Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224556/Gau-126035.inp" -scrdir="/scratch/7224556/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 126047. 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 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r040.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 2.0759 -2.54476 -0.0993 6 2.3416 -1.53359 0.23123 1 2.42906 -1.53381 1.32381 1 3.31496 -1.27749 -0.19567 6 1.28141 -0.53452 -0.22305 1 1.18421 -0.55819 -1.31873 6 -0.08634 -0.7959 0.42016 1 0.00903 -0.75962 1.51242 1 -0.36839 -1.82303 0.15777 6 -1.20062 0.14599 -0.05152 1 -1.04956 0.44191 -1.09522 6 -1.45079 1.36009 0.83006 1 -0.55457 1.98712 0.85139 1 -1.6798 1.04856 1.85581 1 -2.28937 1.94614 0.44246 8 1.6244 0.81054 0.15872 8 2.84437 1.17389 -0.55465 1 2.5234 1.9449 -1.05649 8 -2.42284 -0.69642 -0.06792 8 -3.40924 -0.12853 -0.7386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0933 estimate D2E/DX2 ! ! R4 R(2,5) 1.5259 estimate D2E/DX2 ! ! R5 R(5,6) 1.1002 estimate D2E/DX2 ! ! R6 R(5,7) 1.5339 estimate D2E/DX2 ! ! R7 R(5,16) 1.4396 estimate D2E/DX2 ! ! R8 R(7,8) 1.097 estimate D2E/DX2 ! ! R9 R(7,9) 1.097 estimate D2E/DX2 ! ! R10 R(7,10) 1.5334 estimate D2E/DX2 ! ! R11 R(10,11) 1.0953 estimate D2E/DX2 ! ! R12 R(10,12) 1.5211 estimate D2E/DX2 ! ! R13 R(10,19) 1.4845 estimate D2E/DX2 ! ! R14 R(12,13) 1.094 estimate D2E/DX2 ! ! R15 R(12,14) 1.0962 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4592 estimate D2E/DX2 ! ! R18 R(17,18) 0.9743 estimate D2E/DX2 ! ! R19 R(19,20) 1.3211 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6406 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3032 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2233 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5564 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6298 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.423 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1068 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.5269 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.5451 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5818 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7725 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.0965 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.5338 estimate D2E/DX2 ! ! A14 A(5,7,9) 106.7686 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.4761 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9463 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.4346 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.3441 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.0295 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.5639 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.6622 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.0567 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8524 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9006 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5141 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.4774 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.383 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.408 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.1364 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8818 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.589 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9875 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1117 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.5097 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.0531 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.1139 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.6857 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.1228 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.7102 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.1137 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.3235 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.4905 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.8482 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -57.6139 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -177.503 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -179.2939 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 65.244 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -54.6452 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -63.7301 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -179.1922 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 60.9186 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 64.3885 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -56.5871 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -173.3947 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 32.3998 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -95.2334 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 145.0097 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 156.5703 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 28.9371 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -90.8198 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -86.6064 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 145.7604 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 26.0034 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.4417 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.8967 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.3791 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -65.1779 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 175.4837 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 55.0013 estimate D2E/DX2 ! ! D37 D(19,10,12,13) 179.852 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 60.5136 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -59.9688 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -165.443 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -48.4981 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 70.4289 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 120.1725 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 2.075904 -2.544762 -0.099303 2 6 0 2.341598 -1.533591 0.231231 3 1 0 2.429057 -1.533813 1.323808 4 1 0 3.314964 -1.277490 -0.195671 5 6 0 1.281415 -0.534520 -0.223053 6 1 0 1.184208 -0.558190 -1.318729 7 6 0 -0.086342 -0.795899 0.420163 8 1 0 0.009030 -0.759622 1.512417 9 1 0 -0.368387 -1.823026 0.157766 10 6 0 -1.200619 0.145990 -0.051516 11 1 0 -1.049561 0.441907 -1.095216 12 6 0 -1.450790 1.360092 0.830055 13 1 0 -0.554571 1.987119 0.851386 14 1 0 -1.679799 1.048564 1.855808 15 1 0 -2.289366 1.946135 0.442459 16 8 0 1.624402 0.810540 0.158724 17 8 0 2.844369 1.173889 -0.554649 18 1 0 2.523400 1.944898 -1.056495 19 8 0 -2.422842 -0.696416 -0.067919 20 8 0 -3.409235 -0.128532 -0.738595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096500 0.000000 3 H 1.781005 1.096072 0.000000 4 H 1.774975 1.093286 1.777456 0.000000 5 C 2.165087 1.525944 2.169896 2.165196 0.000000 6 H 2.495714 2.166411 3.079690 2.513717 1.100234 7 C 2.829077 2.544558 2.772783 3.489995 1.533886 8 H 3.171172 2.771523 2.547837 3.756987 2.163675 9 H 2.561551 2.726387 3.044502 3.740268 2.127702 10 C 4.240051 3.930425 4.229397 4.736831 2.579343 11 H 4.436278 4.142706 4.675033 4.776462 2.673486 12 C 5.343142 4.807723 4.865356 5.542686 3.487626 13 H 5.325519 4.600846 4.639200 5.169845 3.299080 14 H 5.553355 5.047614 4.882048 5.879350 3.949254 15 H 6.286274 5.796459 5.928771 6.496729 4.398526 16 O 3.395362 2.452464 2.738774 2.709883 1.439646 17 O 3.824427 2.863710 3.321556 2.521822 2.339111 18 H 4.612322 3.713647 4.216180 3.428028 2.895629 19 O 4.863752 4.846673 5.116548 5.768569 3.711037 20 O 6.027737 5.998903 6.349329 6.843225 4.736328 6 7 8 9 10 6 H 0.000000 7 C 2.166691 0.000000 8 H 3.071971 1.097010 0.000000 9 H 2.488051 1.096992 1.763052 0.000000 10 C 2.790896 1.533378 2.174689 2.147890 0.000000 11 H 2.457616 2.180901 3.060071 2.676543 1.095306 12 C 3.903882 2.584188 2.662683 3.428675 1.521117 13 H 3.769794 2.854887 2.880832 3.877238 2.149969 14 H 4.567481 2.828821 2.497919 3.584575 2.163825 15 H 4.630242 3.517465 3.707904 4.240022 2.160996 16 O 2.061567 2.361280 2.628178 3.302556 2.909737 17 O 2.517946 3.663249 4.006292 4.450937 4.203766 18 H 2.850904 4.062418 4.498421 4.902460 4.256098 19 O 3.820267 2.389007 2.900941 2.353926 1.484502 20 O 4.649826 3.581859 4.141240 3.594653 2.329254 11 12 13 14 15 11 H 0.000000 12 C 2.170419 0.000000 13 H 2.534158 1.093996 0.000000 14 H 3.077950 1.096204 1.776482 0.000000 15 H 2.482793 1.094023 1.782811 1.781786 0.000000 16 O 2.976295 3.195231 2.571389 3.722163 4.085053 17 O 3.998837 4.516688 3.767104 5.127778 5.286381 18 H 3.876407 4.437934 3.621560 5.191513 5.040792 19 O 2.058402 2.445499 3.396604 2.701443 2.694694 20 O 2.453699 2.917563 3.892702 3.332781 2.636899 16 17 18 19 20 16 O 0.000000 17 O 1.459193 0.000000 18 H 1.889900 0.974333 0.000000 19 O 4.324635 5.610567 5.693780 0.000000 20 O 5.198513 6.390438 6.292562 1.321087 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 -2.075904 2.544762 -0.099303 2 6 0 -2.341598 1.533591 0.231231 3 1 0 -2.429057 1.533813 1.323808 4 1 0 -3.314964 1.277490 -0.195671 5 6 0 -1.281415 0.534520 -0.223053 6 1 0 -1.184208 0.558190 -1.318729 7 6 0 0.086342 0.795899 0.420163 8 1 0 -0.009030 0.759622 1.512417 9 1 0 0.368387 1.823026 0.157766 10 6 0 1.200619 -0.145990 -0.051516 11 1 0 1.049561 -0.441907 -1.095216 12 6 0 1.450790 -1.360092 0.830055 13 1 0 0.554571 -1.987119 0.851386 14 1 0 1.679799 -1.048564 1.855808 15 1 0 2.289366 -1.946135 0.442459 16 8 0 -1.624402 -0.810540 0.158724 17 8 0 -2.844369 -1.173889 -0.554649 18 1 0 -2.523400 -1.944898 -1.056495 19 8 0 2.422842 0.696416 -0.067919 20 8 0 3.409235 0.128532 -0.738595 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0123667 0.7691045 0.6754374 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 485.1202092766 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 = 485.1088029853 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.67D-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) = -497.862276316 A.U. after 19 cycles NFock= 19 Conv=0.64D-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 -- -19.36970 -19.32500 -19.32286 -19.32204 -10.36391 Alpha occ. eigenvalues -- -10.36142 -10.31001 -10.28858 -10.28643 -1.29025 Alpha occ. eigenvalues -- -1.23064 -1.03336 -0.98819 -0.88748 -0.85361 Alpha occ. eigenvalues -- -0.80277 -0.71357 -0.69433 -0.62951 -0.61610 Alpha occ. eigenvalues -- -0.59675 -0.58757 -0.58570 -0.54115 -0.52602 Alpha occ. eigenvalues -- -0.51294 -0.49647 -0.49094 -0.48375 -0.47277 Alpha occ. eigenvalues -- -0.45601 -0.44100 -0.43246 -0.40732 -0.36889 Alpha occ. eigenvalues -- -0.36704 -0.36383 Alpha virt. eigenvalues -- 0.02681 0.03381 0.03750 0.04188 0.05238 Alpha virt. eigenvalues -- 0.05555 0.05682 0.06271 0.07162 0.07760 Alpha virt. eigenvalues -- 0.07906 0.08387 0.09879 0.10286 0.11266 Alpha virt. eigenvalues -- 0.11615 0.11812 0.12302 0.12930 0.13196 Alpha virt. eigenvalues -- 0.13633 0.14302 0.14532 0.14616 0.15059 Alpha virt. eigenvalues -- 0.15153 0.16011 0.16279 0.16588 0.17295 Alpha virt. eigenvalues -- 0.17748 0.18402 0.18765 0.19343 0.19958 Alpha virt. eigenvalues -- 0.20646 0.21383 0.22101 0.22308 0.22810 Alpha virt. eigenvalues -- 0.23252 0.23773 0.24180 0.24931 0.25366 Alpha virt. eigenvalues -- 0.25564 0.25967 0.26528 0.26896 0.27680 Alpha virt. eigenvalues -- 0.28237 0.28485 0.28877 0.29768 0.30600 Alpha virt. eigenvalues -- 0.30681 0.31430 0.31995 0.32519 0.33038 Alpha virt. eigenvalues -- 0.33672 0.33854 0.34208 0.35161 0.35415 Alpha virt. eigenvalues -- 0.36089 0.36362 0.36859 0.37134 0.37687 Alpha virt. eigenvalues -- 0.37923 0.38246 0.38342 0.39570 0.40316 Alpha virt. eigenvalues -- 0.40413 0.41008 0.41138 0.42018 0.42598 Alpha virt. eigenvalues -- 0.42865 0.43188 0.43528 0.43699 0.43946 Alpha virt. eigenvalues -- 0.44462 0.44798 0.45475 0.46319 0.46577 Alpha virt. eigenvalues -- 0.47348 0.47424 0.48295 0.48807 0.49695 Alpha virt. eigenvalues -- 0.49841 0.50741 0.51394 0.51893 0.52295 Alpha virt. eigenvalues -- 0.53260 0.53560 0.53847 0.54013 0.55015 Alpha virt. eigenvalues -- 0.56211 0.56482 0.57153 0.57644 0.58487 Alpha virt. eigenvalues -- 0.58705 0.59480 0.60076 0.60442 0.61619 Alpha virt. eigenvalues -- 0.62581 0.62702 0.63446 0.63817 0.64801 Alpha virt. eigenvalues -- 0.65776 0.66736 0.67507 0.68460 0.68959 Alpha virt. eigenvalues -- 0.70559 0.70873 0.71575 0.72631 0.73293 Alpha virt. eigenvalues -- 0.73718 0.74125 0.74651 0.74869 0.76152 Alpha virt. eigenvalues -- 0.76380 0.77137 0.77579 0.79199 0.79372 Alpha virt. eigenvalues -- 0.79865 0.80660 0.81258 0.81609 0.82303 Alpha virt. eigenvalues -- 0.82787 0.83229 0.83457 0.84395 0.84776 Alpha virt. eigenvalues -- 0.85345 0.85743 0.86817 0.87324 0.88263 Alpha virt. eigenvalues -- 0.88801 0.89104 0.89763 0.90291 0.91298 Alpha virt. eigenvalues -- 0.91859 0.92257 0.92774 0.93284 0.93828 Alpha virt. eigenvalues -- 0.94826 0.95128 0.96198 0.96465 0.97070 Alpha virt. eigenvalues -- 0.97429 0.97807 0.98633 0.99698 1.00022 Alpha virt. eigenvalues -- 1.00566 1.01065 1.01532 1.02265 1.02912 Alpha virt. eigenvalues -- 1.03091 1.03229 1.04776 1.05797 1.06757 Alpha virt. eigenvalues -- 1.07435 1.07491 1.08822 1.09710 1.10422 Alpha virt. eigenvalues -- 1.10793 1.11164 1.12255 1.13023 1.13350 Alpha virt. eigenvalues -- 1.14215 1.14779 1.15712 1.16944 1.17216 Alpha virt. eigenvalues -- 1.18194 1.18443 1.19507 1.19677 1.20098 Alpha virt. eigenvalues -- 1.21333 1.23061 1.23865 1.23944 1.24331 Alpha virt. eigenvalues -- 1.25492 1.26566 1.26996 1.28049 1.28623 Alpha virt. eigenvalues -- 1.28978 1.29361 1.32258 1.33186 1.33971 Alpha virt. eigenvalues -- 1.34131 1.34912 1.35660 1.36681 1.37787 Alpha virt. eigenvalues -- 1.37954 1.38877 1.39811 1.41283 1.42032 Alpha virt. eigenvalues -- 1.42874 1.43145 1.43523 1.45430 1.45864 Alpha virt. eigenvalues -- 1.46200 1.46680 1.47704 1.48374 1.48946 Alpha virt. eigenvalues -- 1.50126 1.50676 1.51753 1.52408 1.52905 Alpha virt. eigenvalues -- 1.53690 1.54373 1.54782 1.56130 1.56507 Alpha virt. eigenvalues -- 1.57145 1.57247 1.58494 1.59463 1.60102 Alpha virt. eigenvalues -- 1.60571 1.61060 1.61520 1.62960 1.63560 Alpha virt. eigenvalues -- 1.64377 1.65094 1.65472 1.66109 1.67546 Alpha virt. eigenvalues -- 1.67677 1.68435 1.68752 1.70087 1.70230 Alpha virt. eigenvalues -- 1.71196 1.72238 1.73081 1.73550 1.75095 Alpha virt. eigenvalues -- 1.75384 1.75721 1.76395 1.77592 1.78264 Alpha virt. eigenvalues -- 1.79936 1.80687 1.81577 1.82840 1.83245 Alpha virt. eigenvalues -- 1.83823 1.85557 1.87055 1.88190 1.88517 Alpha virt. eigenvalues -- 1.89185 1.90819 1.91299 1.91725 1.92504 Alpha virt. eigenvalues -- 1.94164 1.94934 1.96852 1.97765 1.98251 Alpha virt. eigenvalues -- 2.00776 2.00955 2.03050 2.03473 2.04055 Alpha virt. eigenvalues -- 2.06506 2.06848 2.07335 2.07961 2.08292 Alpha virt. eigenvalues -- 2.09046 2.10252 2.11124 2.12347 2.12566 Alpha virt. eigenvalues -- 2.14079 2.14298 2.15771 2.16477 2.17418 Alpha virt. eigenvalues -- 2.17996 2.19813 2.20633 2.21392 2.22517 Alpha virt. eigenvalues -- 2.24043 2.24734 2.26908 2.26980 2.28999 Alpha virt. eigenvalues -- 2.29898 2.30824 2.31258 2.32546 2.34373 Alpha virt. eigenvalues -- 2.35441 2.36329 2.38226 2.39449 2.40409 Alpha virt. eigenvalues -- 2.41379 2.42103 2.44225 2.44606 2.47323 Alpha virt. eigenvalues -- 2.48016 2.48539 2.50603 2.52944 2.54239 Alpha virt. eigenvalues -- 2.54421 2.56703 2.57904 2.60392 2.61349 Alpha virt. eigenvalues -- 2.63558 2.66579 2.67698 2.67954 2.68532 Alpha virt. eigenvalues -- 2.70604 2.73312 2.74831 2.75246 2.77464 Alpha virt. eigenvalues -- 2.79548 2.82313 2.84083 2.85470 2.87600 Alpha virt. eigenvalues -- 2.88633 2.89721 2.92917 2.93183 2.96129 Alpha virt. eigenvalues -- 2.97566 2.99667 3.01675 3.03468 3.05018 Alpha virt. eigenvalues -- 3.09107 3.11070 3.12794 3.17990 3.18652 Alpha virt. eigenvalues -- 3.20878 3.21908 3.22751 3.25281 3.26124 Alpha virt. eigenvalues -- 3.27253 3.29330 3.29892 3.31994 3.32964 Alpha virt. eigenvalues -- 3.33842 3.34968 3.35798 3.38811 3.42008 Alpha virt. eigenvalues -- 3.42397 3.44289 3.45237 3.46353 3.47852 Alpha virt. eigenvalues -- 3.49530 3.49905 3.50572 3.52150 3.53622 Alpha virt. eigenvalues -- 3.54354 3.55368 3.56303 3.56926 3.59051 Alpha virt. eigenvalues -- 3.60206 3.61744 3.63114 3.64218 3.65207 Alpha virt. eigenvalues -- 3.66998 3.68224 3.69766 3.71036 3.72589 Alpha virt. eigenvalues -- 3.73133 3.73459 3.74972 3.75477 3.77365 Alpha virt. eigenvalues -- 3.78484 3.80272 3.81733 3.83121 3.83900 Alpha virt. eigenvalues -- 3.86528 3.87542 3.89677 3.91636 3.91925 Alpha virt. eigenvalues -- 3.93665 3.94441 3.96223 3.96625 3.99966 Alpha virt. eigenvalues -- 4.01226 4.01767 4.02632 4.04013 4.04608 Alpha virt. eigenvalues -- 4.06149 4.07265 4.07771 4.09239 4.09400 Alpha virt. eigenvalues -- 4.11566 4.11661 4.13105 4.14876 4.15411 Alpha virt. eigenvalues -- 4.16542 4.19657 4.21031 4.22409 4.25941 Alpha virt. eigenvalues -- 4.26904 4.27557 4.27992 4.29991 4.33654 Alpha virt. eigenvalues -- 4.34160 4.35267 4.36387 4.38028 4.38879 Alpha virt. eigenvalues -- 4.42354 4.42753 4.44995 4.45698 4.46800 Alpha virt. eigenvalues -- 4.50290 4.51421 4.53323 4.53892 4.55087 Alpha virt. eigenvalues -- 4.57674 4.57809 4.58620 4.60414 4.62003 Alpha virt. eigenvalues -- 4.62425 4.64232 4.65249 4.66480 4.68597 Alpha virt. eigenvalues -- 4.69477 4.70711 4.73508 4.74840 4.77238 Alpha virt. eigenvalues -- 4.77793 4.79938 4.82376 4.83304 4.84647 Alpha virt. eigenvalues -- 4.88233 4.88420 4.90592 4.91487 4.95250 Alpha virt. eigenvalues -- 4.96564 4.98684 4.99396 5.00633 5.02490 Alpha virt. eigenvalues -- 5.03015 5.04584 5.06582 5.08449 5.09602 Alpha virt. eigenvalues -- 5.11324 5.11874 5.12878 5.15282 5.16566 Alpha virt. eigenvalues -- 5.17859 5.19997 5.20284 5.22101 5.23377 Alpha virt. eigenvalues -- 5.25312 5.27711 5.28741 5.29962 5.32777 Alpha virt. eigenvalues -- 5.35675 5.37870 5.40517 5.41237 5.44403 Alpha virt. eigenvalues -- 5.46157 5.49284 5.52330 5.52448 5.55165 Alpha virt. eigenvalues -- 5.60908 5.62477 5.63929 5.64631 5.68450 Alpha virt. eigenvalues -- 5.73025 5.77664 5.81134 5.83743 5.85423 Alpha virt. eigenvalues -- 5.88059 5.90748 5.92027 5.93551 5.94928 Alpha virt. eigenvalues -- 5.95269 5.97808 6.02729 6.05111 6.08297 Alpha virt. eigenvalues -- 6.11753 6.19245 6.21229 6.24308 6.25711 Alpha virt. eigenvalues -- 6.27789 6.29904 6.36069 6.38054 6.41344 Alpha virt. eigenvalues -- 6.42393 6.44285 6.47678 6.49054 6.53403 Alpha virt. eigenvalues -- 6.55816 6.56837 6.57520 6.59066 6.61809 Alpha virt. eigenvalues -- 6.65182 6.68031 6.68144 6.70451 6.74700 Alpha virt. eigenvalues -- 6.77281 6.78329 6.80973 6.84858 6.88600 Alpha virt. eigenvalues -- 6.88893 6.92316 6.92546 6.94536 7.00490 Alpha virt. eigenvalues -- 7.01414 7.07011 7.09524 7.11390 7.14203 Alpha virt. eigenvalues -- 7.18459 7.19855 7.23200 7.25894 7.30874 Alpha virt. eigenvalues -- 7.34934 7.43357 7.45472 7.53668 7.67828 Alpha virt. eigenvalues -- 7.79623 7.81351 7.91515 8.11212 8.28436 Alpha virt. eigenvalues -- 8.32176 13.20189 14.56178 14.71970 15.40570 Alpha virt. eigenvalues -- 17.11993 17.40436 17.75268 18.35033 18.66991 Beta occ. eigenvalues -- -19.36088 -19.32500 -19.32204 -19.30590 -10.36425 Beta occ. eigenvalues -- -10.36144 -10.31000 -10.28835 -10.28643 -1.26149 Beta occ. eigenvalues -- -1.23063 -1.03311 -0.96229 -0.87889 -0.84489 Beta occ. eigenvalues -- -0.80205 -0.70813 -0.69289 -0.62894 -0.60390 Beta occ. eigenvalues -- -0.59162 -0.58239 -0.55410 -0.53168 -0.51123 Beta occ. eigenvalues -- -0.50690 -0.49620 -0.48800 -0.47530 -0.46864 Beta occ. eigenvalues -- -0.44337 -0.43663 -0.42641 -0.40716 -0.36467 Beta occ. eigenvalues -- -0.34915 Beta virt. eigenvalues -- -0.03319 0.02706 0.03383 0.03774 0.04218 Beta virt. eigenvalues -- 0.05271 0.05556 0.05722 0.06290 0.07141 Beta virt. eigenvalues -- 0.07800 0.07985 0.08410 0.09946 0.10322 Beta virt. eigenvalues -- 0.11291 0.11668 0.11876 0.12391 0.12954 Beta virt. eigenvalues -- 0.13236 0.13724 0.14409 0.14605 0.14701 Beta virt. eigenvalues -- 0.15163 0.15220 0.16042 0.16352 0.16697 Beta virt. eigenvalues -- 0.17335 0.17803 0.18453 0.18838 0.19387 Beta virt. eigenvalues -- 0.20033 0.21099 0.21437 0.22279 0.22433 Beta virt. eigenvalues -- 0.22833 0.23342 0.23920 0.24226 0.25250 Beta virt. eigenvalues -- 0.25614 0.25666 0.25997 0.26760 0.26933 Beta virt. eigenvalues -- 0.27758 0.28309 0.28576 0.28902 0.29827 Beta virt. eigenvalues -- 0.30640 0.30719 0.31603 0.32025 0.32590 Beta virt. eigenvalues -- 0.33067 0.33719 0.33909 0.34244 0.35202 Beta virt. eigenvalues -- 0.35477 0.36101 0.36389 0.36873 0.37155 Beta virt. eigenvalues -- 0.37689 0.37940 0.38275 0.38416 0.39601 Beta virt. eigenvalues -- 0.40328 0.40445 0.41044 0.41148 0.42035 Beta virt. eigenvalues -- 0.42596 0.42937 0.43207 0.43536 0.43725 Beta virt. eigenvalues -- 0.43967 0.44481 0.44808 0.45512 0.46340 Beta virt. eigenvalues -- 0.46613 0.47380 0.47457 0.48326 0.48841 Beta virt. eigenvalues -- 0.49716 0.49839 0.50754 0.51412 0.51919 Beta virt. eigenvalues -- 0.52313 0.53279 0.53581 0.53934 0.54063 Beta virt. eigenvalues -- 0.55051 0.56248 0.56490 0.57181 0.57662 Beta virt. eigenvalues -- 0.58528 0.58717 0.59528 0.60170 0.60480 Beta virt. eigenvalues -- 0.61651 0.62652 0.62727 0.63506 0.63856 Beta virt. eigenvalues -- 0.64853 0.65811 0.66798 0.67628 0.68484 Beta virt. eigenvalues -- 0.69093 0.70582 0.70924 0.71605 0.72693 Beta virt. eigenvalues -- 0.73327 0.73883 0.74159 0.74724 0.74892 Beta virt. eigenvalues -- 0.76214 0.76424 0.77283 0.77934 0.79242 Beta virt. eigenvalues -- 0.79543 0.79905 0.80984 0.81350 0.81663 Beta virt. eigenvalues -- 0.82378 0.82848 0.83253 0.83733 0.84547 Beta virt. eigenvalues -- 0.84857 0.85389 0.85819 0.86903 0.87413 Beta virt. eigenvalues -- 0.88359 