0.13 0.42 15 1 -0.10 -0.22 0.29 -0.07 -0.28 -0.09 0.19 -0.30 -0.45 16 8 0.18 0.11 0.04 0.01 -0.02 0.02 -0.08 0.00 -0.01 17 8 -0.15 -0.02 -0.06 -0.02 -0.04 0.06 -0.01 0.03 0.01 18 8 0.10 0.05 -0.16 -0.01 0.06 -0.03 0.04 0.01 -0.03 19 8 -0.31 -0.05 0.12 0.02 0.07 -0.06 -0.07 -0.10 -0.02 20 1 -0.17 -0.25 0.36 0.02 0.11 -0.07 -0.02 -0.09 0.05 7 8 9 A A A Frequencies -- 224.0902 246.0331 278.0368 Red. masses -- 1.5313 3.3806 2.6236 Frc consts -- 0.0453 0.1206 0.1195 IR Inten -- 0.8851 1.7598 3.1502 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.08 -0.24 0.24 -0.03 0.13 -0.03 -0.20 0.08 2 6 0.05 -0.02 0.01 -0.10 0.04 -0.08 -0.10 -0.07 0.01 3 1 0.45 -0.01 -0.20 -0.51 -0.06 0.06 -0.25 -0.06 0.10 4 1 0.01 -0.12 0.45 -0.09 0.21 -0.51 -0.12 0.04 -0.07 5 6 0.01 -0.02 0.00 0.04 0.01 0.00 0.01 -0.05 -0.05 6 1 -0.02 -0.06 0.00 0.05 0.08 0.06 -0.03 -0.04 -0.01 7 6 -0.01 0.05 0.01 0.02 0.01 0.04 -0.01 -0.04 -0.05 8 1 0.01 0.11 0.02 0.06 0.16 0.04 0.08 -0.09 -0.01 9 6 -0.02 0.01 -0.01 0.04 -0.03 -0.02 -0.09 0.08 0.12 10 1 -0.02 -0.02 0.00 0.06 -0.12 -0.01 -0.10 0.35 0.09 11 1 -0.07 0.02 -0.04 0.04 -0.02 -0.10 -0.14 0.02 0.36 12 6 0.01 -0.10 0.02 0.04 0.00 0.01 -0.08 0.03 -0.03 13 1 -0.07 0.12 -0.03 0.09 -0.06 0.03 -0.32 0.30 -0.14 14 1 0.15 -0.17 0.27 -0.01 0.02 -0.05 0.03 -0.05 0.23 15 1 0.01 -0.32 -0.17 0.02 0.06 0.08 0.04 -0.16 -0.35 16 8 0.04 0.00 0.01 0.18 0.08 0.05 0.17 0.00 0.01 17 8 0.04 0.01 -0.04 0.05 0.04 -0.06 0.04 -0.05 -0.09 18 8 -0.10 0.04 0.06 -0.21 -0.02 0.16 0.01 -0.04 -0.03 19 8 -0.01 0.02 -0.05 -0.04 -0.11 -0.08 0.03 0.11 0.09 20 1 -0.06 0.02 -0.14 -0.13 -0.06 -0.24 0.02 0.03 0.08 10 11 12 A A A Frequencies -- 306.5728 371.5654 435.7308 Red. masses -- 3.1395 3.8779 3.7853 Frc consts -- 0.1738 0.3154 0.4234 IR Inten -- 0.8631 6.7477 5.4425 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.33 -0.14 0.13 0.23 -0.13 0.16 0.09 -0.03 2 6 0.22 0.05 -0.10 -0.01 -0.09 -0.14 0.07 -0.02 -0.05 3 1 0.38 0.01 -0.22 -0.10 -0.35 -0.29 0.19 0.07 -0.04 4 1 0.29 -0.17 -0.14 0.03 -0.08 -0.42 0.15 -0.25 -0.09 5 6 -0.02 0.02 0.05 -0.07 -0.14 0.19 -0.09 0.00 -0.09 6 1 -0.08 0.00 0.09 -0.11 -0.12 0.24 -0.09 -0.01 -0.09 7 6 -0.05 -0.04 0.03 -0.07 -0.03 0.02 -0.04 -0.10 -0.16 8 1 -0.04 -0.09 0.03 -0.23 -0.10 -0.03 -0.04 -0.06 -0.16 9 6 -0.12 -0.09 0.04 0.07 0.04 -0.04 0.04 0.12 -0.03 10 1 -0.11 -0.08 0.04 0.08 0.01 -0.03 -0.01 0.44 -0.07 11 1 -0.08 -0.08 0.04 0.06 0.04 -0.06 0.05 0.04 0.33 12 6 -0.19 0.02 -0.07 0.11 -0.02 0.05 0.13 0.01 0.05 13 1 -0.28 0.01 -0.11 0.23 -0.03 0.10 0.21 0.07 0.08 14 1 -0.29 0.05 -0.15 0.16 -0.03 0.09 0.27 -0.03 0.19 15 1 -0.06 0.15 -0.10 -0.01 -0.09 0.12 -0.01 -0.17 0.04 16 8 0.09 0.09 0.10 -0.07 -0.03 0.19 0.00 0.12 -0.01 17 8 -0.02 0.07 -0.04 0.04 0.07 -0.15 -0.09 0.08 0.16 18 8 0.05 -0.05 0.00 0.00 0.02 -0.09 -0.11 -0.20 0.00 19 8 0.00 -0.08 0.03 0.00 0.15 0.03 0.05 -0.03 0.04 20 1 0.02 -0.09 0.05 -0.04 -0.02 -0.01 0.09 0.21 0.08 13 14 15 A A A Frequencies -- 509.7479 527.4035 575.8538 Red. masses -- 1.3666 2.3286 4.2980 Frc consts -- 0.2092 0.3816 0.8397 IR Inten -- 62.9592 64.7560 2.8007 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.01 0.01 -0.02 -0.03 0.10 0.26 0.17 2 6 -0.01 0.02 0.01 0.01 -0.03 -0.02 0.04 0.31 0.11 3 1 -0.02 0.02 0.01 0.02 -0.04 -0.03 0.12 0.51 0.21 4 1 -0.01 0.02 0.00 0.01 -0.02 -0.02 0.09 0.12 0.17 5 6 -0.02 0.01 0.01 0.05 -0.02 -0.03 -0.08 0.15 0.05 6 1 -0.08 -0.03 0.03 0.10 -0.03 -0.10 -0.06 0.29 0.16 7 6 0.00 0.05 -0.05 0.05 -0.08 0.03 -0.07 -0.12 -0.01 8 1 -0.07 0.10 -0.07 0.14 -0.16 0.06 -0.11 -0.24 -0.02 9 6 -0.04 0.08 -0.05 0.05 -0.12 0.09 0.05 -0.05 0.04 10 1 -0.07 0.19 -0.07 0.08 -0.22 0.10 0.08 0.00 0.05 11 1 -0.07 0.05 0.06 0.09 -0.10 -0.02 0.11 -0.07 0.12 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.06 0.00 0.01 13 1 0.05 0.01 0.03 -0.10 0.01 -0.05 0.07 0.02 0.02 14 1 0.06 -0.01 0.05 -0.11 0.01 -0.06 0.03 0.00 0.03 15 1 -0.09 -0.07 0.03 0.15 0.11 -0.06 0.07 0.01 0.01 16 8 -0.02 -0.02 0.02 0.00 0.06 -0.03 0.00 -0.12 0.00 17 8 0.01 -0.01 -0.01 -0.05 0.03 0.10 0.09 -0.09 -0.15 18 8 0.05 0.00 0.03 -0.07 0.00 -0.07 -0.11 -0.14 -0.07 19 8 0.05 -0.06 0.03 -0.01 0.17 -0.01 -0.01 0.08 0.01 20 1 -0.25 -0.80 -0.40 -0.33 -0.61 -0.44 -0.08 -0.07 -0.09 16 17 18 A A A Frequencies -- 647.0285 772.0539 825.2123 Red. masses -- 3.6486 1.5081 2.2924 Frc consts -- 0.9000 0.5296 0.9198 IR Inten -- 10.3279 0.4800 6.7037 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.05 -0.02 0.03 -0.02 -0.04 0.28 -0.04 2 6 0.04 0.07 0.03 0.01 0.01 0.01 0.02 0.01 0.06 3 1 -0.14 -0.24 -0.11 -0.04 -0.07 -0.03 -0.05 -0.29 -0.14 4 1 -0.07 0.45 0.00 -0.02 0.12 -0.01 -0.01 0.18 -0.09 5 6 0.30 -0.02 0.14 0.05 -0.01 0.03 0.03 -0.02 0.12 6 1 0.37 -0.01 0.10 0.11 -0.02 -0.04 0.17 -0.13 -0.12 7 6 0.17 -0.02 -0.14 -0.04 0.00 0.06 -0.12 -0.05 0.13 8 1 0.11 0.03 -0.16 0.01 -0.16 0.08 -0.29 -0.12 0.08 9 6 -0.04 0.02 -0.08 -0.05 0.13 0.02 0.00 0.00 -0.08 10 1 -0.20 0.29 -0.15 -0.09 -0.44 0.04 0.25 0.26 -0.01 11 1 -0.16 -0.03 0.13 0.19 0.25 -0.49 -0.18 -0.06 0.18 12 6 -0.11 -0.02 -0.01 -0.02 0.03 0.01 -0.02 -0.01 -0.04 13 1 -0.09 0.06 -0.01 -0.17 -0.26 -0.03 0.34 0.17 0.09 14 1 -0.20 -0.03 0.03 0.41 0.04 -0.11 -0.20 -0.06 0.17 15 1 -0.09 0.00 -0.02 -0.15 -0.20 -0.06 -0.21 -0.02 0.16 16 8 -0.13 -0.03 0.05 0.02 0.01 -0.04 0.07 0.05 -0.18 17 8 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.03 0.03 18 8 -0.09 -0.08 -0.01 -0.02 -0.07 -0.05 0.01 0.00 -0.01 19 8 0.00 0.02 0.00 0.03 -0.01 0.03 0.00 0.01 0.00 20 1 0.03 0.16 0.04 0.01 -0.04 0.00 -0.01 -0.02 -0.01 19 20 21 A A A Frequencies -- 887.9022 957.1550 987.4158 Red. masses -- 1.8225 2.0596 2.0902 Frc consts -- 0.8466 1.1117 1.2007 IR Inten -- 2.5498 10.9574 15.4886 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.55 0.02 0.16 0.22 0.09 -0.10 -0.20 -0.06 2 6 -0.04 0.01 0.09 -0.08 -0.01 0.01 0.07 0.02 -0.02 3 1 0.05 -0.27 -0.18 0.18 0.17 0.01 -0.13 -0.05 0.03 4 1 0.03 -0.09 -0.22 0.07 -0.46 -0.09 -0.05 0.35 0.09 5 6 -0.08 -0.02 0.11 -0.05 -0.01 0.03 0.04 -0.01 -0.01 6 1 -0.12 -0.20 -0.01 0.12 0.20 0.05 0.02 -0.07 -0.03 7 6 0.06 0.04 -0.12 0.14 -0.11 0.01 -0.11 -0.12 -0.04 8 1 0.00 0.15 -0.14 0.20 -0.07 0.04 -0.33 0.06 -0.12 9 6 0.00 -0.03 0.06 0.07 0.06 -0.05 -0.03 -0.06 -0.02 10 1 -0.26 -0.09 -0.04 0.10 0.07 -0.04 -0.27 0.06 -0.11 11 1 0.08 -0.02 -0.01 0.27 0.04 0.03 0.34 -0.13 0.25 12 6 0.04 0.00 0.05 -0.14 0.01 -0.03 0.03 0.07 0.03 13 1 -0.31 -0.09 -0.08 0.04 -0.13 0.05 -0.15 -0.20 -0.02 14 1 0.07 0.06 -0.15 0.14 -0.04 0.08 0.42 0.08 -0.09 15 1 0.31 0.10 -0.15 -0.47 -0.27 0.06 -0.02 -0.15 -0.11 16 8 0.02 0.01 -0.10 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 18 8 0.00 0.01 0.03 0.04 0.02 0.08 0.09 0.02 0.12 19 8 -0.01 0.00 -0.01 -0.05 0.05 -0.05 -0.07 0.05 -0.08 20 1 0.01 0.03 0.01 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 22 23 24 A A A Frequencies -- 1031.8850 1044.0732 1070.0810 Red. masses -- 1.6186 3.2132 3.1134 Frc consts -- 1.0154 2.0637 2.1005 IR Inten -- 4.1599 0.7197 6.6509 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.32 0.04 0.04 -0.02 0.02 -0.12 -0.33 -0.08 2 6 -0.03 -0.08 -0.08 -0.02 -0.03 -0.01 0.06 -0.04 -0.04 3 1 0.07 0.24 0.11 0.05 0.05 0.01 -0.16 -0.10 0.04 4 1 0.02 -0.35 0.12 0.02 -0.19 0.01 -0.05 0.24 0.10 5 6 0.03 0.07 0.13 0.00 0.03 0.03 -0.06 0.07 0.06 6 1 0.26 0.42 0.22 0.10 0.14 0.05 -0.23 -0.05 0.10 7 6 -0.01 -0.03 0.02 0.04 0.04 0.05 -0.03 0.16 -0.02 8 1 -0.34 0.00 -0.10 0.18 -0.11 0.11 -0.23 0.17 -0.10 9 6 0.00 0.01 -0.04 -0.16 0.05 -0.01 0.23 0.06 0.04 10 1 -0.22 0.07 -0.12 -0.18 -0.07 -0.01 0.39 0.03 0.09 11 1 -0.04 -0.01 0.03 -0.57 0.12 -0.30 0.22 0.07 0.00 12 6 0.02 -0.02 0.05 0.13 0.00 -0.02 -0.15 -0.10 0.05 13 1 -0.23 -0.03 -0.04 0.19 0.22 -0.02 -0.32 -0.07 -0.01 14 1 -0.02 0.03 -0.11 -0.16 0.01 -0.01 -0.29 -0.07 -0.03 15 1 0.23 0.08 -0.09 0.26 0.23 0.04 -0.01 0.02 -0.01 16 8 0.02 0.01 -0.07 0.00 0.00 -0.01 0.01 0.00 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.03 0.03 -0.03 0.12 -0.20 0.11 0.05 -0.16 0.02 19 8 0.02 -0.02 0.03 -0.11 0.11 -0.13 -0.05 0.05 -0.06 20 1 -0.02 0.00 -0.04 -0.01 -0.10 0.06 0.02 -0.06 0.06 25 26 27 A A A Frequencies -- 1107.2087 1164.1380 1180.1772 Red. masses -- 2.2780 2.2470 2.4175 Frc consts -- 1.6454 1.7941 1.9839 IR Inten -- 7.8497 11.1585 2.0967 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.25 -0.08 0.14 0.24 0.10 -0.12 0.23 -0.08 2 6 0.06 -0.11 -0.01 -0.10 -0.02 0.03 0.02 -0.12 0.11 3 1 -0.14 -0.30 -0.05 0.20 0.06 -0.07 -0.01 -0.57 -0.22 4 1 -0.02 0.09 0.03 0.03 -0.37 -0.13 0.03 0.03 -0.26 5 6 -0.05 0.18 0.11 0.14 0.01 -0.05 -0.01 0.21 -0.13 6 1 -0.25 0.13 0.24 0.20 0.08 -0.05 0.12 0.34 -0.15 7 6 0.06 0.04 -0.07 -0.08 0.18 0.04 -0.01 -0.06 0.08 8 1 0.24 -0.11 0.00 -0.25 0.44 -0.04 0.03 -0.15 