0.88864 0.89193 0.89884 0.90325 Beta virt. eigenvalues -- 0.91390 0.91879 0.92296 0.92865 0.93424 Beta virt. eigenvalues -- 0.93870 0.94846 0.95182 0.96263 0.96570 Beta virt. eigenvalues -- 0.97117 0.97447 0.97856 0.98720 0.99756 Beta virt. eigenvalues -- 1.00057 1.00589 1.01086 1.01554 1.02309 Beta virt. eigenvalues -- 1.02948 1.03136 1.03454 1.04785 1.05964 Beta virt. eigenvalues -- 1.06984 1.07496 1.07543 1.08846 1.09750 Beta virt. eigenvalues -- 1.10453 1.10872 1.11231 1.12282 1.13046 Beta virt. eigenvalues -- 1.13395 1.14262 1.14821 1.15728 1.16961 Beta virt. eigenvalues -- 1.17238 1.18214 1.18535 1.19565 1.19693 Beta virt. eigenvalues -- 1.20201 1.21361 1.23090 1.23970 1.24031 Beta virt. eigenvalues -- 1.24416 1.25524 1.26698 1.27118 1.28107 Beta virt. eigenvalues -- 1.28672 1.29025 1.29393 1.32283 1.33204 Beta virt. eigenvalues -- 1.33999 1.34281 1.34952 1.35760 1.36716 Beta virt. eigenvalues -- 1.37806 1.37982 1.39097 1.39878 1.41324 Beta virt. eigenvalues -- 1.42156 1.42910 1.43532 1.43751 1.45468 Beta virt. eigenvalues -- 1.45922 1.46274 1.46736 1.47787 1.48415 Beta virt. eigenvalues -- 1.48977 1.50185 1.50777 1.51820 1.52506 Beta virt. eigenvalues -- 1.53009 1.53740 1.54424 1.54838 1.56170 Beta virt. eigenvalues -- 1.56668 1.57213 1.57402 1.58532 1.59592 Beta virt. eigenvalues -- 1.60212 1.60628 1.61109 1.61575 1.63011 Beta virt. eigenvalues -- 1.63627 1.64400 1.65169 1.65520 1.66136 Beta virt. eigenvalues -- 1.67607 1.67738 1.68502 1.68831 1.70133 Beta virt. eigenvalues -- 1.70259 1.71264 1.72318 1.73140 1.73619 Beta virt. eigenvalues -- 1.75174 1.75460 1.75856 1.76434 1.77681 Beta virt. eigenvalues -- 1.78350 1.79993 1.80807 1.81710 1.82887 Beta virt. eigenvalues -- 1.83320 1.83919 1.85672 1.87143 1.88270 Beta virt. eigenvalues -- 1.88604 1.89240 1.90921 1.91439 1.91886 Beta virt. eigenvalues -- 1.92539 1.94340 1.95067 1.97054 1.97911 Beta virt. eigenvalues -- 1.98324 2.00880 2.01060 2.03339 2.03511 Beta virt. eigenvalues -- 2.04232 2.06674 2.07073 2.07616 2.08339 Beta virt. eigenvalues -- 2.08610 2.09609 2.10326 2.11409 2.12508 Beta virt. eigenvalues -- 2.13248 2.14568 2.14900 2.16307 2.16701 Beta virt. eigenvalues -- 2.17689 2.18290 2.20449 2.20955 2.21607 Beta virt. eigenvalues -- 2.23317 2.24113 2.25402 2.26940 2.27192 Beta virt. eigenvalues -- 2.29568 2.30248 2.31134 2.31428 2.32765 Beta virt. eigenvalues -- 2.34512 2.35774 2.36481 2.38420 2.39591 Beta virt. eigenvalues -- 2.40594 2.41611 2.42180 2.44544 2.44970 Beta virt. eigenvalues -- 2.47540 2.48096 2.48824 2.50864 2.53056 Beta virt. eigenvalues -- 2.54493 2.54550 2.56866 2.58303 2.60581 Beta virt. eigenvalues -- 2.61457 2.63735 2.66889 2.67852 2.68326 Beta virt. eigenvalues -- 2.68712 2.70702 2.73397 2.74971 2.75504 Beta virt. eigenvalues -- 2.77651 2.79899 2.82371 2.84327 2.85781 Beta virt. eigenvalues -- 2.87839 2.88818 2.89984 2.93113 2.93355 Beta virt. eigenvalues -- 2.96262 2.97784 2.99992 3.01853 3.03672 Beta virt. eigenvalues -- 3.05452 3.09478 3.11231 3.12963 3.18433 Beta virt. eigenvalues -- 3.18793 3.21267 3.22027 3.23175 3.25413 Beta virt. eigenvalues -- 3.26271 3.27339 3.29479 3.29997 3.32213 Beta virt. eigenvalues -- 3.33135 3.34004 3.35129 3.36376 3.38901 Beta virt. eigenvalues -- 3.42045 3.42642 3.44364 3.45320 3.46518 Beta virt. eigenvalues -- 3.47894 3.49559 3.49995 3.50715 3.52237 Beta virt. eigenvalues -- 3.53680 3.54395 3.55428 3.56332 3.56949 Beta virt. eigenvalues -- 3.59113 3.60267 3.61819 3.63141 3.64250 Beta virt. eigenvalues -- 3.65230 3.67044 3.68263 3.69842 3.71077 Beta virt. eigenvalues -- 3.72673 3.73176 3.73502 3.75006 3.75510 Beta virt. eigenvalues -- 3.77415 3.78551 3.80345 3.81784 3.83173 Beta virt. eigenvalues -- 3.83928 3.86577 3.87604 3.89765 3.91717 Beta virt. eigenvalues -- 3.92010 3.93714 3.94470 3.96347 3.96676 Beta virt. eigenvalues -- 4.00052 4.01296 4.01850 4.02667 4.04188 Beta virt. eigenvalues -- 4.04685 4.06221 4.07329 4.07826 4.09293 Beta virt. eigenvalues -- 4.09476 4.11609 4.11781 4.13189 4.14950 Beta virt. eigenvalues -- 4.15545 4.16571 4.19848 4.21152 4.22494 Beta virt. eigenvalues -- 4.26088 4.27018 4.27651 4.28186 4.30100 Beta virt. eigenvalues -- 4.33849 4.34609 4.36404 4.36957 4.38136 Beta virt. eigenvalues -- 4.39005 4.42807 4.43326 4.45267 4.46224 Beta virt. eigenvalues -- 4.47097 4.50335 4.51617 4.53619 4.54117 Beta virt. eigenvalues -- 4.55820 4.57880 4.58020 4.58669 4.60531 Beta virt. eigenvalues -- 4.62213 4.62464 4.64482 4.65355 4.66675 Beta virt. eigenvalues -- 4.68637 4.69708 4.71223 4.73636 4.74893 Beta virt. eigenvalues -- 4.77442 4.78054 4.80100 4.82516 4.83950 Beta virt. eigenvalues -- 4.85063 4.88284 4.88593 4.90700 4.91561 Beta virt. eigenvalues -- 4.95356 4.96781 4.98750 4.99444 5.00657 Beta virt. eigenvalues -- 5.02570 5.03074 5.04634 5.06603 5.08474 Beta virt. eigenvalues -- 5.09665 5.11427 5.11929 5.12912 5.15326 Beta virt. eigenvalues -- 5.16606 5.17906 5.20062 5.20316 5.22111 Beta virt. eigenvalues -- 5.23432 5.25339 5.27747 5.28788 5.30001 Beta virt. eigenvalues -- 5.32831 5.35717 5.37930 5.40544 5.41264 Beta virt. eigenvalues -- 5.44426 5.46224 5.49360 5.52371 5.52477 Beta virt. eigenvalues -- 5.55222 5.60954 5.62632 5.63963 5.64715 Beta virt. eigenvalues -- 5.68750 5.73894 5.77730 5.81260 5.83965 Beta virt. eigenvalues -- 5.85662 5.88225 5.90962 5.92129 5.93619 Beta virt. eigenvalues -- 5.95040 5.96051 5.98821 6.03991 6.05677 Beta virt. eigenvalues -- 6.08427 6.11821 6.22127 6.23538 6.26442 Beta virt. eigenvalues -- 6.27596 6.29100 6.30603 6.36198 6.38522 Beta virt. eigenvalues -- 6.41432 6.43509 6.45275 6.48266 6.51310 Beta virt. eigenvalues -- 6.53727 6.56153 6.57405 6.57878 6.60558 Beta virt. eigenvalues -- 6.63856 6.65218 6.68147 6.69391 6.71050 Beta virt. eigenvalues -- 6.77755 6.80610 6.81152 6.83024 6.85188 Beta virt. eigenvalues -- 6.88658 6.90266 6.92338 6.93599 6.98183 Beta virt. eigenvalues -- 7.01495 7.02823 7.07192 7.09626 7.13990 Beta virt. eigenvalues -- 7.16918 7.18632 7.20501 7.23675 7.28647 Beta virt. eigenvalues -- 7.30905 7.36546 7.44248 7.47621 7.53744 Beta virt. eigenvalues -- 7.67833 7.80459 7.81546 7.92744 8.11228 Beta virt. eigenvalues -- 8.29379 8.32218 13.23144 14.56334 14.73199 Beta virt. eigenvalues -- 15.40610 17.12000 17.40439 17.75278 18.35034 Beta virt. eigenvalues -- 18.66995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.370971 0.416859 0.006004 -0.012612 -0.009259 -0.002468 2 C 0.416859 6.217043 0.372440 0.425109 -0.243870 -0.179408 3 H 0.006004 0.372440 0.404947 -0.012254 -0.009416 -0.011488 4 H -0.012612 0.425109 -0.012254 0.393822 -0.045963 -0.020796 5 C -0.009259 -0.243870 -0.009416 -0.045963 5.607072 0.384335 6 H -0.002468 -0.179408 -0.011488 -0.020796 0.384335 0.642233 7 C -0.010769 0.090103 -0.003719 0.006354 -0.109838 -0.062931 8 H -0.006986 -0.069033 -0.025853 -0.004803 0.011763 0.030252 9 H -0.008362 0.038652 -0.001301 0.007437 -0.019420 -0.038832 10 C 0.006099 -0.037991 0.009069 0.003050 -0.084247 0.008837 11 H 0.000981 0.013042 0.000313 0.000816 0.027859 -0.024182 12 C -0.000559 0.000346 -0.000960 -0.000725 -0.051991 -0.000886 13 H 0.000228 -0.000357 -0.000174 -0.000307 0.004848 0.000933 14 H -0.000057 -0.000153 0.000118 -0.000010 -0.007206 -0.000236 15 H -0.000100 -0.000689 -0.000196 -0.000026 -0.010372 0.000268 16 O 0.000634 0.076600 0.011343 -0.000769 -0.051872 -0.036573 17 O 0.005518 0.023029 0.005176 -0.028896 -0.144970 0.047034 18 H -0.000833 -0.013267 -0.000351 0.000774 0.002795 0.021879 19 O 0.000166 0.002011 -0.000260 -0.000004 0.020456 -0.003112 20 O -0.000029 -0.000082 0.000011 -0.000027 0.009177 0.000250 7 8 9 10 11 12 1 H -0.010769 -0.006986 -0.008362 0.006099 0.000981 -0.000559 2 C 0.090103 -0.069033 0.038652 -0.037991 0.013042 0.000346 3 H -0.003719 -0.025853 -0.001301 0.009069 0.000313 -0.000960 4 H 0.006354 -0.004803 0.007437 0.003050 0.000816 -0.000725 5 C -0.109838 0.011763 -0.019420 -0.084247 0.027859 -0.051991 6 H -0.062931 0.030252 -0.038832 0.008837 -0.024182 -0.000886 7 C 5.902985 0.303053 0.457249 -0.199499 -0.008944 0.075320 8 H 0.303053 0.621741 -0.036994 -0.052481 0.020025 -0.046028 9 H 0.457249 -0.036994 0.520073 -0.139281 0.010106 -0.003955 10 C -0.199499 -0.052481 -0.139281 6.280695 0.271296 -0.150501 11 H -0.008944 0.020025 0.010106 0.271296 0.583349 -0.141679 12 C 0.075320 -0.046028 -0.003955 -0.150501 -0.141679 6.096477 13 H -0.006559 0.007330 0.001556 0.044307 0.024345 0.266766 14 H 0.006565 -0.018114 -0.000806 -0.052459 -0.016952 0.442568 15 H -0.006178 -0.003847 -0.002109 -0.036407 -0.039345 0.474164 16 O 0.028201 -0.006765 -0.004170 -0.023607 0.001824 -0.013770 17 O -0.017862 -0.007564 -0.001803 0.007094 -0.003781 0.004248 18 H 0.003168 0.000795 -0.000296 0.000477 -0.001259 0.000064 19 O -0.025566 -0.016194 0.059180 -0.190625 -0.024614 0.087772 20 O -0.026203 0.003392 -0.006311 -0.135356 0.065340 0.016665 13 14 15 16 17 18 1 H 0.000228 -0.000057 -0.000100 0.000634 0.005518 -0.000833 2 C -0.000357 -0.000153 -0.000689 0.076600 0.023029 -0.013267 3 H -0.000174 0.000118 -0.000196 0.011343 0.005176 -0.000351 4 H -0.000307 -0.000010 -0.000026 -0.000769 -0.028896 0.000774 5 C 0.004848 -0.007206 -0.010372 -0.051872 -0.144970 0.002795 6 H 0.000933 -0.000236 0.000268 -0.036573 0.047034 0.021879 7 C -0.006559 0.006565 -0.006178 0.028201 -0.017862 0.003168 8 H 0.007330 -0.018114 -0.003847 -0.006765 -0.007564 0.000795 9 H 0.001556 -0.000806 -0.002109 -0.004170 -0.001803 -0.000296 10 C 0.044307 -0.052459 -0.036407 -0.023607 0.007094 0.000477 11 H 0.024345 -0.016952 -0.039345 0.001824 -0.003781 -0.001259 12 C 0.266766 0.442568 0.474164 -0.013770 0.004248 0.000064 13 H 0.350230 -0.018507 -0.028617 0.005186 -0.001679 -0.000905 14 H -0.018507 0.380372 0.021102 0.002004 0.000655 -0.000215 15 H -0.028617 0.021102 0.367473 -0.003853 0.000249 0.000086 16 O 0.005186 0.002004 -0.003853 8.571746 -0.143622 0.027863 17 O -0.001679 0.000655 0.000249 -0.143622 8.404724 0.181595 18 H -0.000905 -0.000215 0.000086 0.027863 0.181595 0.594174 19 O -0.003631 0.019175 0.003253 0.002188 -0.000049 -0.000029 20 O -0.001849 0.002349 0.003717 0.001238 -0.000176 -0.000026 19 20 1 H 0.000166 -0.000029 2 C 0.002011 -0.000082 3 H -0.000260 0.000011 4 H -0.000004 -0.000027 5 C 0.020456 0.009177 6 H -0.003112 0.000250 7 C -0.025566 -0.026203 8 H -0.016194 0.003392 9 H 0.059180 -0.006311 10 C -0.190625 -0.135356 11 H -0.024614 0.065340 12 C 0.087772 0.016665 13 H -0.003631 -0.001849 14 H 0.019175 0.002349 15 H 0.003253 0.003717 16 O 0.002188 0.001238 17 O -0.000049 -0.000176 18 H -0.000029 -0.000026 19 O 8.546531 -0.228227 20 O -0.228227 8.672595 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003997 0.003948 0.000920 -0.001513 0.000758 0.001627 2 C 0.003948 -0.003517 0.002573 0.000189 0.004876 0.002917 3 H 0.000920 0.002573 0.000190 -0.000452 -0.001424 0.000693 4 H -0.001513 0.000189 -0.000452 0.000702 -0.000545 -0.001189 5 C 0.000758 0.004876 -0.001424 -0.000545 -0.000512 -0.001463 6 H 0.001627 0.002917 0.000693 -0.001189 -0.001463 0.006279 7 C -0.004249 0.004992 -0.000188 0.001654 0.006450 -0.000378 8 H -0.004057 -0.013743 -0.001594 0.000491 -0.000731 -0.001624 9 H 0.001309 -0.000056 0.000112 0.000085 0.002111 0.000641 10 C -0.002283 -0.002307 -0.000161 0.000183 -0.010063 -0.004876 11 H -0.000217 -0.002712 -0.000069 -0.000056 -0.010181 -0.002211 12 C 0.000097 0.002166 -0.000154 0.000056 0.007514 -0.000391 13 H 0.000063 -0.000008 0.000026 -0.000004 -0.001748 0.000325 14 H -0.000005 0.000124 -0.000025 -0.000007 0.000352 -0.000056 15 H -0.000006 0.000313 0.000007 0.000016 0.002522 0.000000 16 O -0.000509 -0.000222 -0.000299 0.000201 -0.001030 -0.000910 17 O -0.000245 0.000186 -0.000120 0.000095 0.000148 -0.000510 18 H 0.000019 0.000033 0.000008 0.000007 0.000039 0.000173 19 O 0.000444 0.000794 0.000065 0.000054 0.003866 0.000886 20 O -0.000093 -0.000508 -0.000019 -0.000032 -0.002580 0.000085 7 8 9 10 11 12 1 H -0.004249 -0.004057 0.001309 -0.002283 -0.000217 0.000097 2 C 0.004992 -0.013743 -0.000056 -0.002307 -0.002712 0.002166 3 H -0.000188 -0.001594 0.000112 -0.000161 -0.000069 -0.000154 4 H 0.001654 0.000491 0.000085 0.000183 -0.000056 0.000056 5 C 0.006450 -0.000731 0.002111 -0.010063 -0.010181 0.007514 6 H -0.000378 -0.001624 0.000641 -0.004876 -0.002211 -0.000391 7 C 0.036222 -0.003044 -0.000792 -0.031805 -0.000866 -0.016876 8 H -0.003044 0.021101 -0.004834 -0.000372 -0.001257 0.007449 9 H -0.000792 -0.004834 0.000316 -0.000536 -0.000186 0.001226 10 C -0.031805 -0.000372 -0.000536 -0.004969 0.007206 0.028557 11 H -0.000866 -0.001257 -0.000186 0.007206 0.015902 0.008542 12 C -0.016876 0.007449 0.001226 0.028557 0.008542 -0.014452 13 H 0.003460 -0.003192 -0.000074 -0.008212 -0.006017 0.013886 14 H 0.000174 0.002789 0.000041 0.001312 0.002708 -0.006565 15 H -0.005160 0.000751 0.000067 0.011411 0.002620 -0.008718 16 O -0.000504 0.002660 -0.000060 0.000073 0.001859 -0.001284 17 O -0.000186 0.000752 -0.000019 -0.000073 0.000459 -0.000465 18 H -0.000096 -0.000076 0.000011 -0.000050 0.000008 -0.000010 19 O 0.031492 -0.001564 -0.001430 -0.006285 -0.014347 -0.018100 20 O -0.008243 0.000397 0.000459 0.004114 0.004737 0.003842 13 14 15 16 17 18 1 H 0.000063 -0.000005 -0.000006 -0.000509 -0.000245 0.000019 2 C -0.000008 0.000124 0.000313 -0.000222 0.000186 0.000033 3 H 0.000026 -0.000025 0.000007 -0.000299 -0.000120 0.000008 4 H -0.000004 -0.000007 0.000016 0.000201 0.000095 0.000007 5 C -0.001748 0.000352 0.002522 -0.001030 0.000148 0.000039 6 H 0.000325 -0.000056 0.000000 -0.000910 -0.000510 0.000173 7 C 0.003460 0.000174 -0.005160 -0.000504 -0.000186 -0.000096 8 H -0.003192 0.002789 0.000751 0.002660 0.000752 -0.000076 9 H -0.000074 0.000041 0.000067 -0.000060 -0.000019 0.000011 10 C -0.008212 0.001312 0.011411 0.000073 -0.000073 -0.000050 11 H -0.006017 0.002708 0.002620 0.001859 0.000459 0.000008 12 C 0.013886 -0.006565 -0.008718 -0.001284 -0.000465 -0.000010 13 H -0.007618 0.001884 0.006142 -0.000086 0.000075 0.000043 14 H 0.001884 0.000509 -0.002961 -0.000069 -0.000034 0.000000 15 H 0.006142 -0.002961 -0.006827 -0.000270 -0.000081 -0.000012 16 O -0.000086 -0.000069 -0.000270 0.000647 0.000121 -0.000162 17 O 0.000075 -0.000034 -0.000081 0.000121 -0.000119 -0.000018 18 H 0.000043 0.000000 -0.000012 -0.000162 -0.000018 0.000052 19 O 0.000632 0.002913 -0.007419 -0.000320 -0.000024 0.000005 20 O 0.001161 -0.003199 0.004857 0.000207 0.000030 0.000005 19 20 1 H 0.000444 -0.000093 2 C 0.000794 -0.000508 3 H 0.000065 -0.000019 4 H 0.000054 -0.000032 5 C 0.003866 -0.002580 6 H 0.000886 0.000085 7 C 0.031492 -0.008243 8 H -0.001564 0.000397 9 H -0.001430 0.000459 10 C -0.006285 0.004114 11 H -0.014347 0.004737 12 C -0.018100 0.003842 13 H 0.000632 0.001161 14 H 0.002913 -0.003199 15 H -0.007419 0.004857 16 O -0.000320 0.000207 17 O -0.000024 0.000030 18 H 0.000005 0.000005 19 O 0.452468 -0.157867 20 O -0.157867 0.866224 Mulliken charges and spin densities: 1 2 1 H 0.244575 0.000004 2 C -1.130386 0.000038 3 H 0.256552 0.000090 4 H 0.289829 -0.000065 5 C 0.720121 -0.001642 6 H 0.244894 0.000017 7 C -0.394929 0.012057 8 H 0.296312 0.000301 9 H 0.169389 -0.001609 10 C 0.471529 -0.019138 11 H 0.241461 0.005921 12 C -1.053336 0.006321 13 H 0.356857 0.000738 14 H 0.239806 -0.000115 15 H 0.261427 -0.002745 16 O -0.443827 0.000042 17 O -0.328919 -0.000030 18 H 0.183511 -0.000024 19 O -0.248419 0.286263 20 O -0.376447 0.713576 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.339430 0.000067 5 C 0.965015 -0.001624 7 C 0.070772 0.010749 10 C 0.712990 -0.013217 12 C -0.195246 0.004198 16 O -0.443827 0.000042 17 O -0.145408 -0.000053 19 O -0.248419 0.286263 20 O -0.376447 0.713576 Electronic spatial extent (au): = 1672.8460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1112 Y= -0.4035 Z= -0.3849 Tot= 2.1836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6842 YY= -50.3372 ZZ= -52.7119 XY= -2.7935 XZ= 4.9523 YZ= 2.5858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1064 YY= 7.2405 ZZ= 4.8659 XY= -2.7935 XZ= 4.9523 YZ= 2.5858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.7959 YYY= -13.7879 ZZZ= -4.8524 XYY= -8.2052 XXY= -8.3853 XXZ= 2.5375 XZZ= -2.1314 YZZ= -4.4119 YYZ= -8.7419 XYZ= -7.4471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1656.7423 YYYY= -381.7966 ZZZZ= -158.6429 XXXY= -4.6025 XXXZ= 38.4993 YYYX= 48.0537 YYYZ= 14.6526 ZZZX= 1.7792 ZZZY= 8.3801 XXYY= -296.5979 XXZZ= -269.5156 YYZZ= -90.7590 XXYZ= 17.1404 YYXZ= 16.2298 ZZXY= 16.4285 N-N= 4.851088029853D+02 E-N=-2.136907961571D+03 KE= 4.946863004898D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00166 -0.00059 -0.00055 2 C(13) 0.00003 0.03215 0.01147 0.01072 3 H(1) 0.00000 -0.00970 -0.00346 -0.00324 4 H(1) -0.00002 -0.07872 -0.02809 -0.02626 5 C(13) -0.00046 -0.51666 -0.18436 -0.17234 6 H(1) 0.00007 0.30963 0.11048 0.10328 7 C(13) 0.00039 0.44274 0.15798 0.14768 8 H(1) 0.00000 0.00665 0.00237 0.00222 9 H(1) -0.00020 -0.88073 -0.31427 -0.29378 10 C(13) -0.00979 -11.01066 -3.92888 -3.67276 11 H(1) 0.00302 13.51422 4.82221 4.50786 12 C(13) 0.00434 4.88339 1.74251 1.62892 13 H(1) -0.00022 -0.98618 -0.35189 -0.32895 14 H(1) -0.00021 -0.92134 -0.32876 -0.30732 15 H(1) -0.00022 -0.99297 -0.35432 -0.33122 16 O(17) -0.00004 0.02127 0.00759 0.00709 17 O(17) -0.00002 0.00999 0.00356 0.00333 18 H(1) 0.00000 -0.00181 -0.00064 -0.00060 19 O(17) 0.04000 -24.24531 -8.65133 -8.08736 20 O(17) 0.03810 -23.09389 -8.24048 -7.70329 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001318 -0.000480 -0.000837 2 Atom 0.001579 -0.000768 -0.000811 3 Atom 0.001192 -0.000650 -0.000542 4 Atom 0.001073 -0.000528 -0.000545 5 Atom 0.002757 -0.001344 -0.001413 6 Atom 0.003381 -0.001782 -0.001599 7 Atom 0.009457 -0.005831 -0.003626 8 Atom 0.003593 -0.003125 -0.000468 9 Atom 0.007070 -0.002112 -0.004958 10 Atom 0.011619 -0.001994 -0.009626 11 Atom 0.012783 -0.004353 -0.008430 12 Atom -0.007604 0.016692 -0.009088 13 Atom 0.001868 0.000861 -0.002730 14 Atom -0.002790 -0.001393 0.004184 15 Atom -0.003418 0.008344 -0.004925 16 Atom 0.002141 -0.000895 -0.001246 17 Atom 0.001132 -0.000567 -0.000566 18 Atom 0.001000 -0.000372 -0.000628 19 Atom -0.534796 -0.338274 0.873070 20 Atom -1.059829 -0.577849 1.637678 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000933 -0.000142 0.000058 2 Atom -0.000486 -0.000298 0.000069 3 Atom -0.000407 -0.000613 0.000119 4 Atom -0.000232 -0.000066 0.000005 5 Atom -0.000293 -0.000898 -0.000053 6 Atom -0.000171 0.001060 -0.000001 7 Atom -0.000465 -0.004583 -0.000155 8 Atom -0.000701 -0.004306 0.000373 9 Atom -0.006965 -0.002852 0.001276 10 Atom 0.007330 -0.004645 -0.002069 11 Atom 0.009430 0.005856 0.003772 12 Atom 0.000527 -0.002616 -0.013211 13 Atom 0.004021 -0.001814 -0.001914 14 Atom 0.002891 -0.004047 -0.005436 15 Atom 0.006028 -0.004120 -0.006301 16 Atom 0.000937 -0.000332 -0.000174 17 Atom 0.000404 0.000072 -0.000001 18 Atom 0.000682 0.000175 0.000072 19 Atom -0.305349 0.673177 -0.911007 20 Atom -0.643606 1.221531 -1.712345 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.468 -0.167 -0.156 0.3942 0.9161 0.0737 1 H(1) Bbb -0.0008 -0.451 -0.161 -0.151 0.0261 -0.0913 0.9955 Bcc 0.0017 0.920 0.328 0.307 0.9186 -0.3905 -0.0599 Baa -0.0009 -0.117 -0.042 -0.039 0.1314 0.9068 -0.4005 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.1867 0.3742 0.9084 Bcc 0.0017 0.230 0.082 0.077 0.9736 -0.1941 -0.1202 Baa -0.0007 -0.398 -0.142 -0.133 0.3500 0.6476 0.6769 3 H(1) Bbb -0.0007 -0.387 -0.138 -0.129 -0.0592 0.7364 -0.6739 Bcc 0.0015 0.785 0.280 0.262 0.9349 -0.1958 -0.2961 Baa -0.0006 -0.300 -0.107 -0.100 0.1455 0.9397 0.3094 4 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 -0.0062 -0.3119 0.9501 Bcc 0.0011 0.591 0.211 0.197 0.9893 -0.1402 -0.0396 Baa -0.0016 -0.220 -0.079 -0.073 0.2094 0.3673 0.9062 5 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.0154 0.9279 -0.3725 Bcc 0.0030 0.397 0.142 0.132 0.9777 -0.0641 -0.2000 Baa -0.0018 -0.981 -0.350 -0.327 -0.1836 -0.5503 0.8145 6 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 -0.0845 0.8344 0.5447 Bcc 0.0036 1.922 0.686 0.641 0.9794 -0.0312 0.1997 Baa -0.0059 -0.797 -0.284 -0.266 0.1162 0.9487 0.2942 7 C(13) Bbb -0.0050 -0.668 -0.238 -0.223 0.2779 -0.3154 0.9073 Bcc 0.0109 1.464 0.523 0.488 0.9535 -0.0237 -0.3003 Baa -0.0033 -1.736 -0.620 -0.579 0.4369 0.6848 0.5833 8 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 -0.3167 0.7240 -0.6128 Bcc 0.0064 3.409 1.216 1.137 0.8419 -0.0830 -0.5332 Baa -0.0060 -3.191 -1.139 -1.064 0.4945 0.7398 0.4563 9 H(1) Bbb -0.0054 -2.899 -1.034 -0.967 -0.0732 -0.4876 0.8700 Bcc 0.0114 6.090 2.173 2.031 0.8661 -0.4636 -0.1870 Baa -0.0106 -1.428 -0.510 -0.476 0.1767 0.0848 0.9806 10 C(13) Bbb -0.0052 -0.696 -0.249 -0.232 -0.4013 0.9159 -0.0069 Bcc 0.0158 2.124 0.758 0.709 0.8987 0.3923 -0.1959 Baa -0.0107 -5.700 -2.034 -1.901 -0.0219 -0.4875 0.8729 11 H(1) Bbb -0.0080 -4.279 -1.527 -1.427 -0.4702 0.7755 0.4213 Bcc 0.0187 9.980 3.561 3.329 0.8823 0.4011 0.2462 Baa -0.0153 -2.052 -0.732 -0.685 0.2777 0.3628 0.8895 12 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 0.9593 -0.1533 -0.2370 Bcc 0.0223 2.997 1.069 1.000 0.0503 0.9192 -0.3906 Baa -0.0036 -1.900 -0.678 -0.634 0.0383 0.3674 0.9293 13 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 0.6989 -0.6745 0.2379 Bcc 0.0062 3.303 1.179 1.102 0.7142 0.6404 -0.2826 Baa -0.0051 -2.714 -0.969 -0.905 -0.6945 0.7105 0.1134 14 H(1) Bbb -0.0044 -2.358 -0.841 -0.787 0.6144 0.5037 0.6073 Bcc 0.0095 5.073 1.810 1.692 -0.3743 -0.4914 0.7864 Baa -0.0085 -4.524 -1.614 -1.509 0.5361 0.1208 0.8355 15 H(1) Bbb -0.0053 -2.852 -1.018 -0.951 0.7517 -0.5186 -0.4074 Bcc 0.0138 7.376 2.632 2.460 0.3841 0.8464 -0.3688 Baa -0.0013 0.095 0.034 0.032 -0.0335 0.4414 0.8967 16 O(17) Bbb -0.0011 0.081 0.029 0.027 -0.2892 0.8545 -0.4314 Bcc 0.0024 -0.177 -0.063 -0.059 0.9567 0.2738 -0.0990 Baa -0.0007 0.048 0.017 0.016 -0.2232 0.9580 0.1798 17 O(17) Bbb -0.0006 0.041 0.015 0.014 0.0024 -0.1839 0.9829 Bcc 0.0012 -0.089 -0.032 -0.030 0.9748 0.2199 0.0388 Baa -0.0007 -0.348 -0.124 -0.116 -0.3843 0.9225 0.0360 18 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 -0.0763 -0.0705 0.9946 Bcc 0.0013 0.693 0.247 0.231 0.9201 0.3795 0.0975 Baa -0.8574 62.043 22.139 20.695 -0.5256 0.6513 0.5473 19 O(17) Bbb -0.7572 54.787 19.549 18.275 0.7863 0.6175 0.0203 Bcc 1.6146 -116.830 -41.688 -38.970 0.3247 -0.4411 0.8367 Baa -1.5366 111.188 39.675 37.088 0.7963 -0.3485 -0.4944 20 O(17) Bbb -1.4982 108.411 38.684 36.162 0.5136 0.8213 0.2484 Bcc 3.0348 -219.599 -78.358 -73.250 0.3195 -0.4517 0.8330 --------------------------------------------------------------------------------- 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 0.000491254 0.003948205 0.001109508 2 6 -0.000851484 0.000312685 -0.000154670 3 1 -0.000796686 0.000375220 -0.003797434 4 1 -0.003631474 -0.000679928 0.001252371 5 6 0.000285178 0.004828671 0.002148119 6 1 0.000164395 -0.000175482 0.003418961 7 6 0.000864415 0.000323228 -0.000980661 8 1 -0.000111625 0.000337386 -0.003540576 9 1 0.000958351 0.003812934 0.000643547 10 6 -0.005034141 -0.003001834 0.000430641 11 1 0.000249811 -0.000668386 0.003151027 12 6 0.000539043 -0.000953040 -0.000406029 13 1 -0.002741690 -0.002501503 -0.000411009 14 1 0.000942389 0.000490269 -0.003785458 15 1 0.002960289 -0.002369061 0.000952926 16 8 0.011959640 -0.003550295 -0.009479359 17 8 -0.018290127 0.004617073 0.002242440 18 1 0.003504078 -0.009709257 0.005964648 19 8 -0.008095992 0.012304468 -0.009343397 20 8 0.016634377 -0.007741353 0.010584406 ------------------------------------------------------------------- Cartesian Forces: Max 0.018290127 RMS 0.005339872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021121304 RMS 0.003894620 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 --- 0.00318 0.00324 0.00423 0.00487 0.00512 Eigenvalues --- 0.00574 0.01167 0.03327 0.03731 0.04208 Eigenvalues --- 0.04800 0.04889 0.04922 0.05640 0.05692 Eigenvalues --- 0.05708 0.05818 0.07511 0.08023 0.08597 Eigenvalues --- 0.12412 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16510 0.16971 Eigenvalues --- 0.19191 0.19604 0.21967 0.25000 0.25000 Eigenvalues --- 0.29067 0.29114 0.29801 0.30259 0.33656 Eigenvalues --- 0.34015 0.34017 0.34059 0.34072 0.34105 Eigenvalues --- 0.34120 0.34207 0.34352 0.34355 0.34436 Eigenvalues --- 0.37066 0.39634 0.52501 0.61661 RFO step: Lambda=-3.61943465D-03 EMin= 3.17705991D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03481614 RMS(Int)= 0.00058059 Iteration 2 RMS(Cart)= 0.00057932 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07209 -0.00409 0.00000 -0.01189 -0.01189 2.06019 R2 2.07128 -0.00385 0.00000 -0.01116 -0.01116 2.06011 R3 2.06601 -0.00388 0.00000 -0.01115 -0.01115 2.05486 R4 2.88362 -0.00639 0.00000 -0.02119 -0.02119 2.86243 R5 2.07914 -0.00342 0.00000 -0.01004 -0.01004 2.06910 R6 2.89862 -0.00753 0.00000 -0.02558 -0.02558 2.87304 R7 2.72054 -0.00908 0.00000 -0.02271 -0.02271 2.69782 R8 2.07305 -0.00352 0.00000 -0.01025 -0.01025 2.06280 R9 2.07301 -0.00397 0.00000 -0.01155 -0.01155 2.06147 R10 2.89767 -0.00705 0.00000 -0.02393 -0.02393 2.87374 R11 2.06983 -0.00315 0.00000 -0.00911 -0.00911 2.06072 R12 2.87449 -0.00665 0.00000 -0.02172 -0.02172 2.85277 R13 2.80530 -0.00963 0.00000 -0.02798 -0.02798 2.77732 R14 2.06735 -0.00369 0.00000 -0.01062 -0.01062 2.05673 R15 2.07153 -0.00388 0.00000 -0.01125 -0.01125 2.06027 R16 2.06740 -0.00388 0.00000 -0.01117 -0.01117 2.05624 R17 2.75747 -0.01764 0.00000 -0.04714 -0.04714 2.71034 R18 1.84122 -0.01191 0.00000 -0.02253 -0.02253 1.81869 R19 2.49649 -0.02112 0.00000 -0.03405 -0.03405 2.46244 A1 1.89614 0.00055 0.00000 0.00238 0.00237 1.89850 A2 1.89025 0.00046 0.00000 0.00317 0.00317 1.89342 A3 1.92376 -0.00058 0.00000 -0.00385 -0.00386 1.91990 A4 1.89467 0.00056 0.00000 0.00405 0.00405 1.89871 A5 1.93085 -0.00070 0.00000 -0.00442 -0.00443 1.92642 A6 1.92725 -0.00024 0.00000 -0.00099 -0.00100 1.92625 A7 1.92173 0.00022 0.00000 0.00203 0.00202 1.92374 A8 1.96397 -0.00073 0.00000 -0.00547 -0.00547 1.95849 A9 1.94683 0.00033 0.00000 0.00123 0.00122 1.94805 A10 1.91256 0.00014 0.00000 -0.00040 -0.00040 1.91216 A11 1.88099 0.00008 0.00000 0.00461 0.00461 1.88560 A12 1.83428 -0.00002 0.00000 -0.00177 -0.00177 1.83251 A13 1.91172 0.00039 0.00000 -0.00132 -0.00135 1.91038 A14 1.86346 0.00070 0.00000 0.00430 0.00431 1.86777 A15 1.99799 -0.00196 0.00000 -0.01049 -0.01050 1.98748 A16 1.86656 -0.00007 0.00000 0.00561 0.00560 1.87217 A17 1.92745 0.00062 0.00000 0.00072 0.00068 1.92813 A18 1.89096 0.00043 0.00000 0.00245 0.00246 1.89342 A19 1.93783 0.00014 0.00000 -0.00170 -0.00173 1.93610 A20 2.01697 -0.00107 0.00000 -0.00758 -0.00759 2.00938 A21 1.82670 0.00052 0.00000 0.00310 0.00311 1.82981 A22 1.93831 0.00028 0.00000 -0.00066 -0.00069 1.93761 A23 1.83002 0.00014 0.00000 0.00759 0.00759 1.83761 A24 1.90067 0.00013 0.00000 0.00114 0.00115 1.90182 A25 1.91138 -0.00062 0.00000 -0.00400 -0.00401 1.90737 A26 1.92819 -0.00069 0.00000 -0.00426 -0.00427 1.92393 A27 1.92655 -0.00044 0.00000 -0.00245 -0.00245 1.92410 A28 1.89208 0.00061 0.00000 0.00324 0.00323 1.89531 A29 1.90479 0.00055 0.00000 0.00339 0.00339 1.90817 A30 1.90035 0.00064 0.00000 0.00431 0.00431 1.90465 A31 1.87778 -0.00203 0.00000 -0.00799 -0.00799 1.86979 A32 1.74511 -0.00063 0.00000 -0.00387 -0.00387 1.74124 A33 1.95672 -0.00396 0.00000 -0.01561 -0.01561 1.94111 D1 -1.02119 0.00011 0.00000 -0.00180 -0.00179 -1.02298 D2 1.11794 -0.00006 0.00000 -0.00467 -0.00467 1.11327 D3 -3.10867 -0.00035 0.00000 -0.00972 -0.00972 -3.11839 D4 -3.11865 0.00025 0.00000 0.00059 0.00059 -3.11806 D5 -0.97953 0.00009 0.00000 -0.00228 -0.00228 -0.98181 D6 1.07705 -0.00020 0.00000 -0.00733 -0.00734 1.06971 D7 1.06663 0.00016 0.00000 -0.00095 -0.00095 1.06569 D8 -3.07743 -0.00001 0.00000 -0.00382 -0.00382 -3.08125 D9 -1.02085 -0.00029 0.00000 -0.00887 -0.00887 -1.02973 D10 1.00964 0.00032 0.00000 0.00800 0.00799 1.01763 D11 -1.00555 -0.00016 0.00000 -0.00023 -0.00024 -1.00579 D12 -3.09801 0.00000 0.00000 0.00008 0.00009 -3.09792 D13 -3.12927 0.00020 0.00000 0.00653 0.00652 -3.12275 D14 1.13872 -0.00028 0.00000 -0.00170 -0.00170 1.13702 D15 -0.95374 -0.00012 0.00000 -0.00139 -0.00138 -0.95512 D16 -1.11230 0.00035 0.00000 0.01077 0.01076 -1.10154 D17 -3.12749 -0.00014 0.00000 0.00254 0.00253 -3.12496 D18 1.06323 0.00002 0.00000 0.00285 0.00286 1.06609 D19 1.12379 0.00061 0.00000 0.01737 0.01737 1.14116 D20 -0.98763 0.00009 0.00000 0.01109 0.01109 -0.97654 D21 -3.02631 -0.00010 0.00000 0.01029 0.01029 -3.01602 D22 0.56548 -0.00008 0.00000 0.00848 0.00848 0.57397 D23 -1.66214 0.00033 0.00000 0.01741 0.01740 -1.64474 D24 2.53090 0.00041 0.00000 0.01816 0.01816 2.54906 D25 2.73267 -0.00055 0.00000 -0.00066 -0.00066 2.73201 D26 0.50505 -0.00014 0.00000 0.00826 0.00826 0.51330 D27 -1.58511 -0.00005 0.00000 0.00902 0.00902 -1.57609 D28 -1.51157 -0.00004 0.00000 0.00793 0.00794 -1.50363 D29 2.54400 0.00037 0.00000 0.01686 0.01685 2.56085 D30 0.45385 0.00046 0.00000 0.01761 0.01762 0.47146 D31 1.08981 -0.00022 0.00000 -0.00409 -0.00409 1.08573 D32 -0.99303 -0.00015 0.00000 -0.00295 -0.00295 -0.99598 D33 -3.09585 -0.00021 0.00000 -0.00397 -0.00397 -3.09982 D34 -1.13757 0.00026 0.00000 0.00536 0.00535 -1.13221 D35 3.06277 0.00033 0.00000 0.00650 0.00649 3.06926 D36 0.95995 0.00027 0.00000 0.00547 0.00547 0.96542 D37 3.13901 -0.00014 0.00000 -0.00411 -0.00411 3.13490 D38 1.05616 -0.00007 0.00000 -0.00297 -0.00297 1.05319 D39 -1.04665 -0.00013 0.00000 -0.00399 -0.00399 -1.05065 D40 -2.88752 -0.00060 0.00000 -0.01975 -0.01976 -2.90729 D41 -0.84645 -0.00016 0.00000 -0.01706 -0.01706 -0.86351 D42 1.22922 0.00030 0.00000 -0.01319 -0.01319 1.21603 D43 2.09741 -0.00074 0.00000 -0.08485 -0.08485 2.01256 Item Value Threshold Converged? Maximum Force 0.021121 0.000450 NO RMS Force 0.003895 0.000300 NO Maximum Displacement 0.154816 0.001800 NO RMS Displacement 0.034736 0.001200 NO Predicted change in Energy=-1.846072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.060992 -2.518166 -0.101481 2 6 0 2.324822 -1.515237 0.234794 3 1 0 2.402663 -1.518874 1.322170 4 1 0 3.293548 -1.254623 -0.184796 5 6 0 1.271521 -0.524055 -0.215238 6 1 0 1.178582 -0.539714 -1.306095 7 6 0 -0.084174 -0.800141 0.415102 8 1 0 0.006463 -0.765146 1.502355 9 1 0 -0.359528 -1.820769 0.145811 10 6 0 -1.184872 0.136800 -0.057322 11 1 0 -1.027160 0.430888 -1.095493 12 6 0 -1.418330 1.344391 0.817994 13 1 0 -0.517664 1.955171 0.835491 14 1 0 -1.646794 1.032641 1.837436 15 1 0 -2.246560 1.934958 0.431650 16 8 0 1.598983 0.807691 0.181422 17 8 0 2.789943 1.178582 -0.526477 18 1 0 2.441475 1.892880 -1.069234 19 8 0 -2.401663 -0.687390 -0.068614 20 8 0 -3.365414 -0.096615 -0.716803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090208 0.000000 3 H 1.772598 1.090165 0.000000 4 H 1.767109 1.087384 1.770437 0.000000 5 C 2.147716 1.514732 2.152386 2.150174 0.000000 6 H 2.478712 2.154031 3.060213 2.498296 1.094921 7 C 2.796463 2.519353 2.742938 3.460554 1.520349 8 H 3.141092 2.746659 2.518401 3.727062 2.146770 9 H 2.531093 2.703147 3.017393 3.711440 2.114745 10 C 4.193618 3.890053 4.185052 4.691327 2.548634 11 H 4.384251 4.097908 4.627132 4.726397 2.640209 12 C 5.279249 4.746450 4.801299 5.473779 3.434234 13 H 5.247678 4.525958 4.564444 5.086166 3.232920 14 H 5.487741 4.983360 4.813920 5.807579 3.892728 15 H 6.218484 5.730631 5.859799 6.422322 4.340749 16 O 3.369690 2.434273 2.712952 2.694216 1.427626 17 O 3.791825 2.837698 3.292985 2.508156 2.302487 18 H 4.531957 3.650939 4.166579 3.378614 2.817743 19 O 4.823703 4.808019 5.070226 5.724568 3.679736 20 O 5.973978 5.941113 6.280999 6.779808 4.683529 6 7 8 9 10 6 H 0.000000 7 C 2.150557 0.000000 8 H 3.051569 1.091585 0.000000 9 H 2.472835 1.090881 1.757414 0.000000 10 C 2.757358 1.520716 2.159949 2.134136 0.000000 11 H 2.419033 2.164844 3.041002 2.656412 1.090486 12 C 3.847800 2.557599 2.636008 3.404576 1.509621 13 H 3.699742 2.820706 2.849481 3.841665 2.132780 14 H 4.509638 2.797124 2.465274 3.558174 2.146162 15 H 4.568956 3.486682 3.676015 4.212847 2.144678 16 O 2.050596 2.339390 2.599000 3.278084 2.873489 17 O 2.481296 3.614203 3.954997 4.400824 4.135767 18 H 2.751094 3.979261 4.428030 4.807613 4.154296 19 O 3.790953 2.370116 2.876293 2.345388 1.469693 20 O 4.603424 3.541567 4.091596 3.571017 2.290014 11 12 13 14 15 11 H 0.000000 12 C 2.156139 0.000000 13 H 2.512315 1.088374 0.000000 14 H 3.057470 1.090250 1.769149 0.000000 15 H 2.466035 1.088115 1.775550 1.774860 0.000000 16 O 2.944337 3.130088 2.494936 3.650760 4.015164 17 O 3.931044 4.420934 3.660370 5.029316 5.182323 18 H 3.764245 4.331347 3.519710 5.089467 4.922610 19 O 2.047995 2.425108 3.368974 2.676072 2.674141 20 O 2.426746 2.867619 3.837854 3.279179 2.588063 16 17 18 19 20 16 O 0.000000 17 O 1.434248 0.000000 18 H 1.857839 0.962412 0.000000 19 O 4.278195 5.535726 5.578084 0.000000 20 O 5.125409 6.288941 6.148354 1.303066 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 -2.066028 2.517408 -0.119807 2 6 0 -2.328684 1.514669 0.217947 3 1 0 -2.409927 1.520623 1.305064 4 1 0 -3.295516 1.250942 -0.204059 5 6 0 -1.271791 0.524802 -0.226521 6 1 0 -1.175482 0.538169 -1.317117 7 6 0 0.081316 0.805342 0.407405 8 1 0 -0.012638 0.772637 1.494447 9 1 0 0.355247 1.825961 0.136628 10 6 0 1.185555 -0.130230 -0.059433 11 1 0 1.031737 -0.427044 -1.097412 12 6 0 1.418955 -1.335291 0.819378 13 1 0 0.519593 -1.948029 0.835471 14 1 0 1.643544 -1.020700 1.838808 15 1 0 2.249692 -1.924899 0.436975 16 8 0 -1.597538 -0.806757 0.172175 17 8 0 -2.785459 -1.181914 -0.538579 18 1 0 -2.433717 -1.896677 -1.078604 19 8 0 2.400547 0.696634 -0.068826 20 8 0 3.367623 0.106519 -0.712650 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0752464 0.7906850 0.6927459 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 490.6456402208 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 = 490.6341150959 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003493 0.000910 -0.001051 Ang= 0.43 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) = -497.864105123 A.U. after 17 cycles NFock= 17 Conv=0.35D-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 0.000128348 -0.000027911 0.000108415 2 6 0.000661042 -0.000377521 -0.000516104 3 1 -0.000006104 -0.000002040 -0.000009239 4 1 0.000173806 -0.000338273 0.000117570 5 6 -0.001434088 0.001769886 0.003016678 6 1 0.000034098 -0.000074928 -0.000381802 7 6 0.000350527 -0.000751194 -0.000821832 8 1 -0.000013595 -0.000180439 0.000075427 9 1 -0.000087313 0.000032336 0.000191016 10 6 -0.002118892 -0.003334360 0.001531243 11 1 0.000112655 -0.000107187 -0.000304758 12 6 0.000161385 0.001234730 0.000038373 13 1 -0.000437766 0.000000736 0.000197537 14 1 -0.000004842 0.000061585 0.000050744 15 1 0.000035488 0.000159452 0.000216615 16 8 0.006006552 -0.002363478 -0.003571225 17 8 -0.005494980 0.002147820 0.002305299 18 1 0.002184437 -0.000043253 -0.000748640 19 8 -0.001578081 0.005196062 -0.003540323 20 8 0.001327322 -0.003002021 0.002045008 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006552 RMS 0.001796793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005335254 RMS 0.001090485 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= -1.83D-03 DEPred=-1.85D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2572D-01 Trust test= 9.91D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00326 0.00423 0.00487 0.00515 Eigenvalues --- 0.00575 0.01167 0.03401 0.03776 0.04235 Eigenvalues --- 0.04828 0.04922 0.04994 0.05672 0.05723 Eigenvalues --- 0.05741 0.05859 0.07472 0.07933 0.08487 Eigenvalues --- 0.12328 0.15674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.16427 0.16887 Eigenvalues --- 0.19180 0.19525 0.22054 0.23995 0.25068 Eigenvalues --- 0.29091 0.29469 0.30035 0.31107 0.33627 Eigenvalues --- 0.33970 0.34017 0.34050 0.34088 0.34115 Eigenvalues --- 0.34178 0.34307 0.34346 0.34414 0.35460 Eigenvalues --- 0.37176 0.40341 0.52524 0.58919 RFO step: Lambda=-5.13594143D-04 EMin= 3.17537648D-03 Quartic linear search produced a step of -0.00800. Iteration 1 RMS(Cart)= 0.01674891 RMS(Int)= 0.00013801 Iteration 2 RMS(Cart)= 0.00017891 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 -0.00004 0.00010 -0.00189 -0.00179 2.05840 R2 2.06011 -0.00001 0.00009 -0.00169 -0.00160 2.05851 R3 2.05486 0.00003 0.00009 -0.00158 -0.00149 2.05337 R4 2.86243 0.00106 0.00017 0.00037 0.00054 2.86297 R5 2.06910 0.00038 0.00008 -0.00038 -0.00030 2.06880 R6 2.87304 0.00200 0.00020 0.00300 0.00320 2.87625 R7 2.69782 -0.00018 0.00018 -0.00384 -0.00366 2.69416 R8 2.06280 0.00007 0.00008 -0.00133 -0.00125 2.06155 R9 2.06147 -0.00006 0.00009 -0.00188 -0.00179 2.05967 R10 2.87374 0.00187 0.00019 0.00278 0.00297 2.87671 R11 2.06072 0.00028 0.00007 -0.00056 -0.00048 2.06024 R12 2.85277 0.00150 0.00017 0.00165 0.00182 2.85460 R13 2.77732 -0.00101 0.00022 -0.00711 -0.00689 2.77043 R14 2.05673 -0.00036 0.00009 -0.00262 -0.00253 2.05420 R15 2.06027 0.00003 0.00009 -0.00159 -0.00150 2.05878 R16 2.05624 -0.00002 0.00009 -0.00172 -0.00163 2.05461 R17 2.71034 -0.00297 0.00038 -0.01497 -0.01460 2.69574 R18 1.81869 -0.00040 0.00018 -0.00412 -0.00394 1.81476 R19 2.46244 -0.00336 0.00027 -0.01048 -0.01020 2.45223 A1 1.89850 -0.00008 -0.00002 -0.00093 -0.00095 1.89755 A2 1.89342 -0.00030 -0.00003 -0.00090 -0.00093 1.89249 A3 1.91990 0.00014 0.00003 0.00013 0.00016 1.92006 A4 1.89871 -0.00018 -0.00003 -0.00025 -0.00028 1.89844 A5 1.92642 -0.00014 0.00004 -0.00179 -0.00175 1.92467 A6 1.92625 0.00056 0.00001 0.00368 0.00369 1.92994 A7 1.92374 0.00012 -0.00002 -0.00528 -0.00531 1.91844 A8 1.95849 -0.00036 0.00004 -0.00032 -0.00031 1.95818 A9 1.94805 -0.00058 -0.00001 0.00018 0.00013 1.94818 A10 1.91216 -0.00032 0.00000 -0.00459 -0.00459 1.90757 A11 1.88560 -0.00029 -0.00004 -0.00260 -0.00263 1.88296 A12 1.83251 0.00148 0.00001 0.01319 0.01320 1.84571 A13 1.91038 -0.00053 0.00001 -0.00049 -0.00049 1.90989 A14 1.86777 -0.00046 -0.00003 -0.00178 -0.00181 1.86596 A15 1.98748 0.00177 0.00008 0.00764 0.00772 1.99520 A16 1.87217 0.00017 -0.00004 -0.00264 -0.00269 1.86948 A17 1.92813 -0.00043 -0.00001 0.00013 0.00011 1.92823 A18 1.89342 -0.00059 -0.00002 -0.00355 -0.00357 1.88985 A19 1.93610 -0.00037 0.00001 -0.00483 -0.00482 1.93129 A20 2.00938 0.00012 0.00006 0.00134 0.00138 2.01076 A21 1.82981 0.00064 -0.00002 0.00714 0.00710 1.83691 A22 1.93761 0.00011 0.00001 -0.00181 -0.00181 1.93580 A23 1.83761 -0.00023 -0.00006 -0.00294 -0.00299 1.83462 A24 1.90182 -0.00028 -0.00001 0.00141 0.00138 1.90320 A25 1.90737 0.00040 0.00003 0.00203 0.00207 1.90943 A26 1.92393 -0.00004 0.00003 -0.00117 -0.00113 1.92280 A27 1.92410 0.00031 0.00002 0.00167 0.00169 1.92579 A28 1.89531 -0.00021 -0.00003 -0.00099 -0.00102 1.89429 A29 1.90817 -0.00030 -0.00003 -0.00082 -0.00085 1.90732 A30 1.90465 -0.00018 -0.00003 -0.00077 -0.00080 1.90385 A31 1.86979 0.00534 0.00006 0.01992 0.01999 1.88978 A32 1.74124 0.00413 0.00003 0.02496 0.02499 1.76623 A33 1.94111 0.00471 0.00012 0.01633 0.01646 1.95757 D1 -1.02298 -0.00011 0.00001 -0.00485 -0.00484 -1.02782 D2 1.11327 -0.00069 0.00004 -0.01475 -0.01470 1.09857 D3 -3.11839 0.00056 0.00008 0.00185 0.00192 -3.11647 D4 -3.11806 0.00000 0.00000 -0.00265 -0.00265 -3.12072 D5 -0.98181 -0.00058 0.00002 -0.01254 -0.01252 -0.99433 D6 1.06971 0.00067 0.00006 0.00406 0.00411 1.07382 D7 1.06569 -0.00004 0.00001 -0.00356 -0.00356 1.06213 D8 -3.08125 -0.00062 0.00003 -0.01346 -0.01342 -3.09467 D9 -1.02973 0.00063 0.00007 0.00314 0.00321 -1.02652 D10 1.01763 -0.00004 -0.00006 0.01527 0.01522 1.03285 D11 -1.00579 0.00028 0.00000 0.01960 0.01960 -0.98618 D12 -3.09792 0.00026 0.00000 0.02062 0.02063 -3.07729 D13 -3.12275 -0.00037 -0.00005 0.00503 0.00498 -3.11776 D14 1.13702 -0.00005 0.00001 0.00935 0.00937 1.14639 D15 -0.95512 -0.00006 0.00001 0.01038 0.01040 -0.94472 D16 -1.10154 -0.00008 -0.00009 0.00677 0.00667 -1.09487 D17 -3.12496 0.00024 -0.00002 0.01109 0.01106 -3.11391 D18 1.06609 0.00022 -0.00002 0.01212 0.01208 1.07817 D19 1.14116 -0.00015 -0.00014 -0.00027 -0.00042 1.14074 D20 -0.97654 0.00025 -0.00009 0.00791 0.00782 -0.96872 D21 -3.01602 0.00002 -0.00008 0.00779 0.00772 -3.00830 D22 0.57397 -0.00009 -0.00007 -0.01356 -0.01363 0.56034 D23 -1.64474 -0.00003 -0.00014 -0.00793 -0.00807 -1.65281 D24 2.54906 -0.00019 -0.00015 -0.01539 -0.01554 2.53351 D25 2.73201 0.00019 0.00001 -0.00843 -0.00842 2.72359 D26 0.51330 0.00025 -0.00007 -0.00280 -0.00286 0.51044 D27 -1.57609 0.00009 -0.00007 -0.01025 -0.01033 -1.58642 D28 -1.50363 -0.00021 -0.00006 -0.01366 -0.01371 -1.51734 D29 2.56085 -0.00014 -0.00013 -0.00803 -0.00815 2.55270 D30 0.47146 -0.00030 -0.00014 -0.01548 -0.01563 0.45583 D31 1.08573 -0.00037 0.00003 -0.00632 -0.00629 1.07943 D32 -0.99598 -0.00034 0.00002 -0.00566 -0.00563 -1.00162 D33 -3.09982 -0.00029 0.00003 -0.00502 -0.00499 -3.10481 D34 -1.13221 -0.00006 -0.00004 0.00084 0.00080 -1.13142 D35 3.06926 -0.00003 -0.00005 0.00151 0.00146 3.07072 D36 0.96542 0.00002 -0.00004 0.00214 0.00210 0.96753 D37 3.13490 0.00033 0.00003 0.00459 0.00462 3.13952 D38 1.05319 0.00036 0.00002 0.00526 0.00528 1.05847 D39 -1.05065 0.00040 0.00003 0.00589 0.00593 -1.04472 D40 -2.90729 0.00018 0.00016 -0.00205 -0.00189 -2.90917 D41 -0.86351 -0.00005 0.00014 -0.00562 -0.00548 -0.86899 D42 1.21603 -0.00019 0.00011 -0.00863 -0.00854 1.20749 D43 2.01256 -0.00014 0.00068 -0.03813 -0.03745 1.97511 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.054116 0.001800 NO RMS Displacement 0.016740 0.001200 NO Predicted change in Energy=-2.585937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.044310 -2.520414 -0.105414 2 6 0 2.324184 -1.522022 0.228310 3 1 0 2.411493 -1.527972 1.314105 4 1 0 3.292407 -1.275783 -0.199005 5 6 0 1.278110 -0.517050 -0.208777 6 1 0 1.180042 -0.531065 -1.299046 7 6 0 -0.080031 -0.789631 0.421917 8 1 0 0.010338 -0.752132 1.508445 9 1 0 -0.352939 -1.811268 0.157850 10 6 0 -1.189222 0.138733 -0.052632 11 1 0 -1.024916 0.436081 -1.088580 12 6 0 -1.436497 1.345317 0.821944 13 1 0 -0.541733 1.962060 0.847782 14 1 0 -1.669835 1.030849 1.838595 15 1 0 -2.265250 1.931210 0.432047 16 8 0 1.627427 0.808667 0.182425 17 8 0 2.807709 1.187143 -0.523735 18 1 0 2.470112 1.884761 -1.090824 19 8 0 -2.399232 -0.688576 -0.079662 20 8 0 -3.369643 -0.115634 -0.723074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089260 0.000000 3 H 1.770536 1.089316 0.000000 4 H 1.765109 1.086594 1.768929 0.000000 5 C 2.147374 1.515020 2.150741 2.152479 0.000000 6 H 2.475728 2.150320 3.055954 2.495352 1.094761 7 C 2.790433 2.520741 2.747515 3.463413 1.522045 8 H 3.141402 2.754154 2.530857 3.736519 2.147408 9 H 2.513762 2.693625 3.009861 3.701707 2.114175 10 C 4.186834 3.896288 4.196548 4.701838 2.557764 11 H 4.373515 4.096930 4.630260 4.728753 2.643188 12 C 5.283928 4.766210 4.827529 5.502275 3.449621 13 H 5.262013 4.553686 4.595576 5.126404 3.251789 14 H 5.494135 5.006233 4.845606 5.839197 3.908722 15 H 6.219174 5.747106 5.883527 6.447525 4.354312 16 O 3.367406 2.433041 2.712072 2.694917 1.425688 17 O 3.808379 2.852884 3.302498 2.531085 2.311525 18 H 4.534083 3.656170 4.175388 3.385344 2.822689 19 O 4.806387 4.806260 5.078409 5.723094 3.683603 20 O 5.956119 5.941609 6.290177 6.782588 4.693319 6 7 8 9 10 6 H 0.000000 7 C 2.148570 0.000000 8 H 3.049440 1.090925 0.000000 9 H 2.472144 1.089933 1.754380 0.000000 10 C 2.759636 1.522287 2.160913 2.132177 0.000000 11 H 2.416921 2.162586 3.037786 2.656261 1.090230 12 C 3.855604 2.560864 2.638922 3.402815 1.510587 13 H 3.713361 2.822469 2.847472 3.840528 2.134130 14 H 4.517319 2.801536 2.472045 3.554821 2.145600 15 H 4.574879 3.489736 3.679301 4.211681 2.146095 16 O 2.046898 2.351026 2.609482 3.284282 2.904750 17 O 2.490511 3.625043 3.964319 4.409617 4.158913 18 H 2.746607 3.992993 4.445210 4.815541 4.185354 19 O 3.784561 2.374970 2.886547 2.346096 1.466047 20 O 4.604775 3.547791 4.099888 3.570953 2.295306 11 12 13 14 15 11 H 0.000000 12 C 2.155507 0.000000 13 H 2.512285 1.087034 0.000000 14 H 3.055819 1.089458 1.766771 0.000000 15 H 2.467012 1.087254 1.773217 1.773005 0.000000 16 O 2.964658 3.175627 2.545244 3.696512 4.058984 17 O 3.946157 4.455239 3.701393 5.064922 5.215560 18 H 3.783372 4.383066 3.582649 5.142940 4.974430 19 O 2.042428 2.424144 3.366946 2.677341 2.672653 20 O 2.436335 2.873763 3.844669 3.281146 2.596836 16 17 18 19 20 16 O 0.000000 17 O 1.426525 0.000000 18 H 1.867957 0.960329 0.000000 19 O 4.303999 5.552274 5.599555 0.000000 20 O 5.161876 6.316379 6.183815 1.297667 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 -2.038816 2.525874 -0.112463 2 6 0 -2.320347 1.526959 0.218288 3 1 0 -2.411088 1.530697 1.303811 4 1 0 -3.287361 1.282203 -0.212600 5 6 0 -1.273501 0.522263 -0.217584 6 1 0 -1.171975 0.538492 -1.307506 7 6 0 0.082801 0.792699 0.417970 8 1 0 -0.011029 0.752989 1.504127 9 1 0 0.357159 1.814719 0.156901 10 6 0 1.192927 -0.135349 -0.055004 11 1 0 1.031722 -0.430435 -1.092086 12 6 0 1.436705 -1.343906 0.817828 13 1 0 0.541492 -1.960155 0.839548 14 1 0 1.667015 -1.031701 1.835867 15 1 0 2.266335 -1.929489 0.429333 16 8 0 -1.624855 -0.804053 0.169742 17 8 0 -2.803124 -1.180336 -0.540937 18 1 0 -2.464156 -1.876976 -1.108410 19 8 0 2.403516 0.691276 -0.076480 20 8 0 3.375612 0.119086 -0.718013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0641589 0.7846687 0.6880139 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 489.9478465092 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 = 489.9363368103 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001963 -0.000540 0.000849 Ang= -0.25 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) = -497.864321118 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 -0.000031902 -0.000595688 -0.000114660 2 6 -0.000004570 -0.000295863 0.000098675 3 1 0.000176601 -0.000077897 0.000642512 4 1 0.000493656 0.000187222 -0.000187604 5 6 0.000022717 0.000552772 -0.000615761 6 1 -0.000153005 -0.000180040 -0.000846500 7 6 0.000160185 0.000478690 -0.000090771 8 1 -0.000008219 -0.000006221 0.000609870 9 1 0.000039604 -0.000585468 -0.000110662 10 6 -0.000662893 -0.000277665 -0.000269573 11 1 0.000314941 0.000370423 -0.000635870 12 6 0.000176410 0.000108388 -0.000002829 13 1 0.000576065 0.000384163 0.000034890 14 1 -0.000135309 -0.000091492 0.000602995 15 1 -0.000397714 0.000343114 -0.000151434 16 8 0.000347332 0.000973461 0.000107415 17 8 -0.000183550 -0.002004714 0.001817569 18 1 -0.000972903 0.001124956 -0.001118608 19 8 0.000672710 -0.000850502 0.000590704 20 8 -0.000430155 0.000442360 -0.000360360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004714 RMS 0.000578171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001819315 RMS 0.000423596 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-04 DEPred=-2.59D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 7.1597D-01 2.5746D-01 Trust test= 8.35D-01 RLast= 8.58D-02 DXMaxT set to 4.