0.09 9 6 -0.08 -0.10 0.07 0.00 -0.12 0.02 0.03 0.03 -0.09 10 1 0.07 -0.11 0.13 0.07 0.07 0.04 -0.08 0.17 -0.14 11 1 0.05 -0.10 0.07 0.08 -0.17 0.24 -0.04 0.00 0.03 12 6 0.02 0.09 -0.08 -0.01 0.08 -0.01 -0.01 -0.02 0.06 13 1 0.39 -0.02 0.06 0.05 -0.15 0.03 -0.25 -0.06 -0.03 14 1 0.30 0.01 0.16 0.32 0.05 0.04 -0.02 0.04 -0.12 15 1 -0.35 -0.18 0.08 -0.17 -0.15 -0.03 0.16 0.02 -0.09 16 8 0.00 -0.01 -0.04 -0.01 0.01 0.03 -0.03 0.01 0.07 17 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 -0.05 -0.03 18 8 -0.03 -0.01 -0.01 0.01 -0.10 -0.05 -0.01 0.00 -0.01 19 8 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.04 -0.07 0.08 -0.02 -0.02 -0.03 28 29 30 A A A Frequencies -- 1206.2306 1278.8313 1297.3747 Red. masses -- 2.2821 12.5930 1.4213 Frc consts -- 1.9563 12.1340 1.4095 IR Inten -- 3.0545 9.0717 0.3142 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.14 -0.05 0.00 -0.28 -0.01 0.09 0.00 0.06 2 6 0.04 0.04 -0.03 0.02 0.04 -0.08 -0.04 0.00 -0.01 3 1 -0.13 0.08 0.09 -0.07 0.16 0.07 0.08 0.07 -0.02 4 1 -0.02 0.15 0.13 0.00 -0.01 0.15 0.00 -0.14 -0.01 5 6 -0.11 -0.06 0.03 -0.01 -0.08 0.08 0.09 0.03 0.03 6 1 -0.17 -0.19 -0.02 -0.12 -0.20 0.07 -0.22 -0.18 0.12 7 6 0.12 0.06 0.16 0.03 0.02 -0.02 -0.09 0.02 -0.07 8 1 0.30 0.03 0.22 0.07 -0.11 0.00 0.35 -0.50 0.11 9 6 0.00 -0.08 -0.14 0.00 -0.01 0.00 -0.02 -0.02 -0.07 10 1 -0.16 0.34 -0.23 0.02 0.00 0.01 0.54 0.06 0.12 11 1 -0.25 -0.14 0.15 -0.07 -0.01 -0.01 -0.10 -0.04 0.04 12 6 -0.01 0.08 0.07 0.00 0.01 0.00 -0.01 0.01 0.08 13 1 -0.24 -0.22 -0.01 0.01 -0.03 0.01 -0.18 -0.08 0.01 14 1 0.32 0.12 -0.13 0.04 0.01 0.00 0.11 0.07 -0.14 15 1 0.01 -0.14 -0.16 -0.02 -0.02 -0.01 0.14 -0.02 -0.12 16 8 0.02 -0.01 -0.02 -0.24 0.59 0.06 0.00 -0.01 -0.01 17 8 -0.01 0.02 0.01 0.23 -0.54 -0.06 0.00 0.01 0.00 18 8 -0.03 -0.05 -0.06 -0.01 0.00 0.01 0.01 0.02 0.04 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.03 -0.01 0.06 0.01 0.00 0.02 -0.02 0.02 -0.03 31 32 33 A A A Frequencies -- 1332.1151 1346.2404 1373.7602 Red. masses -- 1.1973 1.1913 1.2855 Frc consts -- 1.2518 1.2721 1.4294 IR Inten -- 1.8547 3.6396 15.3315 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.01 0.04 -0.04 0.11 -0.05 -0.04 -0.04 -0.04 2 6 -0.02 -0.01 -0.01 0.04 -0.02 0.02 0.02 0.00 -0.01 3 1 0.06 0.04 -0.01 -0.05 -0.03 0.05 -0.06 0.03 0.05 4 1 -0.02 0.00 -0.01 -0.02 0.18 0.02 0.00 0.02 0.03 5 6 0.05 0.02 0.01 -0.03 -0.07 0.00 -0.08 -0.01 0.04 6 1 -0.27 -0.10 0.20 0.17 0.50 0.30 0.59 0.05 -0.51 7 6 -0.04 0.02 0.05 -0.04 -0.04 -0.03 0.01 0.08 -0.03 8 1 0.37 0.07 0.20 0.34 0.53 0.08 0.08 -0.26 0.01 9 6 -0.03 0.03 -0.03 -0.04 0.01 -0.02 -0.07 -0.01 -0.02 10 1 -0.33 0.04 -0.14 0.35 -0.04 0.12 0.17 0.02 0.06 11 1 0.65 -0.02 0.20 0.01 -0.01 0.03 0.43 -0.05 0.14 12 6 0.02 -0.06 -0.02 0.00 0.00 0.03 -0.01 -0.03 0.01 13 1 0.06 0.15 -0.02 -0.04 0.00 0.01 0.07 0.09 0.02 14 1 -0.16 -0.06 -0.01 0.04 0.03 -0.06 0.06 -0.01 -0.05 15 1 0.07 0.10 0.06 0.08 0.01 -0.04 0.12 0.09 -0.02 16 8 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 -0.02 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.03 0.04 0.01 -0.05 0.01 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1387.4711 1416.8172 1424.5248 Red. masses -- 1.3554 1.5079 1.2779 Frc consts -- 1.5374 1.7835 1.5279 IR Inten -- 4.8378 13.7174 2.2374 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.20 0.06 0.08 0.14 -0.01 -0.06 -0.26 0.05 2 6 -0.02 0.02 -0.03 0.00 -0.04 -0.02 0.00 0.07 0.02 3 1 -0.02 -0.05 -0.08 -0.04 0.10 0.10 -0.02 -0.21 -0.17 4 1 0.03 -0.20 0.07 -0.05 0.07 0.13 0.09 -0.21 -0.05 5 6 0.01 0.11 0.06 -0.01 0.02 0.05 0.00 -0.02 0.00 6 1 0.01 -0.48 -0.42 0.30 0.03 -0.22 0.00 0.05 0.06 7 6 0.00 -0.10 0.01 -0.13 0.02 -0.05 -0.03 -0.01 0.00 8 1 0.14 0.62 0.03 0.53 0.00 0.18 0.10 0.04 0.04 9 6 -0.03 0.03 -0.01 0.13 -0.02 0.03 0.05 0.00 0.01 10 1 0.20 -0.07 0.08 -0.43 0.01 -0.16 -0.14 0.01 -0.06 11 1 -0.06 0.02 0.00 -0.30 0.00 -0.05 -0.11 0.01 -0.04 12 6 0.01 0.00 0.02 0.00 0.03 -0.02 -0.12 -0.04 0.00 13 1 -0.06 0.02 -0.01 -0.01 -0.15 -0.01 0.43 0.15 0.17 14 1 -0.03 0.02 -0.05 -0.10 -0.02 0.12 0.49 -0.04 -0.04 15 1 0.02 -0.02 0.00 -0.12 -0.09 0.00 0.34 0.31 -0.16 16 8 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 20 1 0.01 0.02 0.01 -0.11 0.12 -0.17 -0.05 0.05 -0.07 37 38 39 A A A Frequencies -- 1427.1031 1444.4331 1488.7046 Red. masses -- 1.2921 1.1395 1.0706 Frc consts -- 1.5505 1.4007 1.3980 IR Inten -- 9.0230 60.0525 2.5445 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.49 -0.08 -0.01 -0.01 0.00 -0.29 0.00 -0.17 2 6 -0.01 -0.12 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 3 1 0.03 0.37 0.30 0.02 0.00 -0.01 -0.06 0.13 0.15 4 1 -0.16 0.35 0.13 0.00 0.00 -0.03 0.08 -0.12 -0.24 5 6 0.01 0.05 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 6 1 -0.11 -0.16 -0.06 -0.07 0.00 0.05 0.00 -0.05 -0.01 7 6 0.03 -0.03 0.01 0.03 0.01 0.02 -0.02 -0.02 0.00 8 1 -0.12 0.06 -0.04 -0.08 0.05 -0.02 0.04 0.06 0.02 9 6 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.02 -0.05 0.04 10 1 0.05 0.02 0.02 0.08 0.06 0.03 0.05 0.58 0.00 11 1 -0.04 0.02 -0.05 0.10 0.00 -0.02 0.19 0.11 -0.54 12 6 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.23 0.11 0.10 -0.05 0.02 -0.02 0.04 -0.18 0.02 14 1 0.29 -0.01 -0.05 -0.02 0.00 -0.01 -0.07 -0.03 0.13 15 1 0.21 0.18 -0.09 -0.02 0.00 0.03 0.08 0.01 -0.07 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.05 -0.03 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 0.00 0.00 20 1 -0.01 0.02 -0.01 -0.43 0.55 -0.67 0.03 -0.03 0.04 40 41 42 A A A Frequencies -- 1494.1571 1503.4322 1511.3298 Red. masses -- 1.0477 1.0429 1.0498 Frc consts -- 1.3781 1.3889 1.4128 IR Inten -- 6.7747 8.2751 4.0999 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.12 0.33 -0.05 -0.03 -0.02 -0.14 -0.30 0.01 2 6 -0.04 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.04 3 1 0.29 -0.19 -0.31 0.05 0.04 0.01 0.57 0.26 -0.08 4 1 -0.15 0.29 0.28 0.01 0.02 -0.09 -0.04 0.35 -0.55 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.03 6 1 0.03 0.06 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.05 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 -0.01 -0.04 0.00 -0.01 0.05 0.03 0.01 9 6 -0.01 -0.02 0.02 -0.01 0.03 0.00 0.01 0.00 -0.01 10 1 0.04 0.29 0.01 -0.03 -0.16 0.01 -0.01 -0.09 -0.01 11 1 0.09 0.06 -0.28 0.03 0.00 0.14 -0.09 -0.02 0.08 12 6 0.00 0.01 0.00 -0.01 0.04 0.02 0.00 0.00 -0.01 13 1 0.04 -0.13 0.03 0.42 -0.32 0.19 -0.06 0.00 -0.03 14 1 -0.06 -0.01 0.08 -0.40 0.07 -0.09 0.08 -0.02 0.07 15 1 0.06 -0.01 -0.07 0.20 -0.34 -0.53 -0.01 0.08 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1513.9512 3010.2965 3054.3173 Red. masses -- 1.0596 1.0832 1.0386 Frc consts -- 1.4310 5.7832 5.7087 IR Inten -- 8.5236 26.1748 26.6946 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 -0.01 0.02 0.00 -0.03 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 -0.07 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.01 -0.04 0.06 -0.01 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 -0.03 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 7 6 0.01 0.00 0.01 0.03 0.00 -0.08 0.00 0.00 0.00 8 1 -0.02 -0.01 0.00 -0.33 0.04 0.94 0.00 0.00 0.00 9 6 -0.02 0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.07 -0.15 0.01 0.03 -0.01 -0.08 0.02 0.00 -0.05 11 1 0.01 -0.02 0.16 0.00 -0.02 -0.01 0.00 -0.02 0.00 12 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.05 0.01 -0.02 13 1 -0.10 -0.54 -0.02 0.00 0.00 0.00 -0.24 0.05 0.69 14 1 0.01 -0.18 0.65 0.00 0.01 0.00 -0.01 -0.41 -0.13 15 1 0.22 0.35 0.04 0.00 0.00 0.00 -0.32 0.28 -0.32 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3066.3674 3068.4958 3109.1014 Red. masses -- 1.0419 1.0544 1.1007 Frc consts -- 5.7720 5.8496 6.2691 IR Inten -- 4.5513 18.5353 7.5670 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.10 0.44 0.17 -0.06 -0.27 -0.03 0.01 0.05 2 6 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 0.00 -0.01 3 1 -0.20 0.27 -0.38 0.11 -0.14 0.20 0.02 -0.03 0.03 4 1 0.44 0.12 0.06 -0.27 -0.07 -0.04 0.06 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.02 0.00 0.04 -0.01 0.00 0.02 -0.02 0.00 0.06 9 6 0.01 0.03 -0.02 0.02 0.04 -0.04 0.02 -0.06 -0.06 10 1 -0.11 0.03 0.33 -0.22 0.06 0.62 -0.18 0.03 0.51 11 1 0.00 -0.34 -0.09 0.01 -0.52 -0.14 0.00 0.67 0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.04 13 1 0.01 0.00 -0.02 0.01 0.00 -0.03 0.09 -0.02 -0.25 14 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.27 -0.07 15 1 -0.03 0.03 -0.03 -0.06 0.05 -0.06 -0.14 0.13 -0.13 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3118.7119 3125.5697 3145.2522 Red. masses -- 1.0872 1.1016 1.1016 Frc consts -- 6.2306 6.3408 6.4209 IR Inten -- 1.1803 35.5565 10.8272 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 -0.06 0.00 0.00 0.01 -0.39 0.15 0.64 2 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.05 0.02 -0.08 3 1 -0.09 0.12 -0.16 0.00 0.00 0.00 0.19 -0.25 0.33 4 1 -0.12 -0.03 -0.01 0.02 0.01 0.00 -0.39 -0.11 -0.07 5 6 -0.05 0.04 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 6 1 0.54 -0.50 0.60 0.04 -0.03 0.04 0.07 -0.06 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 0.02 9 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 -0.11 0.02 0.31 0.00 0.00 0.00 11 1 0.00 0.06 0.01 0.00 0.22 0.05 0.00 -0.02 -0.01 12 6 0.00 0.00 0.01 -0.02 0.02 -0.08 0.00 -0.01 0.00 13 1 0.02 0.00 -0.06 -0.20 0.04 0.54 -0.01 0.00 0.02 14 1 0.00 -0.04 -0.01 0.00 0.08 0.01 0.00 0.06 0.02 15 1 -0.04 0.03 -0.03 0.43 -0.37 0.40 -0.02 0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3149.7240 3152.9701 3739.9661 Red. masses -- 1.1020 1.1022 1.0675 Frc consts -- 6.4416 6.4559 8.7974 IR Inten -- 17.6547 16.4388 64.4546 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 -0.07 0.01 -0.04 0.00 0.00 0.00 3 1 0.05 -0.07 0.10 0.24 -0.34 0.46 0.00 0.00 0.00 4 1 0.21 0.06 0.03 0.66 0.19 0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.04 -0.03 0.04 0.14 -0.13 0.15 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.04 0.01 0.10 0.02 0.00 -0.05 0.00 0.00 0.00 11 1 0.00 0.18 0.04 0.00 -0.11 -0.03 0.00 0.00 0.00 12 6 0.02 -0.08 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 13 1 -0.06 0.00 0.19 0.02 0.00 -0.05 0.00 0.00 0.00 14 1 0.03 0.79 0.24 -0.01 -0.20 -0.06 0.00 0.00 0.00 15 1 -0.24 0.19 -0.24 0.06 -0.05 0.05 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 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 0.05 0.00 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.85 0.05 0.52 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 969.101911339.063001810.54702 X 0.99931 -0.00340 0.03690 Y 0.00231 0.99956 0.02958 Z -0.03698 -0.02948 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08938 0.06468 0.04784 Rotational constants (GHZ): 1.86228 1.34776 0.99679 Zero-point vibrational energy 437846.6 (Joules/Mol) 104.64786 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.25 125.87 191.17 238.65 270.55 (Kelvin) 310.95 322.42 353.99 400.03 441.09 534.60 626.92 733.41 758.82 828.52 930.93 1110.81 1187.29 1277.49 1377.13 1420.67 1484.65 1502.19 1539.61 1593.02 1674.93 1698.01 1735.49 1839.95 1866.63 1916.61 1936.94 1976.53 1996.26 2038.48 2049.57 2053.28 2078.21 2141.91 2149.76 2163.10 2174.46 2178.24 4331.14 4394.48 4411.81 4414.88 4473.30 4487.13 4496.99 4525.31 4531.74 4536.42 5380.97 Zero-point correction= 0.166767 (Hartree/Particle) Thermal correction to Energy= 0.177345 Thermal correction to Enthalpy= 0.178289 Thermal correction to Gibbs Free Energy= 0.130458 Sum of electronic and zero-point Energies= -497.698361 Sum of electronic and thermal Energies= -497.687783 Sum of electronic and thermal Enthalpies= -497.686839 Sum of electronic and thermal Free Energies= -497.734670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.286 37.768 100.670 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.242 Vibrational 109.508 31.807 29.436 Vibration 1 0.599 1.966 4.011 Vibration 2 0.601 1.958 3.716 Vibration 3 0.613 1.920 2.904 Vibration 4 0.624 1.884 2.482 Vibration 5 0.633 1.856 2.247 Vibration 6 0.645 1.816 1.991 Vibration 7 0.649 1.804 1.926 Vibration 8 0.661 1.769 1.759 Vibration 9 0.679 1.714 1.546 Vibration 10 0.697 1.661 1.381 Vibration 11 0.743 1.531 1.073 Vibration 12 0.796 1.392 0.840 Vibration 13 0.865 1.228 0.634 Vibration 14 0.882 1.189 0.593 Vibration 15 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.985923D-60 -60.006157 -138.169282 Total V=0 0.502532D+17 16.701163 38.455850 Vib (Bot) 0.145614D-73 -73.836796 -170.015507 Vib (Bot) 1 0.273928D+01 0.437636 1.007695 Vib (Bot) 2 0.235126D+01 0.371301 0.854952 Vib (Bot) 3 0.153317D+01 0.185591 0.427339 Vib (Bot) 4 0.121656D+01 0.085133 0.196026 Vib (Bot) 5 0.106508D+01 0.027382 0.063050 Vib (Bot) 6 0.916732D+00 -0.037758 -0.086941 Vib (Bot) 7 0.881172D+00 -0.054940 -0.126503 Vib (Bot) 8 0.794756D+00 -0.099766 -0.229721 Vib (Bot) 9 0.692212D+00 -0.159761 -0.367863 Vib (Bot) 10 0.618018D+00 -0.208999 -0.481238 Vib (Bot) 11 0.489454D+00 -0.310288 -0.714464 Vib (Bot) 12 0.398083D+00 -0.400026 -0.921095 Vib (Bot) 13 0.319620D+00 -0.495365 -1.140621 Vib (Bot) 