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00333 0.00423 0.00479 0.00487 Eigenvalues --- 0.00574 0.01170 0.03364 0.03724 0.04306 Eigenvalues --- 0.04813 0.04880 0.05094 0.05664 0.05723 Eigenvalues --- 0.05737 0.05846 0.07462 0.07926 0.08567 Eigenvalues --- 0.12395 0.15709 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16043 0.16780 0.17434 Eigenvalues --- 0.19196 0.19840 0.22229 0.24386 0.25106 Eigenvalues --- 0.29112 0.29597 0.29999 0.30441 0.33713 Eigenvalues --- 0.34016 0.34039 0.34084 0.34111 0.34166 Eigenvalues --- 0.34248 0.34326 0.34409 0.34433 0.36201 Eigenvalues --- 0.37489 0.40274 0.54104 0.59784 RFO step: Lambda=-7.38432102D-05 EMin= 3.19681920D-03 Quartic linear search produced a step of -0.12884. Iteration 1 RMS(Cart)= 0.01555377 RMS(Int)= 0.00048949 Iteration 2 RMS(Cart)= 0.00049459 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00059 0.00023 0.00107 0.00130 2.05970 R2 2.05851 0.00065 0.00021 0.00127 0.00148 2.05999 R3 2.05337 0.00056 0.00019 0.00104 0.00123 2.05460 R4 2.86297 0.00108 -0.00007 0.00337 0.00330 2.86627 R5 2.06880 0.00086 0.00004 0.00216 0.00220 2.07100 R6 2.87625 -0.00024 -0.00041 0.00024 -0.00017 2.87608 R7 2.69416 0.00011 0.00047 -0.00065 -0.00018 2.69398 R8 2.06155 0.00061 0.00016 0.00125 0.00141 2.06296 R9 2.05967 0.00057 0.00023 0.00101 0.00124 2.06091 R10 2.87671 0.00024 -0.00038 0.00159 0.00121 2.87792 R11 2.06024 0.00075 0.00006 0.00181 0.00187 2.06211 R12 2.85460 0.00084 -0.00024 0.00297 0.00274 2.85733 R13 2.77043 0.00002 0.00089 -0.00166 -0.00077 2.76966 R14 2.05420 0.00069 0.00033 0.00111 0.00144 2.05564 R15 2.05878 0.00062 0.00019 0.00121 0.00140 2.06018 R16 2.05461 0.00054 0.00021 0.00097 0.00118 2.05580 R17 2.69574 -0.00154 0.00188 -0.00727 -0.00539 2.69035 R18 1.81476 0.00182 0.00051 0.00203 0.00254 1.81730 R19 2.45223 0.00070 0.00131 -0.00161 -0.00029 2.45194 A1 1.89755 -0.00014 0.00012 -0.00063 -0.00051 1.89705 A2 1.89249 -0.00004 0.00012 -0.00046 -0.00034 1.89215 A3 1.92006 0.00021 -0.00002 0.00139 0.00137 1.92143 A4 1.89844 -0.00008 0.00004 -0.00092 -0.00089 1.89755 A5 1.92467 0.00018 0.00023 0.00050 0.00073 1.92539 A6 1.92994 -0.00013 -0.00048 0.00006 -0.00041 1.92953 A7 1.91844 -0.00016 0.00068 -0.00018 0.00051 1.91894 A8 1.95818 0.00031 0.00004 0.00026 0.00031 1.95849 A9 1.94818 0.00032 -0.00002 0.00071 0.00070 1.94887 A10 1.90757 0.00008 0.00059 -0.00037 0.00022 1.90779 A11 1.88296 0.00023 0.00034 0.00168 0.00202 1.88498 A12 1.84571 -0.00080 -0.00170 -0.00211 -0.00381 1.84189 A13 1.90989 0.00019 0.00006 -0.00053 -0.00046 1.90942 A14 1.86596 0.00008 0.00023 0.00029 0.00052 1.86648 A15 1.99520 -0.00055 -0.00099 -0.00027 -0.00127 1.99393 A16 1.86948 -0.00011 0.00035 -0.00058 -0.00024 1.86924 A17 1.92823 0.00007 -0.00001 -0.00087 -0.00088 1.92735 A18 1.88985 0.00034 0.00046 0.00202 0.00248 1.89233 A19 1.93129 0.00015 0.00062 -0.00152 -0.00090 1.93038 A20 2.01076 -0.00024 -0.00018 -0.00147 -0.00165 2.00911 A21 1.83691 -0.00028 -0.00092 0.00051 -0.00040 1.83651 A22 1.93580 -0.00011 0.00023 -0.00165 -0.00142 1.93438 A23 1.83462 0.00010 0.00038 0.00209 0.00247 1.83709 A24 1.90320 0.00041 -0.00018 0.00265 0.00247 1.90567 A25 1.90943 -0.00004 -0.00027 0.00025 -0.00002 1.90942 A26 1.92280 0.00012 0.00015 0.00041 0.00056 1.92335 A27 1.92579 0.00008 -0.00022 0.00096 0.00074 1.92653 A28 1.89429 -0.00005 0.00013 -0.00069 -0.00056 1.89373 A29 1.90732 -0.00003 0.00011 -0.00050 -0.00039 1.90693 A30 1.90385 -0.00008 0.00010 -0.00046 -0.00036 1.90349 A31 1.88978 -0.00107 -0.00258 0.00163 -0.00094 1.88883 A32 1.76623 -0.00057 -0.00322 0.00358 0.00036 1.76659 A33 1.95757 -0.00040 -0.00212 0.00305 0.00093 1.95850 D1 -1.02782 0.00008 0.00062 0.00088 0.00150 -1.02632 D2 1.09857 0.00029 0.00189 0.00046 0.00235 1.10092 D3 -3.11647 -0.00030 -0.00025 -0.00157 -0.00181 -3.11829 D4 -3.12072 0.00002 0.00034 0.00046 0.00080 -3.11992 D5 -0.99433 0.00022 0.00161 0.00003 0.00165 -0.99268 D6 1.07382 -0.00036 -0.00053 -0.00199 -0.00252 1.07130 D7 1.06213 0.00009 0.00046 0.00124 0.00170 1.06383 D8 -3.09467 0.00029 0.00173 0.00082 0.00255 -3.09212 D9 -1.02652 -0.00029 -0.00041 -0.00120 -0.00162 -1.02814 D10 1.03285 0.00002 -0.00196 -0.00710 -0.00906 1.02379 D11 -0.98618 0.00001 -0.00253 -0.00629 -0.00882 -0.99500 D12 -3.07729 -0.00014 -0.00266 -0.00887 -0.01152 -3.08882 D13 -3.11776 0.00008 -0.00064 -0.00740 -0.00805 -3.12581 D14 1.14639 0.00007 -0.00121 -0.00660 -0.00781 1.13858 D15 -0.94472 -0.00008 -0.00134 -0.00917 -0.01052 -0.95523 D16 -1.09487 -0.00003 -0.00086 -0.00674 -0.00760 -1.10247 D17 -3.11391 -0.00005 -0.00142 -0.00594 -0.00736 -3.12127 D18 1.07817 -0.00020 -0.00156 -0.00851 -0.01006 1.06811 D19 1.14074 0.00000 0.00005 -0.00060 -0.00054 1.14020 D20 -0.96872 -0.00015 -0.00101 -0.00192 -0.00293 -0.97165 D21 -3.00830 0.00005 -0.00099 -0.00123 -0.00222 -3.01052 D22 0.56034 0.00000 0.00176 0.01014 0.01189 0.57223 D23 -1.65281 0.00022 0.00104 0.01494 0.01598 -1.63683 D24 2.53351 0.00004 0.00200 0.01213 0.01414 2.54765 D25 2.72359 -0.00011 0.00109 0.00853 0.00962 2.73321 D26 0.51044 0.00011 0.00037 0.01334 0.01371 0.52415 D27 -1.58642 -0.00007 0.00133 0.01053 0.01187 -1.57455 D28 -1.51734 0.00000 0.00177 0.00853 0.01030 -1.50705 D29 2.55270 0.00023 0.00105 0.01334 0.01439 2.56708 D30 0.45583 0.00004 0.00201 0.01053 0.01254 0.46838 D31 1.07943 0.00003 0.00081 -0.00331 -0.00250 1.07694 D32 -1.00162 0.00005 0.00073 -0.00287 -0.00214 -1.00376 D33 -3.10481 0.00002 0.00064 -0.00318 -0.00253 -3.10734 D34 -1.13142 0.00012 -0.00010 0.00144 0.00134 -1.13008 D35 3.07072 0.00014 -0.00019 0.00189 0.00170 3.07241 D36 0.96753 0.00011 -0.00027 0.00158 0.00130 0.96883 D37 3.13952 -0.00018 -0.00060 -0.00170 -0.00230 3.13723 D38 1.05847 -0.00016 -0.00068 -0.00126 -0.00194 1.05653 D39 -1.04472 -0.00019 -0.00076 -0.00157 -0.00233 -1.04705 D40 -2.90917 -0.00012 0.00024 -0.00291 -0.00267 -2.91184 D41 -0.86899 -0.00003 0.00071 -0.00347 -0.00277 -0.87176 D42 1.20749 0.00010 0.00110 -0.00295 -0.00184 1.20565 D43 1.97511 -0.00042 0.00482 -0.07662 -0.07179 1.90332 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.065282 0.001800 NO RMS Displacement 0.015553 0.001200 NO Predicted change in Energy=-4.221294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.058005 -2.516509 -0.104569 2 6 0 2.327756 -1.516198 0.233951 3 1 0 2.408048 -1.525063 1.321053 4 1 0 3.297979 -1.261682 -0.185566 5 6 0 1.277245 -0.515531 -0.208393 6 1 0 1.185905 -0.527444 -1.300441 7 6 0 -0.083122 -0.796619 0.413486 8 1 0 0.002831 -0.769194 1.501422 9 1 0 -0.353431 -1.816842 0.138788 10 6 0 -1.190407 0.137635 -0.055981 11 1 0 -1.026500 0.437004 -1.092452 12 6 0 -1.425718 1.345991 0.821947 13 1 0 -0.525705 1.956510 0.845223 14 1 0 -1.657390 1.032260 1.840004 15 1 0 -2.251955 1.939377 0.436319 16 8 0 1.612895 0.811116 0.191192 17 8 0 2.794495 1.199239 -0.501648 18 1 0 2.445118 1.850215 -1.117264 19 8 0 -2.403545 -0.684471 -0.079207 20 8 0 -3.375671 -0.106520 -0.715194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089947 0.000000 3 H 1.771410 1.090099 0.000000 4 H 1.765981 1.087247 1.769534 0.000000 5 C 2.150414 1.516765 2.153387 2.154212 0.000000 6 H 2.479324 2.153095 3.059593 2.498581 1.095927 7 C 2.794786 2.522372 2.749589 3.465111 1.521954 8 H 3.139436 2.751322 2.527636 3.734498 2.147543 9 H 2.522654 2.699668 3.018055 3.707588 2.114959 10 C 4.195119 3.898294 4.196388 4.703243 2.557179 11 H 4.383301 4.101875 4.633663 4.733824 2.645019 12 C 5.283339 4.756725 4.815581 5.488930 3.439895 13 H 5.252197 4.536033 4.577628 5.102926 3.236005 14 H 5.493568 4.995541 4.830839 5.824156 3.899188 15 H 6.222800 5.740706 5.873733 6.437025 4.347123 16 O 3.370265 2.435004 2.714146 2.697767 1.425595 17 O 3.808789 2.851762 3.300515 2.531706 2.308350 18 H 4.499299 3.629365 4.164045 3.358472 2.790471 19 O 4.823114 4.814047 5.081215 5.731654 3.686929 20 O 5.975429 5.951231 6.293646 6.793564 4.698273 6 7 8 9 10 6 H 0.000000 7 C 2.149519 0.000000 8 H 3.050991 1.091671 0.000000 9 H 2.470523 1.090587 1.755353 0.000000 10 C 2.763670 1.522928 2.161402 2.135051 0.000000 11 H 2.422428 2.163247 3.040167 2.654957 1.091220 12 C 3.851606 2.561286 2.641296 3.408815 1.512036 13 H 3.701826 2.821702 2.852965 3.842775 2.135955 14 H 4.514355 2.803225 2.473097 3.565365 2.147832 15 H 4.573885 3.491423 3.681693 4.219253 2.148375 16 O 2.049155 2.347489 2.608905 3.282583 2.893644 17 O 2.491399 3.619614 3.959849 4.406398 4.147899 18 H 2.696746 3.967484 4.436618 4.780884 4.156477 19 O 3.794762 2.374802 2.880314 2.352180 1.465640 20 O 4.618189 3.548385 4.094729 3.576090 2.295551 11 12 13 14 15 11 H 0.000000 12 C 2.156515 0.000000 13 H 2.512823 1.087795 0.000000 14 H 3.058047 1.090201 1.767637 0.000000 15 H 2.469009 1.087881 1.774101 1.773894 0.000000 16 O 2.958734 3.149145 2.512627 3.669094 4.033625 17 O 3.940819 4.425341 3.662138 5.032942 5.185967 18 H 3.748321 4.358687 3.562084 5.122993 4.948138 19 O 2.044658 2.427138 3.369812 2.680910 2.678306 20 O 2.440563 2.876615 3.848806 3.283039 2.602771 16 17 18 19 20 16 O 0.000000 17 O 1.423673 0.000000 18 H 1.866649 0.961674 0.000000 19 O 4.294378 5.544947 5.568818 0.000000 20 O 5.152610 6.310433 6.154028 1.297512 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 -2.056164 2.524138 -0.114684 2 6 0 -2.327981 1.522536 0.218321 3 1 0 -2.414139 1.527022 1.305001 4 1 0 -3.295986 1.269976 -0.207455 5 6 0 -1.275339 0.523391 -0.222394 6 1 0 -1.178101 0.539701 -1.313877 7 6 0 0.081719 0.801601 0.407952 8 1 0 -0.010114 0.769794 1.495289 9 1 0 0.353754 1.822856 0.138851 10 6 0 1.191297 -0.131037 -0.059309 11 1 0 1.032916 -0.426165 -1.097854 12 6 0 1.421572 -1.342999 0.814976 13 1 0 0.521299 -1.953371 0.830920 14 1 0 1.647820 -1.033453 1.835530 15 1 0 2.249736 -1.935037 0.431413 16 8 0 -1.613462 -0.804774 0.169997 17 8 0 -2.791398 -1.189778 -0.530777 18 1 0 -2.438859 -1.838349 -1.147129 19 8 0 2.404741 0.690837 -0.072656 20 8 0 3.380147 0.115209 -0.705722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0703056 0.7868409 0.6890346 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 490.2111769670 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 = 490.1996364512 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000530 0.000651 -0.000389 Ang= 0.11 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) = -497.864363549 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 -0.000055866 -0.000111560 -0.000033118 2 6 -0.000091370 -0.000046937 -0.000056594 3 1 -0.000007146 0.000023725 0.000112728 4 1 0.000076590 0.000108651 -0.000055942 5 6 -0.000201046 -0.000190317 0.000173036 6 1 -0.000025000 -0.000069577 -0.000193485 7 6 -0.000160106 -0.000082944 0.000101361 8 1 -0.000046344 -0.000008317 0.000127356 9 1 -0.000056011 -0.000128071 -0.000052766 10 6 -0.000142766 0.000192356 -0.000213396 11 1 0.000006210 0.000072708 -0.000147689 12 6 -0.000016957 0.000038128 0.000023223 13 1 0.000125025 -0.000018038 -0.000032231 14 1 -0.000055082 -0.000040037 0.000120772 15 1 -0.000148023 0.000015140 -0.000054495 16 8 0.000326967 0.000060282 -0.000055169 17 8 0.000150067 -0.000161298 0.000507248 18 1 -0.000065958 0.000508076 -0.000511603 19 8 0.000898998 -0.000776449 0.000711154 20 8 -0.000512183 0.000614478 -0.000470392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898998 RMS 0.000264981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000887967 RMS 0.000180802 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.24D-05 DEPred=-4.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 7.1597D-01 2.6187D-01 Trust test= 1.01D+00 RLast= 8.73D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00320 0.00330 0.00423 0.00487 0.00492 Eigenvalues --- 0.00575 0.01169 0.03394 0.03845 0.04322 Eigenvalues --- 0.04806 0.04899 0.05025 0.05656 0.05711 Eigenvalues --- 0.05732 0.05844 0.07488 0.07899 0.08570 Eigenvalues --- 0.12364 0.15190 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16145 0.16778 0.17358 Eigenvalues --- 0.19334 0.19954 0.22149 0.23873 0.26284 Eigenvalues --- 0.29130 0.29768 0.30062 0.31387 0.33615 Eigenvalues --- 0.33923 0.34017 0.34052 0.34091 0.34120 Eigenvalues --- 0.34183 0.34320 0.34366 0.34414 0.35922 Eigenvalues --- 0.37869 0.41375 0.52081 0.60306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.25691485D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96695 0.03305 Iteration 1 RMS(Cart)= 0.00258481 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05970 0.00013 -0.00004 0.00050 0.00046 2.06016 R2 2.05999 0.00011 -0.00005 0.00049 0.00044 2.06043 R3 2.05460 0.00012 -0.00004 0.00046 0.00042 2.05502 R4 2.86627 -0.00005 -0.00011 0.00025 0.00014 2.86641 R5 2.07100 0.00020 -0.00007 0.00083 0.00075 2.07175 R6 2.87608 0.00017 0.00001 0.00041 0.00042 2.87649 R7 2.69398 0.00046 0.00001 0.00102 0.00102 2.69501 R8 2.06296 0.00012 -0.00005 0.00051 0.00047 2.06343 R9 2.06091 0.00015 -0.00004 0.00055 0.00051 2.06142 R10 2.87792 -0.00003 -0.00004 -0.00003 -0.00007 2.87785 R11 2.06211 0.00016 -0.00006 0.00068 0.00062 2.06273 R12 2.85733 0.00004 -0.00009 0.00044 0.00035 2.85768 R13 2.76966 -0.00023 0.00003 -0.00080 -0.00077 2.76889 R14 2.05564 0.00009 -0.00005 0.00044 0.00039 2.05602 R15 2.06018 0.00014 -0.00005 0.00055 0.00050 2.06068 R16 2.05580 0.00014 -0.00004 0.00052 0.00048 2.05628 R17 2.69035 0.00017 0.00018 -0.00041 -0.00023 2.69012 R18 1.81730 0.00070 -0.00008 0.00155 0.00147 1.81877 R19 2.45194 0.00089 0.00001 0.00126 0.00127 2.45322 A1 1.89705 0.00002 0.00002 0.00015 0.00016 1.89721 A2 1.89215 0.00006 0.00001 0.00045 0.00046 1.89261 A3 1.92143 0.00000 -0.00005 0.00030 0.00026 1.92169 A4 1.89755 0.00005 0.00003 -0.00002 0.00001 1.89756 A5 1.92539 -0.00002 -0.00002 -0.00009 -0.00012 1.92528 A6 1.92953 -0.00011 0.00001 -0.00076 -0.00075 1.92877 A7 1.91894 0.00000 -0.00002 -0.00049 -0.00051 1.91844 A8 1.95849 -0.00009 -0.00001 -0.00046 -0.00047 1.95802 A9 1.94887 -0.00005 -0.00002 -0.00004 -0.00006 1.94881 A10 1.90779 0.00000 -0.00001 -0.00010 -0.00011 1.90768 A11 1.88498 0.00000 -0.00007 0.00080 0.00073 1.88571 A12 1.84189 0.00013 0.00013 0.00037 0.00050 1.84239 A13 1.90942 0.00005 0.00002 0.00072 0.00074 1.91016 A14 1.86648 -0.00001 -0.00002 -0.00023 -0.00025 1.86623 A15 1.99393 0.00000 0.00004 -0.00022 -0.00018 1.99376 A16 1.86924 0.00000 0.00001 -0.00005 -0.00005 1.86920 A17 1.92735 -0.00002 0.00003 0.00002 0.00005 1.92740 A18 1.89233 -0.00003 -0.00008 -0.00026 -0.00034 1.89199 A19 1.93038 0.00004 0.00003 0.00077 0.00080 1.93118 A20 2.00911 0.00013 0.00005 0.00008 0.00013 2.00925 A21 1.83651 -0.00022 0.00001 -0.00195 -0.00194 1.83457 A22 1.93438 -0.00006 0.00005 0.00020 0.00025 1.93463 A23 1.83709 0.00007 -0.00008 0.00093 0.00085 1.83794 A24 1.90567 0.00004 -0.00008 -0.00007 -0.00016 1.90551 A25 1.90942 -0.00011 0.00000 -0.00061 -0.00061 1.90881 A26 1.92335 0.00002 -0.00002 0.00014 0.00013 1.92348 A27 1.92653 -0.00005 -0.00002 -0.00023 -0.00025 1.92628 A28 1.89373 0.00005 0.00002 0.00023 0.00024 1.89397 A29 1.90693 0.00009 0.00001 0.00061 0.00063 1.90755 A30 1.90349 0.00000 0.00001 -0.00014 -0.00012 1.90337 A31 1.88883 0.00071 0.00003 0.00240 0.00243 1.89126 A32 1.76659 0.00036 -0.00001 0.00204 0.00203 1.76862 A33 1.95850 -0.00066 -0.00003 -0.00248 -0.00251 1.95599 D1 -1.02632 0.00001 -0.00005 0.00092 0.00088 -1.02544 D2 1.10092 -0.00004 -0.00008 0.00014 0.00006 1.10098 D3 -3.11829 0.00003 0.00006 0.00027 0.00033 -3.11795 D4 -3.11992 0.00000 -0.00003 0.00061 0.00058 -3.11934 D5 -0.99268 -0.00006 -0.00005 -0.00018 -0.00024 -0.99292 D6 1.07130 0.00002 0.00008 -0.00005 0.00004 1.07133 D7 1.06383 0.00003 -0.00006 0.00119 0.00113 1.06497 D8 -3.09212 -0.00003 -0.00008 0.00040 0.00032 -3.09180 D9 -1.02814 0.00005 0.00005 0.00054 0.00059 -1.02755 D10 1.02379 0.00002 0.00030 0.00154 0.00184 1.02563 D11 -0.99500 0.00000 0.00029 0.00136 0.00165 -0.99336 D12 -3.08882 0.00004 0.00038 0.00197 0.00235 -3.08646 D13 -3.12581 -0.00003 0.00027 0.00054 0.00080 -3.12501 D14 1.13858 -0.00005 0.00026 0.00036 0.00061 1.13919 D15 -0.95523 -0.00002 0.00035 0.00097 0.00132 -0.95392 D16 -1.10247 0.00004 0.00025 0.00161 0.00186 -1.10061 D17 -3.12127 0.00002 0.00024 0.00143 0.00167 -3.11959 D18 1.06811 0.00006 0.00033 0.00204 0.00238 1.07048 D19 1.14020 -0.00003 0.00002 -0.00306 -0.00305 1.13715 D20 -0.97165 -0.00001 0.00010 -0.00296 -0.00286 -0.97451 D21 -3.01052 -0.00008 0.00007 -0.00341 -0.00334 -3.01386 D22 0.57223 -0.00001 -0.00039 0.00062 0.00022 0.57245 D23 -1.63683 -0.00006 -0.00053 -0.00039 -0.00092 -1.63775 D24 2.54765 -0.00003 -0.00047 0.00102 0.00056 2.54821 D25 2.73321 0.00005 -0.00032 0.00143 0.00111 2.73432 D26 0.52415 -0.00001 -0.00045 0.00042 -0.00003 0.52412 D27 -1.57455 0.00003 -0.00039 0.00183 0.00144 -1.57311 D28 -1.50705 0.00002 -0.00034 0.00122 0.00088 -1.50616 D29 2.56708 -0.00003 -0.00048 0.00022 -0.00026 2.56682 D30 0.46838 0.00000 -0.00041 0.00163 0.00122 0.46959 D31 1.07694 0.00009 0.00008 0.00120 0.00129 1.07822 D32 -1.00376 0.00009 0.00007 0.00121 0.00128 -1.00247 D33 -3.10734 0.00011 0.00008 0.00144 0.00152 -3.10582 D34 -1.13008 -0.00001 -0.00004 -0.00009 -0.00014 -1.13022 D35 3.07241 -0.00002 -0.00006 -0.00008 -0.00014 3.07227 D36 0.96883 0.00000 -0.00004 0.00014 0.00009 0.96892 D37 3.13723 -0.00009 0.00008 -0.00129 -0.00121 3.13601 D38 1.05653 -0.00009 0.00006 -0.00128 -0.00122 1.05532 D39 -1.04705 -0.00007 0.00008 -0.00106 -0.00098 -1.04803 D40 -2.91184 0.00001 0.00009 -0.00300 -0.00292 -2.91476 D41 -0.87176 -0.00001 0.00009 -0.00259 -0.00250 -0.87426 D42 1.20565 -0.00003 0.00006 -0.00188 -0.00182 1.20383 D43 1.90332 0.00002 0.00237 -0.00730 -0.00493 1.89839 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.012222 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-5.077215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.056444 -2.516926 -0.106742 2 6 0 2.327004 -1.516819 0.232520 3 1 0 2.407807 -1.526409 1.319813 4 1 0 3.297219 -1.261923 -0.187362 5 6 0 1.277149 -0.514808 -0.208596 6 1 0 1.185139 -0.526716 -1.300989 7 6 0 -0.083148 -0.795825 0.414009 8 1 0 0.002387 -0.767783 1.502210 9 1 0 -0.353233 -1.816512 0.139740 10 6 0 -1.190753 0.137504 -0.056426 11 1 0 -1.027861 0.436080 -1.093631 12 6 0 -1.427347 1.346387 0.820749 13 1 0 -0.527715 1.957883 0.842669 14 1 0 -1.658123 1.033212 1.839464 15 1 0 -2.254999 1.938129 0.434903 16 8 0 1.614503 0.811728 0.191849 17 8 0 2.798197 1.200655 -0.496703 18 1 0 2.451586 1.849904 -1.116907 19 8 0 -2.401946 -0.686813 -0.076881 20 8 0 -3.375475 -0.107674 -0.711015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090191 0.000000 3 H 1.771903 1.090333 0.000000 4 H 1.766651 1.087470 1.769911 0.000000 5 C 2.150849 1.516840 2.153545 2.153907 0.000000 6 H 2.479180 2.153092 3.059886 2.498315 1.096325 7 C 2.794857 2.522222 2.749380 3.464936 1.522175 8 H 3.141238 2.752637 2.528799 3.735606 2.148458 9 H 2.521483 2.698535 3.016632 3.706800 2.115163 10 C 4.194379 3.898061 4.196697 4.702917 2.557187 11 H 4.382594 4.102147 4.634640 4.734011 2.645854 12 C 5.284149 4.758058 4.817720 5.490091 3.440625 13 H 5.253872 4.538199 4.580965 5.104727 3.236803 14 H 5.494470 4.996614 4.832544 5.825039 3.899581 15 H 6.223297 5.742157 5.876040 6.438530 4.348225 16 O 3.371114 2.435456 2.714502 2.697289 1.426136 17 O 3.810863 2.852798 3.299851 2.531602 2.310716 18 H 4.499530 3.629228 4.164014 3.355982 2.792167 19 O 4.819486 4.811195 5.078326 5.729175 3.685468 20 O 5.972887 5.949303 6.291535 6.792006 4.697349 6 7 8 9 10 6 H 0.000000 7 C 2.149928 0.000000 8 H 3.052039 1.091918 0.000000 9 H 2.471005 1.090859 1.755740 0.000000 10 C 2.763148 1.522892 2.161590 2.134971 0.000000 11 H 2.422260 2.164036 3.041232 2.655278 1.091547 12 C 3.851672 2.561519 2.641636 3.409021 1.512221 13 H 3.701671 2.822108 2.853989 3.843255 2.135830 14 H 4.514417 2.803184 2.472775 3.565491 2.148285 15 H 4.574203 3.491686 3.681969 4.219143 2.148552 16 O 2.050452 2.348531 2.609754 3.283649 2.895803 17 O 2.496526 3.621806 3.960676 4.409067 4.151608 18 H 2.699277 3.970952 4.439666 4.784222 4.162159 19 O 3.793581 2.372695 2.877655 2.349547 1.465232 20 O 4.617669 3.546639 4.091951 3.574613 2.293820 11 12 13 14 15 11 H 0.000000 12 C 2.157105 0.000000 13 H 2.513024 1.088000 0.000000 14 H 3.058896 1.090466 1.768173 0.000000 15 H 2.469501 1.088137 1.774872 1.774240 0.000000 16 O 2.962374 3.151860 2.515220 3.670663 4.037437 17 O 3.947102 4.428559 3.664560 5.034332 5.191006 18 H 3.755795 4.365107 3.567609 5.128042 4.956595 19 O 2.045184 2.426826 3.369380 2.680323 2.678401 20 O 2.439949 2.873290 3.845802 3.279613 2.598828 16 17 18 19 20 16 O 0.000000 17 O 1.423552 0.000000 18 H 1.868518 0.962453 0.000000 19 O 4.295311 5.547997 5.574348 0.000000 20 O 5.153672 6.314418 6.160478 1.298186 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 -2.052652 2.525806 -0.115160 2 6 0 -2.325769 1.524296 0.217857 3 1 0 -2.412110 1.528678 1.304758 4 1 0 -3.294042 1.272270 -0.208198 5 6 0 -1.274510 0.523540 -0.222764 6 1 0 -1.176920 0.540670 -1.314603 7 6 0 0.082826 0.800369 0.408125 8 1 0 -0.008282 0.767119 1.495726 9 1 0 0.355153 1.822144 0.140197 10 6 0 1.192041 -0.131612 -0.061187 11 1 0 1.034194 -0.425012 -1.100647 12 6 0 1.423154 -1.344940 0.811301 13 1 0 0.522914 -1.955765 0.825664 14 1 0 1.648990 -1.036910 1.832687 15 1 0 2.252271 -1.935510 0.426808 16 8 0 -1.615003 -0.804635 0.169509 17 8 0 -2.795492 -1.189204 -0.526949 18 1 0 -2.446261 -1.835731 -1.148524 19 8 0 2.404006 0.691758 -0.071464 20 8 0 3.380276 0.114872 -0.703434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0717501 0.7866570 0.6885917 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 490.1463115818 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 = 490.1347723340 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 -0.000121 0.000207 Ang= -0.04 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) = -497.864368053 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000007529 0.000055574 0.000005750 2 6 0.000037830 0.000000575 -0.000020303 3 1 -0.000009210 0.000008411 -0.000040211 4 1 -0.000022642 0.000002335 0.000018283 5 6 0.000049953 -0.000187075 0.000044501 6 1 -0.000009699 0.000022127 0.000035386 7 6 0.000107304 0.000054888 0.000007790 8 1 0.000001642 0.000008790 -0.000053074 9 1 0.000014382 0.000045418 -0.000019183 10 6 -0.000021290 -0.000020441 0.000083421 11 1 -0.000023615 -0.000029270 0.000074289 12 6 0.000028958 0.000073020 -0.000001469 13 1 -0.000001017 -0.000040277 -0.000008125 14 1 0.000007060 -0.000003897 -0.000049690 15 1 0.000026177 -0.000044310 0.000008896 16 8 -0.000011898 0.000065664 -0.000027264 17 8 -0.000031105 -0.000013458 -0.000012208 18 1 -0.000004893 -0.000045801 0.000047781 19 8 0.000285191 -0.000075171 0.000118208 20 8 -0.000415600 0.000122897 -0.000212781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415600 RMS 0.000085822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000470344 RMS 0.000064327 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.50D-06 DEPred=-5.08D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 7.1597D-01 3.6801D-02 Trust test= 8.87D-01 RLast= 1.23D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00313 0.00327 0.00422 0.00486 0.00493 Eigenvalues --- 0.00576 0.01147 0.03393 0.03857 0.04379 Eigenvalues --- 0.04819 0.04927 0.05129 0.05654 0.05712 Eigenvalues --- 0.05732 0.05846 0.07495 0.07904 0.08569 Eigenvalues --- 0.12372 0.15200 0.15985 0.16000 0.16000 Eigenvalues --- 0.16014 0.16036 0.16106 0.16756 0.17335 Eigenvalues --- 0.19365 0.20036 0.22270 0.24183 0.28338 Eigenvalues --- 0.29624 0.29907 0.30325 0.31666 0.33644 Eigenvalues --- 0.34011 0.34038 0.34087 0.34115 0.34156 Eigenvalues --- 0.34286 0.34352 0.34412 0.35804 0.36749 Eigenvalues --- 0.37934 0.41530 0.49999 0.58978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.98956901D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89552 0.11854 -0.01407 Iteration 1 RMS(Cart)= 0.00167860 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00005 -0.00003 -0.00006 -0.00009 2.06007 R2 2.06043 -0.00004 -0.00003 -0.00004 -0.00007 2.06037 R3 2.05502 -0.00003 -0.00003 0.00000 -0.00003 2.05499 R4 2.86641 -0.00006 0.00003 -0.00020 -0.00017 2.86624 R5 2.07175 -0.00003 -0.00005 0.00002 -0.00002 2.07173 R6 2.87649 -0.00005 -0.00005 -0.00004 -0.00009 2.87640 R7 2.69501 0.00000 -0.00011 0.00023 0.00012 2.69512 R8 2.06343 -0.00005 -0.00003 -0.00007 -0.00009 2.06333 R9 2.06142 -0.00004 -0.00004 -0.00002 -0.00006 2.06137 R10 2.87785 0.00007 0.00002 0.00016 0.00019 2.87804 R11 2.06273 -0.00008 -0.00004 -0.00012 -0.00016 2.06257 R12 2.85768 -0.00005 0.00000 -0.00014 -0.00014 2.85755 R13 2.76889 0.00008 0.00007 0.00008 0.00014 2.76903 R14 2.05602 -0.00002 -0.00002 -0.00001 -0.00003 2.05599 R15 2.06068 -0.00005 -0.00003 -0.00004 -0.00007 2.06061 R16 2.05628 -0.00005 -0.00003 -0.00004 -0.00007 2.05621 R17 2.69012 -0.00006 -0.00005 -0.00007 -0.00012 2.69000 R18 1.81877 -0.00006 -0.00012 0.00016 0.00005 1.81882 R19 2.45322 0.00047 -0.00014 0.00096 0.00082 2.45404 A1 1.89721 0.00002 -0.00002 0.00013 0.00010 1.89732 A2 1.89261 0.00002 -0.00005 0.00023 0.00017 1.89278 A3 1.92169 -0.00003 -0.00001 -0.00014 -0.00015 1.92154 A4 1.89756 0.00000 -0.00001 0.00003 0.00002 1.89757 A5 1.92528 -0.00001 0.00002 -0.00011 -0.00009 1.92519 A6 1.92877 0.00000 0.00007 -0.00012 -0.00005 1.92872 A7 1.91844 -0.00001 0.00006 -0.00001 0.00005 1.91849 A8 1.95802 0.00008 0.00005 0.00032 0.00038 1.95840 A9 1.94881 0.00000 0.00002 -0.00004 -0.00003 1.94878 A10 1.90768 -0.00002 0.00001 -0.00006 -0.00005 1.90764 A11 1.88571 0.00001 -0.00005 -0.00010 -0.00014 1.88557 A12 1.84239 -0.00006 -0.00011 -0.00012 -0.00023 1.84216 A13 1.91016 -0.00003 -0.00008 -0.00003 -0.00011 1.91005 A14 1.86623 -0.00002 0.00003 -0.00012 -0.00008 1.86615 A15 1.99376 0.00007 0.00000 0.00025 0.00025 1.99400 A16 1.86920 0.00002 0.00000 0.00014 0.00014 1.86934 A17 1.92740 -0.00002 -0.00002 -0.00006 -0.00008 1.92732 A18 1.89199 -0.00002 0.00007 -0.00018 -0.00011 1.89188 A19 1.93118 0.00000 -0.00010 -0.00002 -0.00012 1.93107 A20 2.00925 -0.00006 -0.00004 -0.00009 -0.00013 2.00912 A21 1.83457 0.00006 0.00020 0.00012 0.00032 1.83489 A22 1.93463 0.00001 -0.00005 -0.00017 -0.00021 1.93442 A23 1.83794 -0.00003 -0.00005 -0.00009 -0.00014 1.83780 A24 1.90551 0.00002 0.00005 0.00027 0.00032 1.90583 A25 1.90881 -0.00003 0.00006 -0.00030 -0.00024 1.90857 A26 1.92348 -0.00002 -0.00001 -0.00012 -0.00013 1.92335 A27 1.92628 -0.00002 0.00004 -0.00014 -0.00011 1.92617 A28 1.89397 0.00002 -0.00003 0.00016 0.00013 1.89410 A29 1.90755 0.00003 -0.00007 0.00038 0.00031 1.90787 A30 1.90337 0.00002 0.00001 0.00004 0.00004 1.90341 A31 1.89126 -0.00007 -0.00027 0.00027 0.00001 1.89127 A32 1.76862 -0.00005 -0.00021 0.00011 -0.00009 1.76853 A33 1.95599 0.00027 0.00028 0.00037 0.00065 1.95664 D1 -1.02544 -0.00001 -0.00007 0.00045 0.00038 -1.02506 D2 1.10098 0.00001 0.00003 0.00058 0.00060 1.10158 D3 -3.11795 -0.00001 -0.00006 0.00061 0.00055 -3.11741 D4 -3.11934 -0.00001 -0.00005 0.00045 0.00040 -3.11894 D5 -0.99292 0.00002 0.00005 0.00058 0.00062 -0.99230 D6 1.07133 0.00000 -0.00004 0.00061 0.00057 1.07190 D7 1.06497 0.00000 -0.00009 0.00056 0.00047 1.06543 D8 -3.09180 0.00002 0.00000 0.00069 0.00069 -3.09111 D9 -1.02755 0.00000 -0.00008 0.00072 0.00064 -1.02691 D10 1.02563 -0.00001 -0.00032 0.00009 -0.00023 1.02540 D11 -0.99336 -0.00001 -0.00030 0.00001 -0.00029 -0.99365 D12 -3.08646 -0.00001 -0.00041 0.00017 -0.00024 -3.08670 D13 -3.12501 0.00002 -0.00020 0.00025 0.00005 -3.12496 D14 1.13919 0.00002 -0.00017 0.00016 -0.00001 1.13918 D15 -0.95392 0.00002 -0.00029 0.00032 0.00004 -0.95388 D16 -1.10061 -0.00001 -0.00030 0.00004 -0.00026 -1.10087 D17 -3.11959 -0.00001 -0.00028 -0.00005 -0.00033 -3.11992 D18 1.07048 -0.00001 -0.00039 0.00011 -0.00028 1.07021 D19 1.13715 -0.00003 0.00031 -0.00142 -0.00111 1.13605 D20 -0.97451 -0.00002 0.00026 -0.00131 -0.00105 -0.97557 D21 -3.01386 0.00003 0.00032 -0.00113 -0.00081 -3.01467 D22 0.57245 0.00000 0.00014 0.00203 0.00218 0.57463 D23 -1.63775 0.00003 0.00032 0.00236 0.00268 -1.63507 D24 2.54821 0.00000 0.00014 0.00199 0.00213 2.55033 D25 2.73432 0.00000 0.00002 0.00213 0.00215 2.73647 D26 0.52412 0.00003 0.00020 0.00245 0.00265 0.52676 D27 -1.57311 -0.00001 0.00002 0.00208 0.00210 -1.57102 D28 -1.50616 0.00000 0.00005 0.00216 0.00221 -1.50395 D29 2.56682 0.00003 0.00023 0.00248 0.00271 2.56953 D30 0.46959 -0.00001 0.00005 0.00211 0.00216 0.47175 D31 1.07822 -0.00003 -0.00017 -0.00051 -0.00068 1.07755 D32 -1.00247 -0.00003 -0.00016 -0.00044 -0.00060 -1.00308 D33 -3.10582 -0.00003 -0.00019 -0.00031 -0.00051 -3.10633 D34 -1.13022 0.00000 0.00003 -0.00026 -0.00023 -1.13044 D35 3.07227 0.00000 0.00004 -0.00019 -0.00016 3.07212 D36 0.96892 0.00001 0.00001 -0.00007 -0.00006 0.96887 D37 3.13601 0.00002 0.00009 -0.00021 -0.00012 3.13589 D38 1.05532 0.00002 0.00010 -0.00015 -0.00005 1.05527 D39 -1.04803 0.00003 0.00007 -0.00002 0.00005 -1.04798 D40 -2.91476 -0.00001 0.00027 0.00011 0.00038 -2.91438 D41 -0.87426 0.00001 0.00022 0.00010 0.00032 -0.87394 D42 1.20383 0.00001 0.00016 -0.00001 0.00016 1.20399 D43 1.89839 0.00000 -0.00049 0.00035 -0.00014 1.89824 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005641 0.001800 NO RMS Displacement 0.001679 0.001200 NO Predicted change in Energy=-5.722660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.057439 -2.516361 -0.108000 2 6 0 2.327209 -1.516457 0.232337 3 1 0 2.407349 -1.526889 1.319636 4 1 0 3.297448 -1.260397 -0.186745 5 6 0 1.276925 -0.514886 -0.208443 6 1 0 1.185204 -0.526144 -1.300855 7 6 0 -0.083480 -0.796478 0.413549 8 1 0 0.001819 -0.769018 1.501733 9 1 0 -0.353248 -1.817013 0.138517 10 6 0 -1.191406 0.136825 -0.056503 11 1 0 -1.029541 0.434271 -1.094107 12 6 0 -1.425975 1.346856 0.819510 13 1 0 -0.525643 1.957354 0.839684 14 1 0 -1.655930 1.034918 1.838748 15 1 0 -2.253552 1.938752 0.433852 16 8 0 1.613498 0.811689 0.192755 17 8 0 2.797877 1.201055 -0.494240 18 1 0 2.451748 1.850283 -1.114772 19 8 0 -2.403187 -0.686810 -0.074973 20 8 0 -3.377720 -0.108278 -0.709012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090143 0.000000 3 H 1.771902 1.090299 0.000000 4 H 1.766711 1.087456 1.769881 0.000000 5 C 2.150626 1.516749 2.153378 2.153780 0.000000 6 H 2.478842 2.153037 3.059755 2.498387 1.096313 7 C 2.795272 2.522425 2.749313 3.465003 1.522127 8 H 3.141659 2.752720 2.528656 3.735449 2.148298 9 H 2.522156 2.698886 3.016639 3.707182 2.115037 10 C 4.194883 3.898387 4.196753 4.703084 2.557434 11 H 4.382703 4.102750 4.635139 4.734769 2.646712 12 C 5.283833 4.757071 4.816940 5.488264 3.439250 13 H 5.252099 4.535968 4.579601 5.101323 3.234161 14 H 5.494590 4.995545 4.831415 5.822976 3.898016 15 H 6.223045 5.741294 5.875311 6.436870 4.347086 16 O 3.370972 2.435408 2.714591 2.696895 1.426198 17 O 3.810067 2.852072 3.299142 2.530389 2.310720 18 H 4.498517 3.628382 4.163365 3.354515 2.792072 19 O 4.821362 4.812421 5.078575 5.730509 3.686543 20 O 5.975034 5.951077 6.292447 6.793968 4.699109 6 7 8 9 10 6 H 0.000000 7 C 2.149842 0.000000 8 H 3.051866 1.091868 0.000000 9 H 2.470823 1.090829 1.755769 0.000000 10 C 2.763370 1.522991 2.161582 2.134953 0.000000 11 H 2.422857 2.163978 3.041380 2.654244 1.091465 12 C 3.849978 2.561441 2.642148 3.409481 1.512149 13 H 3.698198 2.821470 2.854756 3.842812 2.135583 14 H 4.512878 2.803178 2.473034 3.566690 2.148100 15 H 4.572742 3.491577 3.682267 4.219496 2.148382 16 O 2.050391 2.348337 2.609515 3.283459 2.895696 17 O 2.496910 3.621662 3.960181 4.408934 4.151936 18 H 2.699290 3.970956 4.439481 4.784119 4.162744 19 O 3.795412 2.373125 2.876945 2.350571 1.465309 20 O 4.620083 3.547644 4.092097 3.575683 2.294736 11 12 13 14 15 11 H 0.000000 12 C 2.156826 0.000000 13 H 2.512616 1.087986 0.000000 14 H 3.058558 1.090427 1.768210 0.000000 15 H 2.469074 1.088098 1.775025 1.774205 0.000000 16 O 2.963800 3.149226 2.511373 3.667190 4.035156 17 O 3.949294 4.425847 3.660208 5.030589 5.188688 18 H 3.758309 4.362525 3.563175 5.124560 4.954383 19 O 2.045082 2.427105 3.369476 2.680498 2.678595 20 O 2.440615 2.874561 3.847029 3.280631 2.600043 16 17 18 19 20 16 O 0.000000 17 O 1.423489 0.000000 18 H 1.868413 0.962477 0.000000 19 O 4.295455 5.548953 5.575699 0.000000 20 O 5.154782 6.316524 6.163059 1.298622 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 -2.053523 2.525661 -0.116480 2 6 0 -2.326095 1.524318 0.217329 3 1 0 -2.411851 1.529270 1.304239 4 1 0 -3.294419 1.271445 -0.208071 5 6 0 -1.274591 0.523891 -0.223141 6 1 0 -1.177205 0.540643 -1.314991 7 6 0 0.082870 0.800838 0.407312 8 1 0 -0.008089 0.767900 1.494886 9 1 0 0.355124 1.822478 0.138911 10 6 0 1.192238 -0.131233 -0.061781 11 1 0 1.035435 -0.423191 -1.101718 12 6 0 1.421005 -1.345983 0.809221 13 1 0 0.519944 -1.955611 0.821611 14 1 0 1.646007 -1.039513 1.831220 15 1 0 2.249949 -1.936784 0.424820 16 8 0 -1.614622 -0.804358 0.169509 17 8 0 -2.795835 -1.188934 -0.525586 18 1 0 -2.447178 -1.835348 -1.147639 19 8 0 2.404958 0.691186 -0.069764 20 8 0 3.382155 0.114864 -0.701712 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0736911 0.7865366 0.6883540 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 490.1349411979 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 = 490.1234007683 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000081 0.000086 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) = -497.864368558 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000001004 0.000021405 0.000004530 2 6 0.000006069 0.000000494 0.000001949 3 1 -0.000000526 -0.000003851 -0.000016822 4 1 -0.000022969 -0.000006602 0.000009506 5 6 0.000016388 -0.000043065 -0.000009199 6 1 -0.000003162 0.000010764 0.000018363 7 6 0.000003985 0.000001036 -0.000007212 8 1 -0.000009322 0.000002379 -0.000017826 9 1 0.000006298 0.000015502 -0.000007593 10 6 -0.000040757 0.000002638 -0.000004324 11 1 0.000000354 -0.000019347 0.000011533 12 6 0.000000535 0.000033186 0.000005847 13 1 -0.000046111 -0.000012379 0.000009293 14 1 0.000004178 0.000008160 -0.000017804 15 1 0.000012830 -0.000013436 0.000009018 16 8 0.000025535 0.000020525 -0.000008638 17 8 -0.000027889 0.000034299 -0.000055454 18 1 0.000020985 -0.000059653 0.000057246 19 8 0.000043171 -0.000008478 0.000021529 20 8 0.000009405 0.000016424 -0.000003943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059653 RMS 0.000021493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090017 RMS 0.000022383 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 2 3 4 5 6 DE= -5.05D-07 DEPred=-5.72D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 7.70D-03 DXMaxT set to 4.26D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00304 0.00378 0.00418 0.00485 0.00491 Eigenvalues --- 0.00576 0.01130 0.03374 0.03961 0.04436 Eigenvalues --- 0.04826 0.04951 0.05090 0.05657 0.05712 Eigenvalues --- 0.05714 0.05852 0.07509 0.07925 0.08569 Eigenvalues --- 0.12361 0.15563 0.15743 0.16000 0.16003 Eigenvalues --- 0.16011 0.16038 0.16120 0.16729 0.17332 Eigenvalues --- 0.19219 0.20617 0.22398 0.24151 0.28427 Eigenvalues --- 0.29537 0.29857 0.30931 0.31452 0.33658 Eigenvalues --- 0.34006 0.34037 0.34085 0.34114 0.34156 Eigenvalues --- 0.34323 0.34384 0.34420 0.35094 0.36985 Eigenvalues --- 0.38414 0.41349 0.53575 0.54873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.50252610D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87680 0.10904 -0.00260 0.01677 Iteration 1 RMS(Cart)= 0.00113358 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 -0.00002 -0.00002 -0.00005 -0.00007 2.06001 R2 2.06037 -0.00002 -0.00002 -0.00002 -0.00005 2.06032 R3 2.05499 -0.00003 -0.00002 -0.00004 -0.00006 2.05493 R4 2.86624 -0.00002 -0.00004 -0.00004 -0.00007 2.86617 R5 2.07173 -0.00002 -0.00004 0.00000 -0.00004 2.07169 R6 2.87640 0.00001 0.00001 -0.00001 -0.00001 2.87640 R7 2.69512 0.00000 -0.00003 0.00005 0.00002 2.69515 R8 2.06333 -0.00002 -0.00002 -0.00004 -0.00006 2.06327 R9 2.06137 -0.00001 -0.00002 -0.00002 -0.00004 2.06133 R10 2.87804 0.00001 -0.00004 0.00010 0.00006 2.87809 R11 2.06257 -0.00002 -0.00002 -0.00004 -0.00007 2.06250 R12 2.85755 0.00002 -0.00003 0.00007 0.00004 2.85758 R13 2.76903 -0.00005 0.00001 -0.00008 -0.00007 2.76896 R14 2.05599 -0.00005 -0.00003 -0.00008 -0.00011 2.05589 R15 2.06061 -0.00002 -0.00002 -0.00004 -0.00006 2.06055 R16 2.05621 -0.00002 -0.00002 -0.00004 -0.00006 2.05615 R17 2.69000 -0.00001 0.00011 -0.00016 -0.00006 2.68995 R18 1.81882 -0.00008 -0.00007 -0.00005 -0.00012 1.81870 R19 2.45404 0.00000 -0.00011 0.00029 0.00018 2.45422 A1 1.89732 0.00000 -0.00001 0.00002 0.00001 1.89733 A2 1.89278 0.00000 -0.00002 0.00006 0.00003 1.89282 A3 1.92154 -0.00001 -0.00001 -0.00007 -0.00008 1.92146 A4 1.89757 0.00000 0.00001 0.00000 0.00001 1.89758 A5 1.92519 0.00001 0.00000 0.00003 0.00003 1.92523 A6 1.92872 0.00000 0.00002 -0.00003 -0.00001 1.92872 A7 1.91849 0.00001 -0.00001 0.00003 0.00003 1.91851 A8 1.95840 -0.00002 -0.00004 0.00005 0.00001 1.95841 A9 1.94878 -0.00002 -0.00001 -0.00004 -0.00005 1.94873 A10 1.90764 0.00000 0.00000 -0.00005 -0.00004 1.90759 A11 1.88557 -0.00001 -0.00003 -0.00007 -0.00010 1.88547 A12 1.84216 0.00004 0.00009 0.00007 0.00015 1.84231 A13 1.91005 -0.00002 0.00001 0.00010 0.00012 1.91016 A14 1.86615 -0.00004 0.00001 -0.00033 -0.00032 1.86583 A15 1.99400 0.00009 -0.00001 0.00041 0.00041 1.99441 A16 1.86934 0.00002 -0.00001 0.00002 0.00001 1.86935 A17 1.92732 -0.00003 0.00002 -0.00001 0.00002 1.92733 A18 1.89188 -0.00003 -0.00002 -0.00024 -0.00027 1.89161 A19 1.93107 -0.00002 0.00002 -0.00009 -0.00007 1.93099 A20 2.00912 0.00006 0.00004 0.00021 0.00025 2.00937 A21 1.83489 -0.00003 -0.00001 -0.00016 -0.00017 1.83473 A22 1.93442 0.00000 0.00005 0.00006 0.00011 1.93453 A23 1.83780 0.00001 -0.00004 -0.00006 -0.00009 1.83771 A24 1.90583 -0.00002 -0.00008 0.00000 -0.00008 1.90576 A25 1.90857 0.00003 0.00004 0.00010 0.00014 1.90871 A26 1.92335 0.00000 0.00000 -0.00005 -0.00004 1.92331 A27 1.92617 -0.00001 0.00000 -0.00007 -0.00007 1.92610 A28 1.89410 -0.00001 -0.00001 0.00000 -0.00001 1.89409 A29 1.90787 -0.00001 -0.00004 0.00007 0.00003 1.90790 A30 1.90341 0.00000 0.00000 -0.00005 -0.00004 1.90337 A31 1.89127 -0.00005 -0.00002 -0.00023 -0.00024 1.89102 A32 1.76853 -0.00002 -0.00002 -0.00018 -0.00021 1.76832 A33 1.95664 -0.00005 -0.00006 0.00002 -0.00004 1.95660 D1 -1.02506 0.00000 -0.00008 0.00029 0.00021 -1.02486 D2 1.10158 -0.00001 -0.00011 0.00029 0.00017 1.10176 D3 -3.11741 0.00001 -0.00004 0.00038 0.00034 -3.11707 D4 -3.11894 0.00000 -0.00007 0.00029 0.00022 -3.11872 D5 -0.99230 -0.00001 -0.00010 0.00029 0.00018 -0.99211 D6 1.07190 0.00002 -0.00003 0.00038 0.00035 1.07225 D7 1.06543 0.00000 -0.00010 0.00029 0.00019 1.06562 D8 -3.09111 -0.00001 -0.00013 0.00029 0.00016 -3.09095 D9 -1.02691 0.00001 -0.00006 0.00039 0.00033 -1.02659 D10 1.02540 -0.00001 0.00015 0.00070 0.00085 1.02625 D11 -0.99365 0.00000 0.00016 0.00079 0.00095 -0.99269 D12 -3.08670 0.00001 0.00019 0.00107 0.00126 -3.08544 D13 -3.12496 -0.00001 0.00012 0.00074 0.00086 -3.12410 D14 1.13918 0.00000 0.00012 0.00084 0.00096 1.14014 D15 -0.95388 0.00001 0.00015 0.00112 0.00127 -0.95261 D16 -1.10087 0.00000 0.00013 0.00067 0.00081 -1.10006 D17 -3.11992 0.00001 0.00014 0.00077 0.00091 -3.11901 D18 1.07021 0.00002 0.00017 0.00105 0.00122 1.07143 D19 1.13605 0.00000 0.00019 -0.00048 -0.00029 1.13576 D20 -0.97557 0.00000 0.00022 -0.00045 -0.00023 -0.97580 D21 -3.01467 -0.00001 0.00018 -0.00039 -0.00021 -3.01488 D22 0.57463 0.00000 -0.00047 -0.00029 -0.00076 0.57387 D23 -1.63507 -0.00003 -0.00058 -0.00047 -0.00106 -1.63613 D24 2.55033 -0.00002 -0.00051 -0.00048 -0.00099 2.54935 D25 2.73647 0.00002 -0.00044 0.00015 -0.00029 2.73618 D26 0.52676 0.00000 -0.00056 -0.00003 -0.00058 0.52618 D27 -1.57102 0.00001 -0.00048 -0.00004 -0.00052 -1.57153 D28 -1.50395 0.00001 -0.00046 0.00003 -0.00042 -1.50438 D29 2.56953 -0.00002 -0.00057 -0.00015 -0.00072 2.56881 D30 0.47175 0.00000 -0.00049 -0.00016 -0.00065 0.47110 D31 1.07755 0.00001 0.00011 0.00013 0.00024 1.07778 D32 -1.00308 0.00001 0.00009 0.00010 0.00019 -1.00289 D33 -3.10633 0.00002 0.00008 0.00024 0.00032 -3.10601 D34 -1.13044 0.00000 0.00001 0.00003 0.00003 -1.13041 D35 3.07212 -0.00001 -0.00001 0.00000 -0.00001 3.07211 D36 0.96887 0.00000 -0.00002 0.00013 0.00012 0.96898 D37 3.13589 0.00000 0.00007 0.00006 0.00013 3.13602 D38 1.05527 -0.00001 0.00006 0.00003 0.00008 1.05535 D39 -1.04798 0.00000 0.00005 0.00017 0.00021 -1.04777 D40 -2.91438 0.00003 0.00004 0.00019 0.00022 -2.91415 D41 -0.87394 -0.00001 0.00004 -0.00001 0.00003 -0.87391 D42 1.20399 -0.00002 0.00004 0.00003 0.00007 1.20406 D43 1.89824 0.00000 0.00129 -0.00180 -0.00051 1.89774 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003604 0.001800 NO RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-1.252453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.056684 -2.516342 -0.109042 2 6 0 2.327109 -1.516799 0.231724 3 1 0 2.407530 -1.527818 1.318972 4 1 0 3.297337 -1.261043 -0.187483 5 6 0 1.277251 -0.514513 -0.208311 6 1 0 1.185083 -0.525339 -1.300665 