14 0.303971D+00 -0.517168 -1.190823 Vib (Bot) 15 0.265718D+00 -0.575580 -1.325322 Vib (V=0) 0.742205D+03 2.870524 6.609625 Vib (V=0) 1 0.328454D+01 0.516474 1.189226 Vib (V=0) 2 0.290384D+01 0.462972 1.066033 Vib (V=0) 3 0.211264D+01 0.324826 0.747940 Vib (V=0) 4 0.181530D+01 0.258948 0.596251 Vib (V=0) 5 0.167660D+01 0.224430 0.516770 Vib (V=0) 6 0.154422D+01 0.188709 0.434519 Vib (V=0) 7 0.151315D+01 0.179881 0.414190 Vib (V=0) 8 0.143895D+01 0.158047 0.363917 Vib (V=0) 9 0.135391D+01 0.131589 0.302995 Vib (V=0) 10 0.129495D+01 0.112253 0.258472 Vib (V=0) 11 0.119969D+01 0.079069 0.182063 Vib (V=0) 12 0.113912D+01 0.056568 0.130253 Vib (V=0) 13 0.109343D+01 0.038790 0.089318 Vib (V=0) 14 0.108515D+01 0.035489 0.081717 Vib (V=0) 15 0.106622D+01 0.027847 0.064120 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.548702D+06 5.739337 13.215311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001261 0.000003629 -0.000002703 2 6 -0.000002140 0.000007466 0.000005091 3 1 -0.000001058 0.000000750 -0.000003548 4 1 -0.000001718 0.000001761 0.000001653 5 6 -0.000008970 -0.000004418 0.000002589 6 1 -0.000002483 0.000002971 -0.000003067 7 6 0.000012785 -0.000013570 -0.000000407 8 1 -0.000000627 0.000007330 0.000002702 9 6 0.000005317 0.000006877 0.000000525 10 1 0.000000705 -0.000001714 0.000001799 11 1 0.000000222 0.000002430 0.000000824 12 6 0.000000055 -0.000002936 0.000000002 13 1 0.000000439 -0.000001959 0.000000774 14 1 -0.000001931 -0.000003961 -0.000000347 15 1 0.000002952 -0.000000665 -0.000000012 16 8 0.000006172 -0.000002826 -0.000008342 17 8 -0.000002946 0.000012867 -0.000000304 18 8 -0.000009082 0.000014759 -0.000011353 19 8 0.000009757 -0.000022957 0.000009337 20 1 -0.000006187 -0.000005833 0.000004788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022957 RMS 0.000006227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044713 RMS 0.000008797 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 --- 0.00180 0.00208 0.00275 0.00550 0.00855 Eigenvalues --- 0.01752 0.03389 0.03528 0.03842 0.03908 Eigenvalues --- 0.04228 0.04414 0.04540 0.04562 0.04595 Eigenvalues --- 0.05520 0.05942 0.06816 0.07135 0.07341 Eigenvalues --- 0.10871 0.12319 0.12464 0.13097 0.14274 Eigenvalues --- 0.14672 0.16060 0.17145 0.18735 0.19593 Eigenvalues --- 0.19964 0.21261 0.22411 0.25112 0.28358 Eigenvalues --- 0.29164 0.29941 0.31610 0.32078 0.33231 Eigenvalues --- 0.33771 0.33881 0.34253 0.34379 0.34414 Eigenvalues --- 0.34663 0.35028 0.35034 0.35072 0.36678 Eigenvalues --- 0.40173 0.46421 0.50482 0.54654 Angle between quadratic step and forces= 77.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032543 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R2 2.05725 0.00000 0.00000 0.00001 0.00001 2.05727 R3 2.05590 0.00000 0.00000 0.00000 0.00000 2.05590 R4 2.85795 0.00001 0.00000 0.00005 0.00005 2.85800 R5 2.05621 0.00000 0.00000 -0.00001 -0.00001 2.05620 R6 2.90068 0.00000 0.00000 -0.00004 -0.00004 2.90065 R7 2.74593 0.00001 0.00000 0.00002 0.00002 2.74595 R8 2.07416 0.00000 0.00000 0.00001 0.00001 2.07417 R9 2.87704 -0.00001 0.00000 0.00001 0.00001 2.87705 R10 2.67181 0.00001 0.00000 -0.00003 -0.00003 2.67177 R11 2.06223 0.00000 0.00000 0.00000 0.00000 2.06222 R12 2.06042 0.00000 0.00000 0.00000 0.00000 2.06043 R13 2.87967 0.00000 0.00000 0.00000 0.00000 2.87968 R14 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R15 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R16 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R17 2.45984 -0.00001 0.00000 -0.00002 -0.00002 2.45982 R18 2.68329 0.00003 0.00000 0.00007 0.00007 2.68336 R19 1.82952 -0.00001 0.00000 -0.00003 -0.00003 1.82949 A1 1.89163 0.00000 0.00000 -0.00002 -0.00002 1.89161 A2 1.89284 0.00000 0.00000 0.00001 0.00001 1.89285 A3 1.91502 0.00001 0.00000 0.00008 0.00008 1.91510 A4 1.89308 0.00000 0.00000 -0.00001 -0.00001 1.89307 A5 1.94125 0.00000 0.00000 -0.00010 -0.00010 1.94116 A6 1.92892 0.00000 0.00000 0.00003 0.00003 1.92896 A7 1.93291 0.00000 0.00000 0.00007 0.00007 1.93298 A8 1.99450 -0.00001 0.00000 -0.00006 -0.00006 1.99445 A9 1.86149 -0.00001 0.00000 -0.00005 -0.00005 1.86143 A10 1.89559 0.00000 0.00000 0.00003 0.00003 1.89561 A11 1.85056 0.00000 0.00000 0.00000 0.00000 1.85055 A12 1.92341 0.00001 0.00000 0.00001 0.00001 1.92342 A13 1.85333 0.00000 0.00000 -0.00001 -0.00001 