7 6 0 -0.083087 -0.795556 0.414071 8 1 0 0.002314 -0.767695 1.502206 9 1 0 -0.352775 -1.816194 0.139429 10 6 0 -1.191455 0.137154 -0.056210 11 1 0 -1.029591 0.434486 -1.093811 12 6 0 -1.427240 1.347110 0.819612 13 1 0 -0.527550 1.958445 0.839981 14 1 0 -1.657171 1.035067 1.838791 15 1 0 -2.255284 1.938139 0.433712 16 8 0 1.614880 0.811749 0.193073 17 8 0 2.799382 1.200064 -0.494243 18 1 0 2.453425 1.849224 -1.114845 19 8 0 -2.402607 -0.687332 -0.074894 20 8 0 -3.377398 -0.109534 -0.709397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090108 0.000000 3 H 1.771863 1.090274 0.000000 4 H 1.766677 1.087423 1.769839 0.000000 5 C 2.150509 1.516710 2.153349 2.153715 0.000000 6 H 2.478658 2.153005 3.059712 2.498409 1.096289 7 C 2.795241 2.522397 2.749223 3.464940 1.522125 8 H 3.142344 2.753172 2.529116 3.735722 2.148356 9 H 2.521396 2.698135 3.015587 3.706532 2.114776 10 C 4.194549 3.898558 4.197136 4.703343 2.557794 11 H 4.382037 4.102680 4.635294 4.734823 2.646928 12 C 5.284543 4.758438 4.818717 5.489839 3.440427 13 H 5.253820 4.538323 4.582375 5.103973 3.236007 14 H 5.495387 4.996917 4.833258 5.824522 3.899058 15 H 6.223347 5.742449 5.876936 6.438341 4.348159 16 O 3.370854 2.435344 2.714685 2.696655 1.426209 17 O 3.809416 2.851564 3.298884 2.529646 2.310501 18 H 4.497467 3.627577 4.162929 3.353497 2.791494 19 O 4.819929 4.811677 5.078060 5.729849 3.686328 20 O 5.973475 5.950421 6.292155 6.793413 4.699027 6 7 8 9 10 6 H 0.000000 7 C 2.149789 0.000000 8 H 3.051846 1.091836 0.000000 9 H 2.470867 1.090808 1.755734 0.000000 10 C 2.763240 1.523021 2.161596 2.134766 0.000000 11 H 2.422567 2.163927 3.041278 2.654151 1.091431 12 C 3.850438 2.561685 2.642340 3.409343 1.512169 13 H 3.699278 2.821962 2.855020 3.843074 2.135656 14 H 4.513254 2.803346 2.473284 3.566367 2.148062 15 H 4.573063 3.491692 3.682385 4.219142 2.148325 16 O 2.050313 2.348481 2.609376 3.283386 2.897021 17 O 2.496656 3.621624 3.959984 4.408565 4.153122 18 H 2.698475 3.970685 4.439050 4.783643 4.163776 19 O 3.794769 2.372967 2.877038 2.349910 1.465270 20 O 4.619386 3.547576 4.092288 3.575128 2.294746 11 12 13 14 15 11 H 0.000000 12 C 2.156895 0.000000 13 H 2.512776 1.087928 0.000000 14 H 3.058547 1.090397 1.768132 0.000000 15 H 2.469133 1.088067 1.774973 1.774127 0.000000 16 O 2.965067 3.151771 2.514639 3.669411 4.037924 17 O 3.950521 4.428563 3.663846 5.033005 5.191868 18 H 3.759431 4.365066 3.566438 5.126774 4.957607 19 O 2.044955 2.427022 3.369416 2.680396 2.678335 20 O 2.440478 2.874509 3.846913 3.280634 2.599769 16 17 18 19 20 16 O 0.000000 17 O 1.423459 0.000000 18 H 1.868197 0.962414 0.000000 19 O 4.296423 5.549667 5.576437 0.000000 20 O 5.156167 6.317749 6.164383 1.298717 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 -2.052326 2.525650 -0.116235 2 6 0 -2.325582 1.524528 0.217562 3 1 0 -2.411536 1.529572 1.304431 4 1 0 -3.293938 1.272204 -0.208004 5 6 0 -1.274592 0.523531 -0.222706 6 1 0 -1.176841 0.540345 -1.314499 7 6 0 0.082860 0.799568 0.408159 8 1 0 -0.008121 0.765734 1.495672 9 1 0 0.355064 1.821417 0.140596 10 6 0 1.192589 -0.131751 -0.061669 11 1 0 1.035695 -0.423109 -1.101725 12 6 0 1.422577 -1.346838 0.808575 13 1 0 0.522125 -1.957264 0.820945 14 1 0 1.647647 -1.040743 1.830638 15 1 0 2.251930 -1.936636 0.423604 16 8 0 -1.615719 -0.804569 0.169541 17 8 0 -2.797123 -1.187712 -0.525959 18 1 0 -2.448717 -1.833788 -1.148404 19 8 0 2.404724 0.691463 -0.069578 20 8 0 3.382106 0.116117 -0.702322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0739016 0.7862765 0.6881908 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 490.1089937693 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 = 490.0974547605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 -0.000056 0.000017 Ang= -0.03 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) = -497.864368592 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.000002267 -0.000002614 0.000000683 2 6 -0.000005694 -0.000004577 0.000005815 3 1 -0.000000465 -0.000003948 -0.000000158 4 1 -0.000006868 -0.000004222 0.000001845 5 6 -0.000019377 0.000004682 0.000010664 6 1 -0.000002391 -0.000000425 0.000000625 7 6 0.000002804 -0.000007738 -0.000018151 8 1 0.000003549 0.000002228 -0.000000211 9 1 -0.000007172 -0.000003967 0.000005134 10 6 -0.000013655 -0.000004964 -0.000005625 11 1 0.000008493 0.000004085 -0.000003984 12 6 0.000003543 -0.000015674 -0.000005565 13 1 0.000017080 0.000003135 -0.000001426 14 1 0.000003005 0.000002596 0.000002047 15 1 0.000003428 0.000003290 -0.000000703 16 8 -0.000019199 -0.000008227 0.000011411 17 8 -0.000017950 0.000043354 -0.000027259 18 1 0.000028143 -0.000007950 0.000008047 19 8 -0.000049789 0.000025475 -0.000022612 20 8 0.000070247 -0.000024537 0.000039422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070247 RMS 0.000017007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000082990 RMS 0.000017952 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 2 3 4 5 6 7 DE= -3.43D-08 DEPred=-1.25D-07 R= 2.74D-01 Trust test= 2.74D-01 RLast= 4.00D-03 DXMaxT set to 4.26D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00277 0.00397 0.00421 0.00488 0.00529 Eigenvalues --- 0.00578 0.01196 0.03544 0.04116 0.04511 Eigenvalues --- 0.04826 0.04958 0.05180 0.05663 0.05714 Eigenvalues --- 0.05724 0.05855 0.07488 0.07917 0.08570 Eigenvalues --- 0.12407 0.15474 0.15973 0.16000 0.16010 Eigenvalues --- 0.16018 0.16119 0.16354 0.16970 0.17286 Eigenvalues --- 0.19586 0.20539 0.23970 0.25674 0.28352 Eigenvalues --- 0.29773 0.30717 0.31229 0.33149 0.33663 Eigenvalues --- 0.33981 0.34037 0.34081 0.34109 0.34159 Eigenvalues --- 0.34318 0.34406 0.34814 0.35560 0.37096 Eigenvalues --- 0.38313 0.41034 0.52373 0.57527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.42170395D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.51558 0.45282 0.02666 -0.00343 0.00836 Iteration 1 RMS(Cart)= 0.00062560 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 0.00000 0.00002 -0.00003 0.00000 2.06000 R2 2.06032 0.00000 0.00001 -0.00001 0.00000 2.06032 R3 2.05493 -0.00001 0.00002 -0.00004 -0.00002 2.05491 R4 2.86617 0.00000 0.00001 0.00000 0.00001 2.86618 R5 2.07169 0.00000 0.00000 -0.00001 -0.00001 2.07168 R6 2.87640 -0.00004 0.00000 -0.00006 -0.00005 2.87635 R7 2.69515 0.00002 -0.00002 0.00004 0.00002 2.69517 R8 2.06327 0.00000 0.00002 -0.00002 0.00000 2.06327 R9 2.06133 0.00000 0.00001 -0.00001 0.00000 2.06133 R10 2.87809 -0.00004 -0.00004 -0.00001 -0.00006 2.87804 R11 2.06250 0.00001 0.00002 -0.00001 0.00001 2.06251 R12 2.85758 -0.00001 -0.00004 0.00003 -0.00001 2.85758 R13 2.76896 -0.00002 0.00004 -0.00009 -0.00005 2.76891 R14 2.05589 0.00001 0.00004 -0.00004 0.00000 2.05589 R15 2.06055 0.00000 0.00002 -0.00002 0.00000 2.06055 R16 2.05615 0.00000 0.00002 -0.00003 -0.00001 2.05614 R17 2.68995 0.00003 0.00008 -0.00005 0.00002 2.68997 R18 1.81870 -0.00002 0.00003 -0.00007 -0.00004 1.81865 R19 2.45422 -0.00008 -0.00012 0.00002 -0.00010 2.45412 A1 1.89733 0.00000 -0.00001 -0.00001 -0.00002 1.89731 A2 1.89282 0.00000 -0.00002 0.00000 -0.00002 1.89280 A3 1.92146 0.00000 0.00003 -0.00002 0.00001 1.92147 A4 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A5 1.92523 0.00000 -0.00002 0.00004 0.00002 1.92524 A6 1.92872 0.00000 0.00001 0.00000 0.00001 1.92873 A7 1.91851 0.00000 -0.00002 0.00006 0.00004 1.91855 A8 1.95841 0.00000 -0.00002 -0.00003 -0.00004 1.95836 A9 1.94873 0.00003 0.00002 0.00005 0.00007 1.94881 A10 1.90759 0.00001 0.00002 -0.00003 -0.00001 1.90758 A11 1.88547 0.00000 0.00003 -0.00004 -0.00001 1.88546 A12 1.84231 -0.00003 -0.00004 -0.00001 -0.00005 1.84226 A13 1.91016 0.00001 -0.00005 -0.00001 -0.00006 1.91010 A14 1.86583 0.00003 0.00016 -0.00003 0.00012 1.86595 A15 1.99441 -0.00006 -0.00019 0.00010 -0.00009 1.99432 A16 1.86935 -0.00001 -0.00001 0.00002 0.00001 1.86936 A17 1.92733 0.00002 0.00000 -0.00004 -0.00004 1.92729 A18 1.89161 0.00002 0.00011 -0.00004 0.00007 1.89169 A19 1.93099 0.00001 0.00004 -0.00007 -0.00003 1.93096 A20 2.00937 -0.00003 -0.00010 0.00005 -0.00005 2.00932 A21 1.83473 0.00001 0.00008 -0.00007 0.00001 1.83474 A22 1.93453 0.00000 -0.00004 0.00003 -0.00001 1.93452 A23 1.83771 0.00000 0.00002 0.00004 0.00007 1.83777 A24 1.90576 0.00001 0.00001 0.00002 0.00003 1.90579 A25 1.90871 -0.00001 -0.00006 0.00005 -0.00001 1.90870 A26 1.92331 0.00000 0.00002 0.00000 0.00002 1.92332 A27 1.92610 0.00000 0.00003 -0.00002 0.00002 1.92612 A28 1.89409 0.00000 0.00000 -0.00002 -0.00002 1.89407 A29 1.90790 0.00000 -0.00003 0.00001 -0.00001 1.90789 A30 1.90337 0.00000 0.00002 -0.00002 0.00001 1.90337 A31 1.89102 0.00006 0.00011 -0.00001 0.00011 1.89113 A32 1.76832 0.00004 0.00009 0.00004 0.00013 1.76845 A33 1.95660 -0.00004 0.00001 -0.00009 -0.00008 1.95651 D1 -1.02486 0.00000 -0.00013 0.00021 0.00009 -1.02477 D2 1.10176 0.00001 -0.00012 0.00020 0.00007 1.10183 D3 -3.11707 -0.00001 -0.00017 0.00020 0.00003 -3.11704 D4 -3.11872 0.00000 -0.00013 0.00022 0.00009 -3.11863 D5 -0.99211 0.00001 -0.00012 0.00020 0.00008 -0.99203 D6 1.07225 -0.00001 -0.00017 0.00020 0.00004 1.07229 D7 1.06562 0.00000 -0.00013 0.00020 0.00007 1.06570 D8 -3.09095 0.00001 -0.00012 0.00018 0.00006 -3.09089 D9 -1.02659 -0.00001 -0.00017 0.00018 0.00002 -1.02657 D10 1.02625 0.00001 -0.00034 0.00016 -0.00018 1.02607 D11 -0.99269 0.00000 -0.00039 0.00016 -0.00023 -0.99292 D12 -3.08544 -0.00001 -0.00052 0.00017 -0.00035 -3.08579 D13 -3.12410 0.00001 -0.00035 0.00019 -0.00016 -3.12426 D14 1.14014 0.00000 -0.00040 0.00019 -0.00021 1.13993 D15 -0.95261 -0.00001 -0.00053 0.00020 -0.00033 -0.95294 D16 -1.10006 0.00000 -0.00033 0.00012 -0.00021 -1.10027 D17 -3.11901 -0.00001 -0.00038 0.00012 -0.00026 -3.11927 D18 1.07143 -0.00002 -0.00051 0.00013 -0.00038 1.07105 D19 1.13576 0.00001 0.00019 0.00018 0.00038 1.13613 D20 -0.97580 0.00000 0.00018 0.00011 0.00029 -0.97551 D21 -3.01488 0.00001 0.00016 0.00017 0.00033 -3.01455 D22 0.57387 0.00001 0.00020 0.00055 0.00075 0.57462 D23 -1.63613 0.00002 0.00030 0.00054 0.00083 -1.63529 D24 2.54935 0.00002 0.00029 0.00053 0.00082 2.55017 D25 2.73618 -0.00001 -0.00001 0.00058 0.00057 2.73675 D26 0.52618 0.00000 0.00008 0.00056 0.00065 0.52683 D27 -1.57153 0.00000 0.00008 0.00056 0.00064 -1.57090 D28 -1.50438 0.00000 0.00005 0.00056 0.00060 -1.50377 D29 2.56881 0.00001 0.00014 0.00054 0.00068 2.56950 D30 0.47110 0.00000 0.00014 0.00054 0.00067 0.47177 D31 1.07778 -0.00001 -0.00008 -0.00001 -0.00008 1.07770 D32 -1.00289 0.00000 -0.00006 0.00000 -0.00007 -1.00295 D33 -3.10601 -0.00001 -0.00012 0.00003 -0.00009 -3.10610 D34 -1.13041 0.00001 -0.00002 0.00003 0.00001 -1.13040 D35 3.07211 0.00001 0.00000 0.00003 0.00003 3.07213 D36 0.96898 0.00000 -0.00007 0.00007 0.00000 0.96898 D37 3.13602 0.00000 -0.00003 -0.00005 -0.00008 3.13594 D38 1.05535 0.00000 -0.00002 -0.00005 -0.00006 1.05529 D39 -1.04777 -0.00001 -0.00008 -0.00001 -0.00009 -1.04787 D40 -2.91415 -0.00001 -0.00008 0.00004 -0.00004 -2.91420 D41 -0.87391 0.00000 0.00001 -0.00006 -0.00005 -0.87395 D42 1.20406 0.00001 -0.00001 0.00001 0.00000 1.20405 D43 1.89774 0.00001 0.00088 0.00005 0.00092 1.89866 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-6.492502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.056917 -2.516363 -0.108989 2 6 0 2.327071 -1.516796 0.231914 3 1 0 2.407228 -1.527899 1.319179 4 1 0 3.297352 -1.260855 -0.187030 5 6 0 1.277142 -0.514661 -0.208313 6 1 0 1.185159 -0.525454 -1.300680 7 6 0 -0.083229 -0.795975 0.413806 8 1 0 0.002077 -0.768299 1.501951 9 1 0 -0.352900 -1.816563 0.138954 10 6 0 -1.191471 0.136897 -0.056356 11 1 0 -1.029799 0.433936 -1.094075 12 6 0 -1.426562 1.347141 0.819250 13 1 0 -0.526642 1.958155 0.839204 14 1 0 -1.656284 1.035438 1.838577 15 1 0 -2.254496 1.938391 0.433466 16 8 0 1.614370 0.811684 0.193180 17 8 0 2.798674 1.200610 -0.494159 18 1 0 2.452662 1.850359 -1.114076 19 8 0 -2.402845 -0.687231 -0.074420 20 8 0 -3.377591 -0.109241 -0.708711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090106 0.000000 3 H 1.771847 1.090272 0.000000 4 H 1.766654 1.087412 1.769830 0.000000 5 C 2.150518 1.516716 2.153365 2.153720 0.000000 6 H 2.478671 2.153037 3.059740 2.498477 1.096285 7 C 2.795223 2.522343 2.749144 3.464888 1.522098 8 H 3.142168 2.752969 2.528864 3.735520 2.148285 9 H 2.521590 2.698286 3.015720 3.706672 2.114847 10 C 4.194590 3.898453 4.196936 4.703224 2.557668 11 H 4.382063 4.102704 4.635272 4.734901 2.646958 12 C 5.284214 4.757821 4.818063 5.489044 3.439797 13 H 5.253109 4.537374 4.581543 5.102756 3.235080 14 H 5.495103 4.996237 4.832453 5.823621 3.898404 15 H 6.223133 5.741925 5.876337 6.437641 4.347622 16 O 3.370912 2.435419 2.714801 2.696740 1.426222 17 O 3.809782 2.851997 3.299421 2.530181 2.310610 18 H 4.498341 3.628388 4.163582 3.354485 2.792055 19 O 4.820414 4.811873 5.077957 5.730094 3.686463 20 O 5.973925 5.950560 6.291984 6.793617 4.699075 6 7 8 9 10 6 H 0.000000 7 C 2.149757 0.000000 8 H 3.051786 1.091834 0.000000 9 H 2.470857 1.090809 1.755741 0.000000 10 C 2.763226 1.522991 2.161540 2.134795 0.000000 11 H 2.422634 2.163881 3.041297 2.653921 1.091435 12 C 3.849909 2.561616 2.642380 3.409483 1.512166 13 H 3.698334 2.821846 2.855228 3.843049 2.135651 14 H 4.512773 2.803310 2.473245 3.566712 2.148069 15 H 4.572639 3.491640 3.682384 4.219299 2.148332 16 O 2.050311 2.348422 2.609351 3.283408 2.896609 17 O 2.496637 3.621618 3.960051 4.408693 4.152638 18 H 2.699235 3.970926 4.439181 4.784096 4.163463 19 O 3.795215 2.372932 2.876659 2.350147 1.465245 20 O 4.619778 3.547459 4.091887 3.575226 2.294618 11 12 13 14 15 11 H 0.000000 12 C 2.156891 0.000000 13 H 2.512763 1.087930 0.000000 14 H 3.058552 1.090394 1.768119 0.000000 15 H 2.469140 1.088063 1.774963 1.774126 0.000000 16 O 2.965020 3.150546 2.513100 3.668048 4.036748 17 O 3.950303 4.427090 3.661892 5.031460 5.190312 18 H 3.759547 4.363411 3.564151 5.125007 4.955802 19 O 2.044986 2.427024 3.369409 2.680392 2.678404 20 O 2.440425 2.874409 3.846827 3.280528 2.599752 16 17 18 19 20 16 O 0.000000 17 O 1.423472 0.000000 18 H 1.868287 0.962390 0.000000 19 O 4.296088 5.549407 5.576396 0.000000 20 O 5.155694 6.317277 6.164106 1.298664 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 -2.052629 2.525726 -0.116829 2 6 0 -2.325637 1.524661 0.217336 3 1 0 -2.411319 1.530038 1.304223 4 1 0 -3.294058 1.272081 -0.207905 5 6 0 -1.274604 0.523690 -0.222906 6 1 0 -1.177046 0.540222 -1.314717 7 6 0 0.082895 0.800109 0.407625 8 1 0 -0.007984 0.766708 1.495157 9 1 0 0.355107 1.821842 0.139619 10 6 0 1.192470 -0.131507 -0.061883 11 1 0 1.035754 -0.422803 -1.101987 12 6 0 1.421740 -1.346688 0.808412 13 1 0 0.521046 -1.956766 0.820514 14 1 0 1.646617 -1.040708 1.830550 15 1 0 2.250966 -1.936817 0.423684 16 8 0 -1.615360 -0.804396 0.169755 17 8 0 -2.796582 -1.188277 -0.525673 18 1 0 -2.448147 -1.835097 -1.147293 19 8 0 2.404845 0.691314 -0.069369 20 8 0 3.382160 0.115606 -0.701779 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0738555 0.7864232 0.6882465 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 490.1237757506 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 = 490.1122362240 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000027 0.000008 Ang= 0.01 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) = -497.864368657 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000000276 -0.000003180 -0.000001178 2 6 -0.000004098 0.000005232 0.000002700 3 1 -0.000000524 -0.000001451 0.000000886 4 1 0.000002111 -0.000000841 -0.000001763 5 6 -0.000008202 0.000005564 -0.000005198 6 1 0.000003311 -0.000000562 0.000001293 7 6 -0.000000159 -0.000001070 -0.000002594 8 1 -0.000001044 -0.000001394 0.000004530 9 1 -0.000001964 -0.000001390 0.000000756 10 6 -0.000002483 -0.000004662 0.000002649 11 1 0.000001647 0.000000714 -0.000003880 12 6 0.000001714 -0.000005089 -0.000004416 13 1 0.000001905 0.000002114 0.000000985 14 1 0.000001210 0.000000545 0.000002900 15 1 -0.000000972 0.000001888 -0.000001219 16 8 -0.000002795 -0.000001227 0.000004139 17 8 0.000008025 -0.000000474 -0.000005419 18 1 -0.000000837 -0.000001161 -0.000000700 19 8 -0.000013972 0.000016778 -0.000007512 20 8 0.000017403 -0.000010332 0.000013040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017403 RMS 0.000005185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024093 RMS 0.000003251 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 2 3 4 5 6 7 8 DE= -6.48D-08 DEPred=-6.49D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.53D-03 DXMaxT set to 4.26D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00255 0.00388 0.00421 0.00489 0.00534 Eigenvalues --- 0.00577 0.01193 0.03537 0.04129 0.04490 Eigenvalues --- 0.04837 0.04963 0.05175 0.05657 0.05714 Eigenvalues --- 0.05732 0.05853 0.07809 0.07909 0.08565 Eigenvalues --- 0.12388 0.15771 0.15977 0.15998 0.16009 Eigenvalues --- 0.16019 0.16162 0.16393 0.17057 0.17534 Eigenvalues --- 0.19514 0.20723 0.23970 0.25933 0.28496 Eigenvalues --- 0.29792 0.30932 0.31322 0.32857 0.33710 Eigenvalues --- 0.34027 0.34039 0.34087 0.34119 0.34160 Eigenvalues --- 0.34315 0.34435 0.34664 0.36012 0.37976 Eigenvalues --- 0.38629 0.42636 0.52231 0.57156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05277 -0.07257 0.01070 0.00657 0.00253 Iteration 1 RMS(Cart)= 0.00025512 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00000 0.00000 0.00000 0.00000 2.06001 R2 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R3 2.05491 0.00000 0.00000 0.00001 0.00000 2.05492 R4 2.86618 0.00000 0.00000 -0.00001 -0.00001 2.86617 R5 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07167 R6 2.87635 0.00000 0.00000 0.00001 0.00000 2.87635 R7 2.69517 0.00000 0.00000 0.00001 0.00000 2.69517 R8 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 R9 2.06133 0.00000 0.00000 0.00000 0.00000 2.06133 R10 2.87804 0.00000 -0.00001 -0.00001 -0.00001 2.87802 R11 2.06251 0.00000 0.00000 0.00001 0.00001 2.06252 R12 2.85758 0.00000 0.00000 -0.00001 -0.00001 2.85757 R13 2.76891 -0.00001 0.00000 -0.00003 -0.00003 2.76888 R14 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 R15 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R16 2.05614 0.00000 0.00000 0.00000 0.00000 2.05615 R17 2.68997 0.00001 0.00000 0.00001 0.00002 2.68999 R18 1.81865 0.00000 0.00000 0.00000 -0.00001 1.81865 R19 2.45412 -0.00002 -0.00002 -0.00002 -0.00004 2.45408 A1 1.89731 0.00000 0.00000 0.00000 -0.00001 1.89731 A2 1.89280 0.00000 0.00000 -0.00001 -0.00001 1.89279 A3 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A4 1.89758 0.00000 0.00000 0.00001 0.00001 1.89759 A5 1.92524 0.00000 0.00000 0.00001 0.00001 1.92525 A6 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A7 1.91855 0.00000 0.00000 -0.00001 -0.00001 1.91854 A8 1.95836 0.00000 0.00000 -0.00002 -0.00003 1.95834 A9 1.94881 0.00000 0.00001 -0.00004 -0.00003 1.94877 A10 1.90758 0.00000 0.00000 0.00004 0.00004 1.90762 A11 1.88546 0.00000 0.00000 -0.00001 -0.00001 1.88545 A12 1.84226 0.00001 0.00000 0.00005 0.00005 1.84231 A13 1.91010 0.00000 -0.00001 0.00001 0.00001 1.91010 A14 1.86595 0.00000 0.00001 0.00000 0.00002 1.86597 A15 1.99432 0.00000 -0.00001 0.00002 0.00001 1.99432 A16 1.86936 0.00000 0.00000 -0.00001 -0.00001 1.86935 A17 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A18 1.89169 0.00000 0.00001 -0.00002 -0.00001 1.89167 A19 1.93096 0.00000 0.00000 -0.00001 -0.00001 1.93096 A20 2.00932 0.00000 -0.00001 0.00001 0.00000 2.00932 A21 1.83474 0.00000 0.00001 -0.00001 -0.00001 1.83473 A22 1.93452 0.00000 0.00000 0.00001 0.00001 1.93453 A23 1.83777 0.00000 0.00000 0.00002 0.00003 1.83780 A24 1.90579 0.00000 0.00000 -0.00003 -0.00002 1.90576 A25 1.90870 0.00000 0.00000 0.00002 0.00002 1.90873 A26 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A27 1.92612 0.00000 0.00000 -0.00001 -0.00001 1.92611 A28 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89406 A29 1.90789 0.00000 -0.00001 0.00001 0.00000 1.90789 A30 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A31 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A32 1.76845 0.00000 0.00001 -0.00001 -0.00001 1.76844 A33 1.95651 0.00000 0.00000 0.00001 0.00001 1.95652 D1 -1.02477 0.00000 -0.00001 0.00009 0.00009 -1.02468 D2 1.10183 0.00000 -0.00001 0.00011 0.00011 1.10194 D3 -3.11704 0.00000 -0.00001 0.00014 0.00013 -3.11691 D4 -3.11863 0.00000 0.00000 0.00009 0.00009 -3.11854 D5 -0.99203 0.00000 0.00000 0.00012 0.00011 -0.99192 D6 1.07229 0.00000 -0.00001 0.00014 0.00013 1.07242 D7 1.06570 0.00000 -0.00001 0.00008 0.00007 1.06577 D8 -3.09089 0.00000 -0.00001 0.00010 0.00010 -3.09079 D9 -1.02657 0.00000 -0.00001 0.00013 0.00012 -1.02645 D10 1.02607 0.00000 -0.00003 0.00010 0.00007 1.02614 D11 -0.99292 0.00000 -0.00003 0.00010 0.00007 -0.99285 D12 -3.08579 0.00000 -0.00005 0.00012 0.00007 -3.08572 D13 -3.12426 0.00000 -0.00003 0.00009 0.00006 -3.12420 D14 1.13993 0.00000 -0.00003 0.00010 0.00006 1.13999 D15 -0.95294 0.00000 -0.00005 0.00011 0.00007 -0.95287 D16 -1.10027 0.00000 -0.00003 0.00012 0.00009 -1.10018 D17 -3.11927 0.00000 -0.00003 0.00013 0.00009 -3.11918 D18 1.07105 0.00000 -0.00005 0.00014 0.00010 1.07114 D19 1.13613 0.00000 0.00004 -0.00005 -0.00001 1.13613 D20 -0.97551 0.00000 0.00004 0.00000 0.00004 -0.97547 D21 -3.01455 0.00000 0.00004 -0.00006 -0.00003 -3.01457 D22 0.57462 0.00000 0.00003 0.00032 0.00036 0.57498 D23 -1.63529 0.00000 0.00004 0.00030 0.00035 -1.63495 D24 2.55017 0.00000 0.00004 0.00034 0.00038 2.55055 D25 2.73675 0.00000 0.00001 0.00035 0.00037 2.73711 D26 0.52683 0.00000 0.00002 0.00033 0.00035 0.52718 D27 -1.57090 0.00000 0.00002 0.00037 0.00039 -1.57051 D28 -1.50377 0.00000 0.00002 0.00032 0.00034 -1.50343 D29 2.56950 0.00000 0.00003 0.00030 0.00033 2.56983 D30 0.47177 0.00000 0.00003 0.00034 0.00036 0.47214 D31 1.07770 0.00000 -0.00001 0.00003 0.00002 1.07772 D32 -1.00295 0.00000 0.00000 0.00003 0.00003 -1.00292 D33 -3.10610 0.00000 -0.00001 0.00004 0.00003 -3.10607 D34 -1.13040 0.00000 0.00000 0.00002 0.00002 -1.13038 D35 3.07213 0.00000 0.00000 0.00002 0.00002 3.07216 D36 0.96898 0.00000 0.00000 0.00003 0.00003 0.96901 D37 3.13594 0.00000 0.00000 0.00000 0.00000 3.13593 D38 1.05529 0.00000 0.00000 0.00000 0.00000 1.05529 D39 -1.04787 0.00000 -0.00001 0.00001 0.00000 -1.04786 D40 -2.91420 0.00000 0.00000 -0.00004 -0.00004 -2.91424 D41 -0.87395 0.00000 0.00000 -0.00004 -0.00004 -0.87399 D42 1.20405 0.00000 0.00000 -0.00003 -0.00003 1.20403 D43 1.89866 0.00000 0.00007 -0.00010 -0.00003 1.89862 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-3.613404D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5221 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4262 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0908 -DE/DX = 0.0 ! ! R10 R(7,10) 1.523 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5122 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4652 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4235 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2987 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.708 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4493 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.092 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7234 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3083 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5079 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.925 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.206 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.6583 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2964 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0289 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.5538 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.4406 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.9112 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2659 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1067 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.4258 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.3857 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.636 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1255 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.1226 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8398 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2965 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1935 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3607 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.1982 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.3586 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5223 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.3138 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0552 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3536 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3248 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.715 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.1303 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.593 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.6844 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.8391 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.4376 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.0599 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.0948 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.8182 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.7898 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -56.8903 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -176.8029 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -179.0069 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.3131 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -54.5995 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.041 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -178.7211 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 61.3664 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.0956 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -55.8924 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -172.7208 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 32.9234 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -93.6954 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 146.1137 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 156.804 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 30.1851 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -90.0057 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -86.1599 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 147.2213 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 27.0305 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 61.7476 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.4649 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.9666 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -64.7672 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.0204 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 55.5186 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 179.6759 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 60.4634 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -60.0383 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -166.9712 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -50.0739 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 68.9871 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 108.785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.056917 -2.516363 -0.108989 2 6 0 2.327071 -1.516796 0.231914 3 1 0 2.407228 -1.527899 1.319179 4 1 0 3.297352 -1.260855 -0.187030 5 6 0 1.277142 -0.514661 -0.208313 6 1 0 1.185159 -0.525454 -1.300680 7 6 0 -0.083229 -0.795975 0.413806 8 1 0 0.002077 -0.768299 1.501951 9 1 0 -0.352900 -1.816563 0.138954 10 6 0 -1.191471 0.136897 -0.056356 11 1 0 -1.029799 0.433936 -1.094075 12 6 0 -1.426562 1.347141 0.819250 13 1 0 -0.526642 1.958155 0.839204 14 1 0 -1.656284 1.035438 1.838577 15 1 0 -2.254496 1.938391 0.433466 16 8 0 1.614370 0.811684 0.193180 17 8 0 2.798674 1.200610 -0.494159 18 1 0 2.452662 1.850359 -1.114076 19 8 0 -2.402845 -0.687231 -0.074420 20 8 0 -3.377591 -0.109241 -0.708711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090106 0.000000 3 H 1.771847 1.090272 0.000000 4 H 1.766654 1.087412 1.769830 0.000000 5 C 2.150518 1.516716 2.153365 2.153720 0.000000 6 H 2.478671 2.153037 3.059740 2.498477 1.096285 7 C 2.795223 2.522343 2.749144 3.464888 1.522098 8 H 3.142168 2.752969 2.528864 3.735520 2.148285 9 H 2.521590 2.698286 3.015720 3.706672 2.114847 10 C 4.194590 3.898453 4.196936 4.703224 2.557668 11 H 4.382063 4.102704 4.635272 4.734901 2.646958 12 C 5.284214 4.757821 4.818063 5.489044 3.439797 13 H 5.253109 4.537374 4.581543 5.102756 3.235080 14 H 5.495103 4.996237 4.832453 5.823621 3.898404 15 H 6.223133 5.741925 5.876337 6.437641 4.347622 16 O 3.370912 2.435419 2.714801 2.696740 1.426222 17 O 3.809782 2.851997 3.299421 2.530181 2.310610 18 H 4.498341 3.628388 4.163582 3.354485 2.792055 19 O 4.820414 4.811873 5.077957 5.730094 3.686463 20 O 5.973925 5.950560 6.291984 6.793617 4.699075 6 7 8 9 10 6 H 0.000000 7 C 2.149757 0.000000 8 H 3.051786 1.091834 0.000000 9 H 2.470857 1.090809 1.755741 0.000000 10 C 2.763226 1.522991 2.161540 2.134795 0.000000 11 H 2.422634 2.163881 3.041297 2.653921 1.091435 12 C 3.849909 2.561616 2.642380 3.409483 1.512166 13 H 3.698334 2.821846 2.855228 3.843049 2.135651 14 H 4.512773 2.803310 2.473245 3.566712 2.148069 15 H 4.572639 3.491640 3.682384 4.219299 2.148332 16 O 2.050311 2.348422 2.609351 3.283408 2.896609 17 O 2.496637 3.621618 3.960051 4.408693 4.152638 18 H 2.699235 3.970926 4.439181 4.784096 4.163463 19 O 3.795215 2.372932 2.876659 2.350147 1.465245 20 O 4.619778 3.547459 4.091887 3.575226 2.294618 11 12 13 14 15 11 H 0.000000 12 C 2.156891 0.000000 13 H 2.512763 1.087930 0.000000 14 H 3.058552 1.090394 1.768119 0.000000 15 H 2.469140 1.088063 1.774963 1.774126 0.000000 16 O 2.965020 3.150546 2.513100 3.668048 4.036748 17 O 3.950303 4.427090 3.661892 5.031460 5.190312 18 H 3.759547 4.363411 3.564151 5.125007 4.955802 19 O 2.044986 2.427024 3.369409 2.680392 2.678404 20 O 2.440425 2.874409 3.846827 3.280528 2.599752 16 17 18 19 20 16 O 0.000000 17 O 1.423472 0.000000 18 H 1.868287 0.962390 0.000000 19 O 4.296088 5.549407 5.576396 0.000000 20 O 5.155694 6.317277 6.164106 1.298664 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 -2.052629 2.525726 -0.116829 2 6 0 -2.325637 1.524661 0.217336 3 1 0 -2.411319 1.530038 1.304223 4 1 0 -3.294058 1.272081 -0.207905 5 6 0 -1.274604 0.523690 -0.222906 6 1 0 -1.177046 0.540222 -1.314717 7 6 0 0.082895 0.800109 0.407625 8 1 0 -0.007984 0.766708 1.495157 9 1 0 0.355107 1.821842 0.139619 10 6 0 1.192470 -0.131507 -0.061883 11 1 0 1.035754 -0.422803 -1.101987 12 6 0 1.421740 -1.346688 0.808412 13 1 0 0.521046 -1.956766 0.820514 14 1 0 1.646617 -1.040708 1.830550 15 1 0 2.250966 -1.936817 0.423684 16 8 0 -1.615360 -0.804396 0.169755 17 8 0 -2.796582 -1.188277 -0.525673 18 1 0 -2.448147 -1.835097 -1.147293 19 8 0 2.404845 0.691314 -0.069369 20 8 0 3.382160 0.115606 -0.701779 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0738555 0.7864232 0.6882465 ********************************************************************** 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 -- -19.37140 -19.32420 -19.32129 -19.32009 -10.35990 Alpha occ. eigenvalues -- -10.35797 -10.30599 -10.28453 -10.28323 -1.30691 Alpha occ. eigenvalues -- -1.24861 -1.03517 -0.99139 -0.88956 -0.85541 Alpha occ. eigenvalues -- -0.80441 -0.71665 -0.69915 -0.63668 -0.62370 Alpha occ. eigenvalues -- -0.60076 -0.59391 -0.59176 -0.54791 -0.52836 Alpha occ. eigenvalues -- -0.51763 -0.49767 -0.49052 -0.48447 -0.47561 Alpha occ. eigenvalues -- -0.45583 -0.44030 -0.43321 -0.39919 -0.36929 Alpha occ. eigenvalues -- -0.36572 -0.36233 Alpha virt. eigenvalues -- 0.02651 0.03371 0.03774 0.04261 0.05241 Alpha virt. eigenvalues -- 0.05564 0.05704 0.06387 0.07140 0.07793 Alpha virt. eigenvalues -- 0.07926 0.09733 0.09739 0.10304 0.11270 Alpha virt. eigenvalues -- 0.11694 0.11914 0.12357 0.12987 0.13267 Alpha virt. eigenvalues -- 0.13740 0.14377 0.14653 0.14718 0.15145 Alpha virt. eigenvalues -- 0.15269 0.16075 0.16353 0.16772 0.17472 Alpha virt. eigenvalues -- 0.18112 0.18493 0.18903 0.19664 0.20137 Alpha virt. eigenvalues -- 0.21226 0.21447 0.22403 0.22606 0.23020 Alpha virt. eigenvalues -- 0.23402 0.24116 0.24242 0.25337 0.25632 Alpha virt. eigenvalues -- 0.25666 0.26093 0.26601 0.26981 0.27722 Alpha virt. eigenvalues -- 0.28339 0.28472 0.28888 0.29986 0.30614 Alpha virt. eigenvalues -- 0.30964 0.31748 0.32071 0.32809 0.33178 Alpha virt. eigenvalues -- 0.33783 0.33968 0.34385 0.35214 0.35535 Alpha virt. eigenvalues -- 0.36199 0.36495 0.37143 0.37242 0.37849 Alpha virt. eigenvalues -- 0.38151 0.38358 0.38952 0.39754 0.40566 Alpha virt. eigenvalues -- 0.40705 0.41236 0.41347 0.42366 0.42886 Alpha virt. eigenvalues -- 0.43173 0.43460 0.43829 0.44046 0.44228 Alpha virt. eigenvalues -- 0.44958 0.45073 0.45595 0.46622 0.46792 Alpha virt. eigenvalues -- 0.47449 0.47676 0.48531 0.49048 0.49693 Alpha virt. eigenvalues -- 0.50051 0.50646 0.51693 0.52166 0.52448 Alpha virt. eigenvalues -- 0.53189 0.53855 0.54220 0.54368 0.55182 Alpha virt. eigenvalues -- 0.56418 0.56600 0.57425 0.57822 0.58625 Alpha virt. eigenvalues -- 0.58844 0.59774 0.60250 0.60686 0.61802 Alpha virt. eigenvalues -- 0.62266 0.62982 0.63697 0.64169 0.65075 Alpha virt. eigenvalues -- 0.65841 0.66981 0.67687 0.68324 0.69104 Alpha virt. eigenvalues -- 0.70461 0.70950 0.72144 0.72853 0.73507 Alpha virt. eigenvalues -- 0.73954 0.74730 0.74929 0.75442 0.76367 Alpha virt. eigenvalues -- 0.76698 0.77652 0.77699 0.79234 0.80059 Alpha virt. eigenvalues -- 0.80331 0.80783 0.81638 0.81856 0.82740 Alpha virt. eigenvalues -- 0.83151 0.83488 0.83832 0.84812 0.85591 Alpha virt. eigenvalues -- 0.85682 0.86021 0.87259 0.87768 0.88315 Alpha virt. eigenvalues -- 0.89073 0.89517 0.90155 0.90684 0.91553 Alpha virt. eigenvalues -- 0.92119 0.92622 0.93254 0.93619 0.94027 Alpha virt. eigenvalues -- 0.95326 0.95521 0.96554 0.96946 0.97573 Alpha virt. eigenvalues -- 0.97675 0.98444 0.99011 1.00369 1.00588 Alpha virt. eigenvalues -- 1.01157 1.01413 1.02277 1.02820 1.02953 Alpha virt. eigenvalues -- 1.03617 1.03773 1.05212 1.06196 1.07168 Alpha virt. eigenvalues -- 1.07611 1.07742 1.09355 1.10232 1.10571 Alpha virt. eigenvalues -- 1.11206 1.11637 1.12669 1.13524 1.13929 Alpha virt. eigenvalues -- 1.14751 1.15868 1.16429 1.17462 1.17894 Alpha virt. eigenvalues -- 1.18567 1.18697 1.19902 1.20443 1.21414 Alpha virt. eigenvalues -- 1.21763 1.23509 1.24361 1.24512 1.24877 Alpha virt. eigenvalues -- 1.25621 1.27301 1.27430 1.28521 1.28971 Alpha virt. eigenvalues -- 1.29747 1.30265 1.32926 1.33626 1.34515 Alpha virt. eigenvalues -- 1.35008 1.35704 1.36276 1.37050 1.38211 Alpha virt. eigenvalues -- 1.38385 1.39179 1.39876 1.41864 1.42412 Alpha virt. eigenvalues -- 1.42872 1.43436 1.44705 1.45474 1.46510 Alpha virt. eigenvalues -- 1.46562 1.46908 1.48326 1.49135 1.49464 Alpha virt. eigenvalues -- 1.50714 1.51236 1.51967 1.53038 1.53821 Alpha virt. eigenvalues -- 1.54388 1.55053 1.55846 1.56525 1.57172 Alpha virt. eigenvalues -- 1.57683 1.58167 1.58946 1.60002 1.60757 Alpha virt. eigenvalues -- 1.61179 1.61578 1.62418 1.63050 1.63585 Alpha virt. eigenvalues -- 1.64875 1.65712 1.65809 1.67203 1.68084 Alpha virt. eigenvalues -- 1.68412 1.69222 1.69464 1.70646 1.71093 Alpha virt. eigenvalues -- 1.72056 1.73193 1.73793 1.74705 1.75419 Alpha virt. eigenvalues -- 1.75959 1.76548 1.77960 1.78901 1.79364 Alpha virt. eigenvalues -- 1.80731 1.81495 1.82355 1.83607 1.83985 Alpha virt. eigenvalues -- 1.84442 1.86290 1.87753 1.88598 1.89329 Alpha virt. eigenvalues -- 1.90119 1.91079 1.91896 1.92533 1.93861 Alpha virt. eigenvalues -- 1.95127 1.96296 1.97846 1.99240 1.99992 Alpha virt. eigenvalues -- 2.01376 2.02041 2.03905 2.04434 2.05075 Alpha virt. eigenvalues -- 2.07560 2.07630 2.08280 2.08740 2.09630 Alpha virt. eigenvalues -- 2.10276 2.10932 2.11951 2.12889 2.13553 Alpha virt. eigenvalues -- 2.14709 2.15435 2.17354 2.17526 2.18945 Alpha virt. eigenvalues -- 2.19532 2.20401 2.21301 2.22451 2.23844 Alpha virt. eigenvalues -- 2.25423 2.25838 2.28084 2.28274 2.30115 Alpha virt. eigenvalues -- 2.30983 2.31529 2.31994 2.33393 2.35580 Alpha virt. eigenvalues -- 2.36775 2.37768 2.39799 2.40592 2.42006 Alpha virt. eigenvalues -- 2.42451 2.43726 2.45522 2.45877 2.48672 Alpha virt. eigenvalues -- 2.49866 2.50012 2.51773 2.54345 2.54569 Alpha virt. eigenvalues -- 2.56046 2.57657 2.58769 2.61643 2.63257 Alpha virt. eigenvalues -- 2.66064 2.67855 2.68811 2.69149 2.70197 Alpha virt. eigenvalues -- 2.72468 2.74575 2.75870 2.76340 2.79163 Alpha virt. eigenvalues -- 2.80602 2.84386 2.85487 2.87058 2.89407 Alpha virt. eigenvalues -- 2.90875 2.92143 2.94219 2.94801 2.97466 Alpha virt. eigenvalues -- 2.99537 3.00733 3.03679 3.04387 3.06479 Alpha virt. eigenvalues -- 3.10795 3.13721 3.13843 3.18641 3.20089 Alpha virt. eigenvalues -- 3.21706 3.23057 3.23897 3.25540 3.27018 Alpha virt. eigenvalues -- 3.27445 3.29561 3.30746 3.32871 3.33939 Alpha virt. eigenvalues -- 3.34473 3.35441 3.38870 3.40697 3.43067 Alpha virt. eigenvalues -- 3.43451 3.44441 3.46410 3.47333 3.48381 Alpha virt. eigenvalues -- 3.50039 3.50859 3.51443 3.52419 3.54444 Alpha virt. eigenvalues -- 3.55317 3.56514 3.57598 3.58383 3.59940 Alpha virt. eigenvalues -- 3.61753 3.62600 3.64452 3.65032 3.67230 Alpha virt. eigenvalues -- 3.68942 3.69148 3.70558 3.71703 3.73216 Alpha virt. eigenvalues -- 3.74361 3.74872 3.76290 3.76875 3.78694 Alpha virt. eigenvalues -- 3.79706 3.81749 3.82222 3.84468 3.84886 Alpha virt. eigenvalues -- 3.88054 3.88505 3.91121 3.92897 3.94327 Alpha virt. eigenvalues -- 3.95169 3.95843 3.96982 3.98589 4.01314 Alpha virt. eigenvalues -- 4.02334 4.03541 4.04550 4.05529 4.06052 Alpha virt. eigenvalues -- 4.07654 4.08570 4.09117 4.11161 4.11489 Alpha virt. eigenvalues -- 4.12699 4.13401 4.15176 4.16008 4.17597 Alpha virt. eigenvalues -- 4.18275 4.20562 4.22609 4.24415 4.27960 Alpha virt. eigenvalues -- 4.28259 4.29636 4.30349 4.32742 4.34897 Alpha virt. eigenvalues -- 4.35903 4.38168 4.38404 4.39498 4.40659 Alpha virt. eigenvalues -- 4.44397 4.44969 4.46626 4.47837 4.48741 Alpha virt. eigenvalues -- 4.52664 4.53251 4.55416 4.56315 4.57455 Alpha virt. eigenvalues -- 4.59261 4.59996 4.60233 4.61841 4.63654 Alpha virt. eigenvalues -- 4.64246 4.65894 4.67833 4.69264 4.69911 Alpha virt. eigenvalues -- 4.71652 4.72974 4.76368 4.76906 4.79456 Alpha virt. eigenvalues -- 4.80012 4.81469 4.84369 4.85809 4.86999 Alpha virt. eigenvalues -- 4.90125 4.90615 4.93300 4.93934 4.96949 Alpha virt. eigenvalues -- 4.98684 5.01259 5.01600 5.02983 5.05028 Alpha virt. eigenvalues -- 5.05533 5.06862 5.10405 5.10861 5.11531 Alpha virt. eigenvalues -- 5.13098 5.14304 5.15594 5.17619 5.18942 Alpha virt. eigenvalues -- 5.20203 5.22055 5.22285 5.24959 5.26297 Alpha virt. eigenvalues -- 5.26859 5.29518 5.31167 5.32820 5.35572 Alpha virt. eigenvalues -- 5.38101 5.40480 5.42686 5.43747 5.47461 Alpha virt. eigenvalues -- 5.48307 5.51863 5.54548 5.55405 5.58601 Alpha virt. eigenvalues -- 5.63371 5.65546 5.67181 5.68236 5.72179 Alpha virt. eigenvalues -- 5.75897 5.80842 5.84329 5.86456 5.88542 Alpha virt. eigenvalues -- 5.90758 5.92999 5.94956 5.96126 5.97489 Alpha virt. eigenvalues -- 5.98457 5.99121 6.04011 6.07355 6.10970 Alpha virt. eigenvalues -- 6.13901 6.19758 6.21990 6.25089 6.26026 Alpha virt. eigenvalues -- 6.29014 6.30829 6.36124 6.38707 6.42387 Alpha virt. eigenvalues -- 6.43370 6.44808 6.48227 6.49510 6.54140 Alpha virt. eigenvalues -- 6.56868 6.58265 6.58708 6.60884 6.63064 Alpha virt. eigenvalues -- 6.66297 6.69178 6.69847 6.71607 6.75969 Alpha virt. eigenvalues -- 6.78018 6.79789 6.82380 6.89381 6.91880 Alpha virt. eigenvalues -- 6.94036 6.94703 6.95399 6.98995 7.01446 Alpha virt. eigenvalues -- 7.04554 7.09730 7.12329 7.15363 7.18788 Alpha virt. eigenvalues -- 7.22216 7.24917 7.28225 7.29308 7.34106 Alpha virt. eigenvalues -- 7.38338 7.46073 7.47247 7.61230 7.73557 Alpha virt. eigenvalues -- 7.82013 7.82568 7.96075 8.20941 8.32421 Alpha virt. eigenvalues -- 8.37515 13.42922 14.86076 15.00923 15.60283 Alpha virt. eigenvalues -- 17.34595 17.65807 18.00189 18.55991 18.89057 Beta occ. eigenvalues -- -19.36242 -19.32420 -19.32129 -19.30333 -10.36025 Beta occ. eigenvalues -- -10.35798 -10.30597 -10.28429 -10.28323 -1.27840 Beta occ. eigenvalues -- -1.24861 -1.03485 -0.96695 -0.88151 -0.84594 Beta occ. eigenvalues -- -0.80365 -0.71123 -0.69676 -0.63656 -0.60968 Beta occ. eigenvalues -- -0.59592 -0.58798 -0.55931 -0.53830 -0.51546 Beta occ. eigenvalues -- -0.50942 -0.49755 -0.48783 -0.47770 -0.47100 Beta occ. eigenvalues -- -0.44415 -0.43625 -0.42754 -0.39911 -0.36833 Beta occ. eigenvalues -- -0.34695 Beta virt. eigenvalues -- -0.02976 0.02684 0.03375 0.03801 0.04294 Beta virt. eigenvalues -- 0.05278 0.05567 0.05756 0.06408 0.07128 Beta virt. eigenvalues -- 0.07870 0.07980 0.09747 0.09805 0.10346 Beta virt. eigenvalues -- 0.11291 0.11723 0.11992 0.12447 0.13011 Beta virt. eigenvalues -- 0.13287 0.13793 0.14419 0.14679 0.14814 Beta virt. eigenvalues -- 0.15220 0.15443 0.16104 0.16406 0.16925 Beta virt. eigenvalues -- 0.17494 0.18181 0.18559 0.18966 0.19713 Beta virt. eigenvalues -- 0.20188 0.21462 0.21621 0.22596 0.22643 Beta virt. eigenvalues -- 0.23074 0.23508 0.24231 0.24288 0.25450 Beta virt. eigenvalues -- 0.25709 0.26105 0.26338 0.26791 0.27097 Beta virt. eigenvalues -- 0.27863 0.28405 0.28489 0.28977 0.30028 Beta virt. eigenvalues -- 0.30711 0.31004 0.31910 0.32090 0.32902 Beta virt. eigenvalues -- 0.33237 0.33854 0.34033 0.34434 0.35271 Beta virt. eigenvalues -- 0.35594 0.36219 0.36530 0.37167 0.37269 Beta virt. eigenvalues -- 0.37849 0.38162 0.38426 0.39009 0.39791 Beta virt. eigenvalues -- 0.40601 0.40720 0.41253 0.41375 0.42384 Beta virt. eigenvalues -- 0.42883 0.43271 0.43461 0.43839 0.44080 Beta virt. eigenvalues -- 0.44258 0.44965 0.45092 0.45641 0.46643 Beta virt. eigenvalues -- 0.46833 0.47492 0.47703 0.48572 0.49079 Beta virt. eigenvalues -- 0.49697 0.50068 0.50661 0.51708 0.52198 Beta virt. eigenvalues -- 0.52469 0.53214 0.53877 0.54314 0.54414 Beta virt. eigenvalues -- 0.55217 0.56435 0.56634 0.57457 0.57841 Beta virt. eigenvalues -- 0.58666 0.58872 0.59826 0.60315 0.60757 Beta virt. eigenvalues -- 0.61824 0.62329 0.63018 0.63749 0.64228 Beta virt. eigenvalues -- 0.65123 0.65881 0.67078 0.67791 0.68366 Beta virt. eigenvalues -- 0.69226 0.70488 0.71014 0.72178 0.72889 Beta virt. eigenvalues -- 0.73540 0.74095 0.74798 0.74976 0.75465 Beta virt. eigenvalues -- 0.76445 0.76766 0.77706 0.78117 0.79359 Beta virt. eigenvalues -- 0.80112 0.80448 0.81122 0.81675 0.81908 Beta virt. eigenvalues -- 0.82811 0.83195 0.83568 0.84080 0.84879 Beta virt. eigenvalues -- 0.85653 0.85730 0.86097 0.87358 0.87853 Beta virt. eigenvalues -- 0.88385 0.89153 0.89606 0.90304 0.90724 Beta virt. eigenvalues -- 0.91664 0.92128 0.92674 0.93290 0.93780 Beta virt. eigenvalues -- 0.94110 0.95352 0.95580 0.96635 0.97001 Beta virt. eigenvalues -- 0.97605 0.97712 0.98512 0.99091 1.00400 Beta virt. eigenvalues -- 1.00646 1.01204 1.01429 1.02306 1.02879 Beta virt. eigenvalues -- 1.02993 1.03684 1.03955 1.05220 1.06364 Beta virt. eigenvalues -- 1.07297 1.07708 1.07803 1.09377 1.10268 Beta virt. eigenvalues -- 1.10609 1.11280 1.11690 1.12694 1.13554 Beta virt. eigenvalues -- 1.13961 1.14799 1.15895 1.16452 1.17466 Beta virt. eigenvalues -- 1.17919 1.18643 1.18749 1.19977 1.20464 Beta virt. eigenvalues -- 1.21462 1.21855 1.23580 1.24381 1.24662 Beta virt. eigenvalues -- 1.24934 1.25696 1.27335 1.27640 1.28550 Beta virt. eigenvalues -- 1.29014 1.29817 1.30301 1.32962 1.33640 Beta virt. eigenvalues -- 1.34610 