1.85332 A14 2.00336 -0.00003 0.00000 -0.00009 -0.00009 2.00327 A15 1.94844 0.00003 0.00000 0.00011 0.00011 1.94855 A16 1.91846 0.00001 0.00000 -0.00004 -0.00004 1.91842 A17 1.90296 0.00000 0.00000 0.00005 0.00005 1.90302 A18 1.83659 -0.00001 0.00000 -0.00002 -0.00002 1.83657 A19 1.89935 0.00000 0.00000 -0.00001 -0.00001 1.89933 A20 1.88499 0.00000 0.00000 0.00000 0.00000 1.88499 A21 1.97209 0.00000 0.00000 0.00000 0.00000 1.97208 A22 1.86829 0.00000 0.00000 0.00001 0.00001 1.86829 A23 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A24 1.90821 0.00000 0.00000 0.00001 0.00001 1.90823 A25 1.93529 0.00000 0.00000 0.00000 0.00000 1.93529 A26 1.94231 0.00000 0.00000 0.00003 0.00003 1.94234 A27 1.92754 0.00000 0.00000 -0.00003 -0.00003 1.92751 A28 1.88315 0.00000 0.00000 -0.00001 -0.00001 1.88314 A29 1.88327 0.00000 0.00000 0.00001 0.00001 1.88328 A30 1.89035 0.00000 0.00000 0.00000 0.00000 1.89035 A31 1.96407 0.00001 0.00000 -0.00002 -0.00002 1.96405 A32 1.91293 0.00004 0.00000 0.00004 0.00004 1.91297 A33 1.75334 0.00001 0.00000 0.00002 0.00002 1.75336 D1 -1.26385 0.00000 0.00000 -0.00076 -0.00076 -1.26460 D2 0.88357 0.00000 0.00000 -0.00070 -0.00070 0.88287 D3 3.01341 0.00000 0.00000 -0.00076 -0.00076 3.01265 D4 2.92653 0.00000 0.00000 -0.00072 -0.00072 2.92581 D5 -1.20924 0.00000 0.00000 -0.00067 -0.00067 -1.20991 D6 0.92060 0.00000 0.00000 -0.00073 -0.00073 0.91988 D7 0.82269 0.00000 0.00000 -0.00067 -0.00067 0.82202 D8 2.97011 0.00000 0.00000 -0.00062 -0.00062 2.96949 D9 -1.18324 0.00000 0.00000 -0.00068 -0.00068 -1.18391 D10 -1.15436 0.00000 0.00000 -0.00003 -0.00003 -1.15439 D11 0.96892 0.00000 0.00000 -0.00014 -0.00014 0.96877 D12 3.05687 -0.00001 0.00000 -0.00015 -0.00015 3.05672 D13 1.01314 0.00001 0.00000 0.00005 0.00005 1.01319 D14 3.13641 0.00000 0.00000 -0.00006 -0.00006 3.13635 D15 -1.05882 -0.00001 0.00000 -0.00007 -0.00007 -1.05889 D16 3.03328 0.00001 0.00000 0.00007 0.00007 3.03334 D17 -1.12664 0.00001 0.00000 -0.00005 -0.00005 -1.12669 D18 0.96131 0.00000 0.00000 -0.00006 -0.00006 0.96126 D19 2.67859 0.00000 0.00000 0.00011 0.00011 2.67870 D20 0.61775 0.00000 0.00000 0.00006 0.00006 0.61780 D21 -1.43049 -0.00001 0.00000 0.00002 0.00002 -1.43047 D22 1.05503 0.00001 0.00000 -0.00002 -0.00002 1.05500 D23 -0.96737 0.00001 0.00000 -0.00003 -0.00003 -0.96740 D24 -3.08037 0.00001 0.00000 -0.00004 -0.00004 -3.08040 D25 -3.14076 0.00000 0.00000 -0.00012 -0.00012 -3.14088 D26 1.12003 0.00000 0.00000 -0.00013 -0.00013 1.11990 D27 -0.99297 0.00000 0.00000 -0.00014 -0.00014 -0.99310 D28 -1.09409 -0.00001 0.00000 -0.00009 -0.00009 -1.09418 D29 -3.11649 -0.00001 0.00000 -0.00009 -0.00009 -3.11658 D30 1.05371 -0.00001 0.00000 -0.00011 -0.00011 1.05360 D31 1.04568 0.00002 0.00000 0.00041 0.00041 1.04609 D32 -0.99647 0.00000 0.00000 0.00032 0.00032 -0.99615 D33 -3.05364 0.00001 0.00000 0.00035 0.00035 -3.05329 D34 1.00331 0.00000 0.00000 -0.00009 -0.00009 1.00322 D35 -1.09298 0.00000 0.00000 -0.00009 -0.00009 -1.09307 D36 3.09003 0.00000 0.00000 -0.00010 -0.00010 3.08993 D37 3.13535 0.00000 0.00000 -0.00011 -0.00011 3.13524 D38 1.03906 0.00000 0.00000 -0.00011 -0.00011 1.03895 D39 -1.06112 0.00000 0.00000 -0.00012 -0.00012 -1.06124 D40 -1.09646 0.00000 0.00000 -0.00009 -0.00009 -1.09656 D41 3.09043 0.00000 0.00000 -0.00010 -0.00010 3.09033 D42 0.99025 0.00000 0.00000 -0.00010 -0.00010 0.99015 D43 -1.69982 -0.00001 0.00000 -0.00038 -0.00038 -1.70020 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.114682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5124 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0881 -DE/DX = 0.0 ! ! R6 R(5,7) 1.535 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4531 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5225 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4139 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5239 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0894 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3017 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4199 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9681 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3823 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4517 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7225 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4653 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2255 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5192 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7474 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2766 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.6553 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6091 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.0291 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2033 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.1877 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.7838 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.6374 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9197 -DE/DX = 0.0 ! ! A17 A(8,7,18) 109.0317 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.2287 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.8245 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0022 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9923 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0449 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4429 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3326 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.8839 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2862 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.44 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8967 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9034 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.3091 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.533 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.6028 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.4589 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -72.4131 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 50.6249 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 172.6556 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 167.6779 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -69.2841 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 52.7467 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 47.1367 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 170.1747 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -67.7946 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -66.1397 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 55.5148 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.1456 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 58.0488 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 179.7032 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.6659 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 173.7939 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -64.5517 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 55.0792 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 153.4717 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 35.3942 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -81.9611 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 60.4486 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -55.4264 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.4919 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -179.9522 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 64.1728 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -56.8928 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -62.6865 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -178.5615 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 60.3729 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 59.9133 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -57.0935 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -174.9608 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 57.4855 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -62.6232 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 177.0455 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.6424 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.5337 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -60.7976 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.8227 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.0686 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 56.7373 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 09:59:15 2017.