1.35055 1.35746 1.36365 1.37112 Beta virt. eigenvalues -- 1.38227 1.38444 1.39314 1.40020 1.41889 Beta virt. eigenvalues -- 1.42584 1.42944 1.43782 1.44935 1.45494 Beta virt. eigenvalues -- 1.46556 1.46623 1.46997 1.48387 1.49152 Beta virt. eigenvalues -- 1.49531 1.50744 1.51306 1.52070 1.53138 Beta virt. eigenvalues -- 1.53931 1.54434 1.55098 1.55893 1.56600 Beta virt. eigenvalues -- 1.57340 1.57891 1.58193 1.58994 1.60123 Beta virt. eigenvalues -- 1.60855 1.61252 1.61609 1.62458 1.63100 Beta virt. eigenvalues -- 1.63671 1.64895 1.65754 1.65912 1.67237 Beta virt. eigenvalues -- 1.68145 1.68464 1.69313 1.69544 1.70681 Beta virt. eigenvalues -- 1.71119 1.72166 1.73240 1.73850 1.74754 Beta virt. eigenvalues -- 1.75483 1.76014 1.76722 1.78029 1.78981 Beta virt. eigenvalues -- 1.79496 1.80856 1.81592 1.82426 1.83663 Beta virt. eigenvalues -- 1.84073 1.84495 1.86402 1.87861 1.88686 Beta virt. eigenvalues -- 1.89397 1.90198 1.91202 1.92090 1.92620 Beta virt. eigenvalues -- 1.93920 1.95267 1.96404 1.98109 1.99401 Beta virt. eigenvalues -- 2.00078 2.01526 2.02142 2.04067 2.04716 Beta virt. eigenvalues -- 2.05132 2.07748 2.07932 2.08351 2.08995 Beta virt. eigenvalues -- 2.10186 2.10664 2.11193 2.12274 2.13212 Beta virt. eigenvalues -- 2.14055 2.15235 2.15740 2.17533 2.18156 Beta virt. eigenvalues -- 2.19191 2.19887 2.20523 2.21810 2.22819 Beta virt. eigenvalues -- 2.24622 2.25516 2.26561 2.28169 2.28386 Beta virt. eigenvalues -- 2.30568 2.31235 2.31798 2.32566 2.33549 Beta virt. eigenvalues -- 2.35733 2.37014 2.37981 2.39998 2.40686 Beta virt. eigenvalues -- 2.42204 2.42594 2.43924 2.45818 2.46245 Beta virt. eigenvalues -- 2.48723 2.49994 2.50299 2.52022 2.54444 Beta virt. eigenvalues -- 2.54861 2.56161 2.57810 2.59198 2.61883 Beta virt. eigenvalues -- 2.63351 2.66212 2.68113 2.69079 2.69468 Beta virt. eigenvalues -- 2.70329 2.72584 2.74632 2.76086 2.76615 Beta virt. eigenvalues -- 2.79278 2.80961 2.84507 2.85716 2.87437 Beta virt. eigenvalues -- 2.89669 2.91091 2.92379 2.94439 2.95006 Beta virt. eigenvalues -- 2.97642 2.99853 3.01050 3.03817 3.04592 Beta virt. eigenvalues -- 3.06751 3.11183 3.13824 3.13982 3.19123 Beta virt. eigenvalues -- 3.20284 3.22058 3.23396 3.24189 3.25586 Beta virt. eigenvalues -- 3.27116 3.27496 3.29742 3.30832 3.33055 Beta virt. eigenvalues -- 3.34128 3.34563 3.35584 3.39300 3.40999 Beta virt. eigenvalues -- 3.43120 3.43588 3.44627 3.46587 3.47491 Beta virt. eigenvalues -- 3.48422 3.50058 3.50960 3.51602 3.52523 Beta virt. eigenvalues -- 3.54489 3.55416 3.56542 3.57642 3.58433 Beta virt. eigenvalues -- 3.60008 3.61813 3.62675 3.64493 3.65084 Beta virt. eigenvalues -- 3.67245 3.68998 3.69195 3.70587 3.71769 Beta virt. eigenvalues -- 3.73335 3.74401 3.74915 3.76309 3.76916 Beta virt. eigenvalues -- 3.78744 3.79800 3.81786 3.82300 3.84524 Beta virt. eigenvalues -- 3.84916 3.88139 3.88557 3.91214 3.92963 Beta virt. eigenvalues -- 3.94416 3.95209 3.95878 3.97082 3.98704 Beta virt. eigenvalues -- 4.01408 4.02390 4.03644 4.04585 4.05659 Beta virt. eigenvalues -- 4.06163 4.07725 4.08660 4.09158 4.11230 Beta virt. eigenvalues -- 4.11556 4.12720 4.13566 4.15262 4.16092 Beta virt. eigenvalues -- 4.17635 4.18365 4.20818 4.22746 4.24512 Beta virt. eigenvalues -- 4.28079 4.28451 4.29725 4.30465 4.32823 Beta virt. eigenvalues -- 4.35417 4.36442 4.38199 4.39353 4.39704 Beta virt. eigenvalues -- 4.40889 4.44588 4.45465 4.46730 4.48572 Beta virt. eigenvalues -- 4.49120 4.52743 4.53486 4.55457 4.56517 Beta virt. eigenvalues -- 4.58352 4.59411 4.60227 4.60322 4.61973 Beta virt. eigenvalues -- 4.63707 4.64467 4.66088 4.67942 4.69534 Beta virt. eigenvalues -- 4.69982 4.72011 4.73337 4.76551 4.76949 Beta virt. eigenvalues -- 4.79547 4.80268 4.81654 4.84577 4.86518 Beta virt. eigenvalues -- 4.87463 4.90269 4.90759 4.93400 4.94045 Beta virt. eigenvalues -- 4.97159 4.98809 5.01304 5.01712 5.03027 Beta virt. eigenvalues -- 5.05096 5.05597 5.06900 5.10433 5.10902 Beta virt. eigenvalues -- 5.11596 5.13206 5.14345 5.15643 5.17655 Beta virt. eigenvalues -- 5.18973 5.20260 5.22114 5.22329 5.24973 Beta virt. eigenvalues -- 5.26342 5.26896 5.29566 5.31208 5.32874 Beta virt. eigenvalues -- 5.35625 5.38140 5.40546 5.42732 5.43767 Beta virt. eigenvalues -- 5.47489 5.48377 5.51935 5.54595 5.55432 Beta virt. eigenvalues -- 5.58667 5.63415 5.65690 5.67227 5.68370 Beta virt. eigenvalues -- 5.72468 5.76747 5.80910 5.84438 5.86695 Beta virt. eigenvalues -- 5.88796 5.90926 5.93301 5.95128 5.96198 Beta virt. eigenvalues -- 5.97847 5.99373 6.00050 6.05105 6.07733 Beta virt. eigenvalues -- 6.11123 6.13952 6.22667 6.23877 6.27577 Beta virt. eigenvalues -- 6.28150 6.29741 6.31405 6.36314 6.39225 Beta virt. eigenvalues -- 6.42882 6.44524 6.45165 6.49278 6.51401 Beta virt. eigenvalues -- 6.54534 6.57365 6.58538 6.58972 6.62558 Beta virt. eigenvalues -- 6.65148 6.66332 6.69313 6.70809 6.72615 Beta virt. eigenvalues -- 6.78190 6.81848 6.82528 6.84710 6.89954 Beta virt. eigenvalues -- 6.92583 6.94397 6.94822 6.98503 7.00656 Beta virt. eigenvalues -- 7.03602 7.04704 7.09864 7.12439 7.17647 Beta virt. eigenvalues -- 7.21839 7.22376 7.25537 7.29035 7.31707 Beta virt. eigenvalues -- 7.34198 7.39822 7.46524 7.49863 7.61269 Beta virt. eigenvalues -- 7.73562 7.82123 7.83463 7.97322 8.20985 Beta virt. eigenvalues -- 8.33398 8.37529 13.45827 14.86369 15.02003 Beta virt. eigenvalues -- 15.60343 17.34601 17.65810 18.00199 18.55993 Beta virt. eigenvalues -- 18.89061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376575 0.427380 0.007319 -0.011333 -0.017344 -0.007520 2 C 0.427380 6.253195 0.374915 0.418303 -0.312212 -0.178003 3 H 0.007319 0.374915 0.410535 -0.012265 -0.011599 -0.015476 4 H -0.011333 0.418303 -0.012265 0.390081 -0.039814 -0.017195 5 C -0.017344 -0.312212 -0.011599 -0.039814 5.686538 0.399359 6 H -0.007520 -0.178003 -0.015476 -0.017195 0.399359 0.626617 7 C -0.010540 0.116504 -0.002849 0.007315 -0.134720 -0.068485 8 H -0.009895 -0.073672 -0.029689 -0.004275 0.034190 0.036459 9 H -0.008142 0.036795 -0.001517 0.007199 -0.030656 -0.035073 10 C 0.006871 -0.038909 0.010940 0.003191 -0.079563 0.007691 11 H 0.001145 0.013286 0.000409 0.000834 0.033163 -0.021040 12 C -0.000298 0.002678 -0.000842 -0.000890 -0.061461 -0.003497 13 H 0.000236 0.000150 -0.000136 -0.000279 0.003188 0.000577 14 H -0.000031 -0.000027 0.000185 -0.000007 -0.008498 -0.000396 15 H -0.000115 -0.000763 -0.000240 -0.000031 -0.010844 0.000285 16 O 0.000185 0.080268 0.013221 -0.004524 -0.057333 -0.033793 17 O 0.006517 0.042311 0.005368 -0.019650 -0.164929 0.018238 18 H -0.001013 -0.016137 -0.000299 -0.000894 0.009554 0.028049 19 O 0.000254 0.001540 -0.000311 -0.000044 0.019878 -0.003205 20 O -0.000023 0.000073 0.000006 -0.000028 0.010980 0.000627 7 8 9 10 11 12 1 H -0.010540 -0.009895 -0.008142 0.006871 0.001145 -0.000298 2 C 0.116504 -0.073672 0.036795 -0.038909 0.013286 0.002678 3 H -0.002849 -0.029689 -0.001517 0.010940 0.000409 -0.000842 4 H 0.007315 -0.004275 0.007199 0.003191 0.000834 -0.000890 5 C -0.134720 0.034190 -0.030656 -0.079563 0.033163 -0.061461 6 H -0.068485 0.036459 -0.035073 0.007691 -0.021040 -0.003497 7 C 5.934947 0.272019 0.483401 -0.254553 -0.007256 0.083830 8 H 0.272019 0.643937 -0.028806 -0.063714 0.021930 -0.053687 9 H 0.483401 -0.028806 0.506811 -0.143972 0.007679 -0.003588 10 C -0.254553 -0.063714 -0.143972 6.352786 0.264678 -0.164887 11 H -0.007256 0.021930 0.007679 0.264678 0.584230 -0.142178 12 C 0.083830 -0.053687 -0.003588 -0.164887 -0.142178 6.133899 13 H -0.007929 0.008697 0.001723 0.055136 0.026717 0.257972 14 H 0.008476 -0.022074 -0.001230 -0.054675 -0.019381 0.447457 15 H -0.005893 -0.004531 -0.001922 -0.036357 -0.039744 0.477785 16 O 0.030435 -0.010463 -0.004486 -0.025647 0.000221 -0.016226 17 O -0.012679 -0.008053 -0.001697 0.009613 -0.002191 0.005260 18 H 0.001248 0.000607 -0.000448 0.000116 -0.001627 0.000117 19 O -0.021119 -0.017036 0.063010 -0.200186 -0.022065 0.083645 20 O -0.030313 0.003871 -0.007672 -0.130468 0.065095 0.013535 13 14 15 16 17 18 1 H 0.000236 -0.000031 -0.000115 0.000185 0.006517 -0.001013 2 C 0.000150 -0.000027 -0.000763 0.080268 0.042311 -0.016137 3 H -0.000136 0.000185 -0.000240 0.013221 0.005368 -0.000299 4 H -0.000279 -0.000007 -0.000031 -0.004524 -0.019650 -0.000894 5 C 0.003188 -0.008498 -0.010844 -0.057333 -0.164929 0.009554 6 H 0.000577 -0.000396 0.000285 -0.033793 0.018238 0.028049 7 C -0.007929 0.008476 -0.005893 0.030435 -0.012679 0.001248 8 H 0.008697 -0.022074 -0.004531 -0.010463 -0.008053 0.000607 9 H 0.001723 -0.001230 -0.001922 -0.004486 -0.001697 -0.000448 10 C 0.055136 -0.054675 -0.036357 -0.025647 0.009613 0.000116 11 H 0.026717 -0.019381 -0.039744 0.000221 -0.002191 -0.001627 12 C 0.257972 0.447457 0.477785 -0.016226 0.005260 0.000117 13 H 0.352190 -0.021090 -0.029916 0.005768 -0.002102 -0.000673 14 H -0.021090 0.386015 0.023332 0.001572 0.000907 -0.000202 15 H -0.029916 0.023332 0.366431 -0.003497 0.000246 0.000052 16 O 0.005768 0.001572 -0.003497 8.620811 -0.195672 0.027110 17 O -0.002102 0.000907 0.000246 -0.195672 8.458317 0.191459 18 H -0.000673 -0.000202 0.000052 0.027110 0.191459 0.592159 19 O -0.005328 0.021125 0.001834 0.002027 -0.000025 -0.000005 20 O -0.002311 0.002688 0.003649 0.001280 -0.000218 -0.000048 19 20 1 H 0.000254 -0.000023 2 C 0.001540 0.000073 3 H -0.000311 0.000006 4 H -0.000044 -0.000028 5 C 0.019878 0.010980 6 H -0.003205 0.000627 7 C -0.021119 -0.030313 8 H -0.017036 0.003871 9 H 0.063010 -0.007672 10 C -0.200186 -0.130468 11 H -0.022065 0.065095 12 C 0.083645 0.013535 13 H -0.005328 -0.002311 14 H 0.021125 0.002688 15 H 0.001834 0.003649 16 O 0.002027 0.001280 17 O -0.000025 -0.000218 18 H -0.000005 -0.000048 19 O 8.598998 -0.282565 20 O -0.282565 8.744464 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005156 0.005305 0.000942 -0.001629 0.000021 0.001354 2 C 0.005305 -0.000865 0.002939 -0.000062 0.003167 0.001976 3 H 0.000942 0.002939 0.000166 -0.000432 -0.001911 0.000599 4 H -0.001629 -0.000062 -0.000432 0.000694 -0.000128 -0.001127 5 C 0.000021 0.003167 -0.001911 -0.000128 0.000551 -0.002230 6 H 0.001354 0.001976 0.000599 -0.001127 -0.002230 0.004639 7 C -0.004392 0.006668 0.000138 0.001552 0.006970 0.000189 8 H -0.005181 -0.017137 -0.001739 0.000448 0.001876 -0.000655 9 H 0.001877 0.000874 0.000205 0.000080 0.002551 0.000474 10 C -0.002942 -0.003135 -0.000179 0.000191 -0.011961 -0.003288 11 H -0.000206 -0.002720 -0.000051 -0.000057 -0.009857 -0.001705 12 C 0.000123 0.002391 -0.000173 0.000073 0.007489 -0.000248 13 H 0.000068 -0.000029 0.000031 -0.000002 -0.002120 0.000220 14 H -0.000004 0.000159 -0.000029 -0.000004 0.000560 -0.000014 15 H -0.000005 0.000365 0.000007 0.000019 0.002568 0.000015 16 O -0.000651 -0.000609 -0.000335 0.000216 -0.000831 -0.000454 17 O -0.000278 0.000208 -0.000138 0.000072 0.000366 -0.000416 18 H 0.000038 0.000153 0.000010 0.000012 0.000013 0.000184 19 O 0.000536 0.000963 0.000064 0.000060 0.003819 0.000354 20 O -0.000107 -0.000557 -0.000019 -0.000036 -0.002387 0.000234 7 8 9 10 11 12 1 H -0.004392 -0.005181 0.001877 -0.002942 -0.000206 0.000123 2 C 0.006668 -0.017137 0.000874 -0.003135 -0.002720 0.002391 3 H 0.000138 -0.001739 0.000205 -0.000179 -0.000051 -0.000173 4 H 0.001552 0.000448 0.000080 0.000191 -0.000057 0.000073 5 C 0.006970 0.001876 0.002551 -0.011961 -0.009857 0.007489 6 H 0.000189 -0.000655 0.000474 -0.003288 -0.001705 -0.000248 7 C 0.041495 -0.008070 -0.000119 -0.035031 -0.002790 -0.016267 8 H -0.008070 0.028376 -0.007358 0.000804 -0.001709 0.007461 9 H -0.000119 -0.007358 0.000504 -0.001061 -0.000707 0.001567 10 C -0.035031 0.000804 -0.001061 -0.000068 0.010729 0.026966 11 H -0.002790 -0.001709 -0.000707 0.010729 0.015441 0.009111 12 C -0.016267 0.007461 0.001567 0.026966 0.009111 -0.013941 13 H 0.003890 -0.003840 -0.000077 -0.008395 -0.006774 0.015633 14 H -0.000258 0.003252 0.000050 0.001673 0.003022 -0.007175 15 H -0.005110 0.000764 0.000115 0.010990 0.002709 -0.009165 16 O -0.000984 0.003381 -0.000177 0.000168 0.001905 -0.001558 17 O -0.000367 0.000895 -0.000029 -0.000140 0.000515 -0.000597 18 H -0.000104 -0.000116 0.000021 -0.000134 0.000022 -0.000021 19 O 0.035052 -0.001407 -0.001048 -0.009756 -0.015049 -0.018381 20 O -0.010063 0.000368 0.000351 0.004856 0.004363 0.004455 13 14 15 16 17 18 1 H 0.000068 -0.000004 -0.000005 -0.000651 -0.000278 0.000038 2 C -0.000029 0.000159 0.000365 -0.000609 0.000208 0.000153 3 H 0.000031 -0.000029 0.000007 -0.000335 -0.000138 0.000010 4 H -0.000002 -0.000004 0.000019 0.000216 0.000072 0.000012 5 C -0.002120 0.000560 0.002568 -0.000831 0.000366 0.000013 6 H 0.000220 -0.000014 0.000015 -0.000454 -0.000416 0.000184 7 C 0.003890 -0.000258 -0.005110 -0.000984 -0.000367 -0.000104 8 H -0.003840 0.003252 0.000764 0.003381 0.000895 -0.000116 9 H -0.000077 0.000050 0.000115 -0.000177 -0.000029 0.000021 10 C -0.008395 0.001673 0.010990 0.000168 -0.000140 -0.000134 11 H -0.006774 0.003022 0.002709 0.001905 0.000515 0.000022 12 C 0.015633 -0.007175 -0.009165 -0.001558 -0.000597 -0.000021 13 H -0.009170 0.002543 0.006827 -0.000045 0.000134 0.000057 14 H 0.002543 -0.000052 -0.003200 -0.000121 -0.000055 -0.000004 15 H 0.006827 -0.003200 -0.007087 -0.000334 -0.000108 -0.000014 16 O -0.000045 -0.000121 -0.000334 0.000723 0.000077 -0.000205 17 O 0.000134 -0.000055 -0.000108 0.000077 -0.000123 -0.000067 18 H 0.000057 -0.000004 -0.000014 -0.000205 -0.000067 0.000096 19 O 0.000718 0.002510 -0.007776 -0.000347 -0.000016 0.000014 20 O 0.001261 -0.003289 0.005783 0.000212 0.000030 0.000004 19 20 1 H 0.000536 -0.000107 2 C 0.000963 -0.000557 3 H 0.000064 -0.000019 4 H 0.000060 -0.000036 5 C 0.003819 -0.002387 6 H 0.000354 0.000234 7 C 0.035052 -0.010063 8 H -0.001407 0.000368 9 H -0.001048 0.000351 10 C -0.009756 0.004856 11 H -0.015049 0.004363 12 C -0.018381 0.004455 13 H 0.000718 0.001261 14 H 0.002510 -0.003289 15 H -0.007776 0.005783 16 O -0.000347 0.000212 17 O -0.000016 0.000030 18 H 0.000014 0.000004 19 O 0.469006 -0.168333 20 O -0.168333 0.870213 Mulliken charges and spin densities: 1 2 1 H 0.239772 0.000025 2 C -1.147676 0.000057 3 H 0.252326 0.000096 4 H 0.284305 -0.000060 5 C 0.732122 -0.001474 6 H 0.265780 0.000103 7 C -0.381841 0.012397 8 H 0.304184 0.000413 9 H 0.162590 -0.001907 10 C 0.481908 -0.019714 11 H 0.236095 0.006192 12 C -1.058625 0.007742 13 H 0.357410 0.000931 14 H 0.235853 -0.000436 15 H 0.260240 -0.002637 16 O -0.431255 0.000029 17 O -0.331021 -0.000038 18 H 0.170876 -0.000042 19 O -0.240420 0.290983 20 O -0.392622 0.707338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.371273 0.000119 5 C 0.997902 -0.001371 7 C 0.084934 0.010903 10 C 0.718003 -0.013521 12 C -0.205122 0.005599 16 O -0.431255 0.000029 17 O -0.160145 -0.000080 19 O -0.240420 0.290983 20 O -0.392622 0.707338 Electronic spatial extent (au): = 1641.4222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0667 Y= -0.2031 Z= -0.6082 Tot= 2.1638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7655 YY= -51.1642 ZZ= -52.1362 XY= -3.0922 XZ= 5.2089 YZ= 2.7344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0769 YY= 6.5245 ZZ= 5.5524 XY= -3.0922 XZ= 5.2089 YZ= 2.7344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8382 YYY= -11.2352 ZZZ= -5.5676 XYY= -5.5453 XXY= -6.1031 XXZ= 1.8369 XZZ= -3.1437 YZZ= -5.0380 YYZ= -8.5502 XYZ= -7.5530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1626.5402 YYYY= -384.1334 ZZZZ= -152.6222 XXXY= -7.5955 XXXZ= 38.3681 YYYX= 40.5842 YYYZ= 13.2218 ZZZX= 3.8298 ZZZY= 9.6699 XXYY= -297.9769 XXZZ= -260.5584 YYZZ= -88.3433 XXYZ= 16.4264 YYXZ= 14.9391 ZZXY= 17.7644 N-N= 4.901122362240D+02 E-N=-2.147059228569D+03 KE= 4.950177553113D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00214 -0.00076 -0.00071 2 C(13) 0.00003 0.03557 0.01269 0.01186 3 H(1) 0.00000 -0.00666 -0.00238 -0.00222 4 H(1) -0.00002 -0.07990 -0.02851 -0.02665 5 C(13) -0.00047 -0.52766 -0.18828 -0.17601 6 H(1) 0.00008 0.35331 0.12607 0.11785 7 C(13) 0.00027 0.30268 0.10800 0.10096 8 H(1) -0.00001 -0.02877 -0.01027 -0.00960 9 H(1) -0.00020 -0.88124 -0.31445 -0.29395 10 C(13) -0.01029 -11.56369 -4.12621 -3.85723 11 H(1) 0.00346 15.48527 5.52553 5.16533 12 C(13) 0.00470 5.28847 1.88706 1.76404 13 H(1) -0.00025 -1.13225 -0.40401 -0.37768 14 H(1) -0.00023 -1.01169 -0.36100 -0.33746 15 H(1) -0.00022 -0.99808 -0.35614 -0.33292 16 O(17) -0.00004 0.02634 0.00940 0.00878 17 O(17) -0.00002 0.01102 0.00393 0.00367 18 H(1) 0.00000 -0.00153 -0.00055 -0.00051 19 O(17) 0.03997 -24.22798 -8.64514 -8.08158 20 O(17) 0.03941 -23.89269 -8.52550 -7.96974 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001357 -0.000490 -0.000867 2 Atom 0.001629 -0.000788 -0.000841 3 Atom 0.001232 -0.000667 -0.000565 4 Atom 0.001102 -0.000541 -0.000561 5 Atom 0.002824 -0.001403 -0.001421 6 Atom 0.003459 -0.001831 -0.001628 7 Atom 0.009697 -0.005939 -0.003758 8 Atom 0.003765 -0.003226 -0.000538 9 Atom 0.007184 -0.002086 -0.005098 10 Atom 0.013133 -0.002156 -0.010976 11 Atom 0.012984 -0.004639 -0.008345 12 Atom -0.008094 0.017946 -0.009851 13 Atom 0.002050 0.000889 -0.002939 14 Atom -0.002832 -0.001436 0.004268 15 Atom -0.003312 0.008662 -0.005350 16 Atom 0.002208 -0.000939 -0.001269 17 Atom 0.001199 -0.000593 -0.000606 18 Atom 0.001079 -0.000415 -0.000664 19 Atom -0.573113 -0.367847 0.940959 20 Atom -1.105453 -0.614283 1.719736 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000969 -0.000131 0.000054 2 Atom -0.000509 -0.000294 0.000071 3 Atom -0.000427 -0.000624 0.000123 4 Atom -0.000242 -0.000059 0.000004 5 Atom -0.000324 -0.000881 -0.000053 6 Atom -0.000176 0.001113 -0.000003 7 Atom -0.000580 -0.004555 -0.000164 8 Atom -0.000783 -0.004456 0.000430 9 Atom -0.007152 -0.002740 0.001231 10 Atom 0.008609 -0.004568 -0.001908 11 Atom 0.009379 0.006333 0.003957 12 Atom 0.000532 -0.002613 -0.014006 13 Atom 0.004206 -0.001814 -0.001934 14 Atom 0.003066 -0.004238 -0.005612 15 Atom 0.006370 -0.004227 -0.006244 16 Atom 0.000969 -0.000338 -0.000174 17 Atom 0.000428 0.000059 -0.000005 18 Atom 0.000710 0.000229 0.000091 19 Atom -0.287830 0.650913 -0.915178 20 Atom -0.581758 1.158203 -1.683220 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.483 -0.172 -0.161 0.3962 0.9156 0.0684 1 H(1) Bbb -0.0009 -0.467 -0.167 -0.156 0.0220 -0.0839 0.9962 Bcc 0.0018 0.950 0.339 0.317 0.9179 -0.3932 -0.0534 Baa -0.0009 -0.120 -0.043 -0.040 0.1247 0.8816 -0.4553 2 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.1913 0.4289 0.8829 Bcc 0.0018 0.237 0.085 0.079 0.9736 -0.1972 -0.1152 Baa -0.0008 -0.410 -0.146 -0.137 0.3500 0.6387 0.6853 3 H(1) Bbb -0.0007 -0.399 -0.143 -0.133 -0.0501 0.7432 -0.6672 Bcc 0.0015 0.810 0.289 0.270 0.9354 -0.1992 -0.2921 Baa -0.0006 -0.308 -0.110 -0.103 0.1461 0.9378 0.3149 4 H(1) Bbb -0.0006 -0.300 -0.107 -0.100 -0.0126 -0.3165 0.9485 Bcc 0.0011 0.608 0.217 0.203 0.9892 -0.1425 -0.0344 Baa -0.0017 -0.222 -0.079 -0.074 0.2038 0.4472 0.8709 5 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 -0.0260 0.8917 -0.4519 Bcc 0.0030 0.405 0.145 0.135 0.9787 -0.0694 -0.1934 Baa -0.0019 -1.005 -0.359 -0.335 -0.1857 -0.5677 0.8020 6 H(1) Bbb -0.0018 -0.968 -0.345 -0.323 -0.0910 0.8227 0.5612 Bcc 0.0037 1.973 0.704 0.658 0.9784 -0.0312 0.2044 Baa -0.0061 -0.815 -0.291 -0.272 0.1250 0.9416 0.3127 7 C(13) Bbb -0.0050 -0.676 -0.241 -0.226 0.2661 -0.3355 0.9037 Bcc 0.0111 1.491 0.532 0.497 0.9558 -0.0297 -0.2925 Baa -0.0034 -1.800 -0.642 -0.601 0.4682 0.6051 0.6439 8 H(1) Bbb -0.0033 -1.743 -0.622 -0.582 -0.2622 0.7910 -0.5528 Bcc 0.0066 3.544 1.265 1.182 0.8438 -0.0900 -0.5290 Baa -0.0061 -3.247 -1.158 -1.083 0.4949 0.7500 0.4388 9 H(1) Bbb -0.0055 -2.947 -1.052 -0.983 -0.0730 -0.4673 0.8811 Bcc 0.0116 6.194 2.210 2.066 0.8659 -0.4681 -0.1765 Baa -0.0118 -1.587 -0.566 -0.529 0.1634 0.0489 0.9853 10 C(13) Bbb -0.0060 -0.808 -0.288 -0.270 -0.4055 0.9138 0.0219 Bcc 0.0179 2.395 0.855 0.799 0.8994 0.4031 -0.1692 Baa -0.0109 -5.801 -2.070 -1.935 -0.0337 -0.4991 0.8659 11 H(1) Bbb -0.0082 -4.356 -1.554 -1.453 -0.4704 0.7724 0.4268 Bcc 0.0190 10.157 3.624 3.388 0.8818 0.3929 0.2608 Baa -0.0163 -2.185 -0.780 -0.729 0.2619 0.3620 0.8946 12 C(13) Bbb -0.0076 -1.015 -0.362 -0.339 0.9639 -0.1432 -0.2243 Bcc 0.0238 3.200 1.142 1.068 0.0470 0.9211 -0.3865 Baa -0.0037 -1.999 -0.713 -0.667 0.0276 0.3635 0.9312 13 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.6928 -0.6785 0.2443 Bcc 0.0065 3.445 1.229 1.149 0.7206 0.6383 -0.2705 Baa -0.0053 -2.827 -1.009 -0.943 -0.6975 0.7086 0.1067 14 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 0.6072 0.5055 0.6130 Bcc 0.0099 5.259 1.876 1.754 -0.3804 -0.4923 0.7829 Baa -0.0088 -4.689 -1.673 -1.564 0.5225 0.1117 0.8453 15 H(1) Bbb -0.0054 -2.905 -1.037 -0.969 0.7564 -0.5182 -0.3991 Bcc 0.0142 7.594 2.710 2.533 0.3934 0.8479 -0.3553 Baa -0.0013 0.098 0.035 0.033 -0.0517 0.4926 0.8687 16 O(17) Bbb -0.0012 0.085 0.030 0.028 -0.2854 0.8263 -0.4855 Bcc 0.0025 -0.182 -0.065 -0.061 0.9570 0.2730 -0.0979 Baa -0.0007 0.050 0.018 0.017 -0.2223 0.9542 0.1999 17 O(17) Bbb -0.0006 0.044 0.016 0.015 0.0156 -0.2016 0.9794 Bcc 0.0013 -0.094 -0.034 -0.031 0.9748 0.2209 0.0299 Baa -0.0007 -0.373 -0.133 -0.124 -0.3824 0.9142 0.1342 18 H(1) Bbb -0.0007 -0.370 -0.132 -0.123 -0.0592 -0.1692 0.9838 Bcc 0.0014 0.743 0.265 0.248 0.9221 0.3682 0.1188 Baa -0.8638 62.505 22.303 20.849 -0.5117 0.6777 0.5282 19 O(17) Bbb -0.7760 56.151 20.036 18.730 0.8029 0.5959 0.0132 Bcc 1.6398 -118.656 -42.339 -39.579 0.3058 -0.4309 0.8490 Baa -1.5272 110.508 39.432 36.862 0.7982 -0.3690 -0.4760 20 O(17) Bbb -1.4819 107.228 38.262 35.768 0.5221 0.8181 0.2412 Bcc 3.0091 -217.737 -77.694 -72.629 0.3004 -0.4411 0.8457 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.0569174 616,-2.5163626436,-0.1089887824\C,2.3270711505,-1.5167964397,0.2319142 881\H,2.4072283657,-1.527898669,1.3191790017\H,3.2973521589,-1.2608554 665,-0.1870303121\C,1.277142153,-0.5146605776,-0.2083133394\H,1.185159 4514,-0.5254536367,-1.3006798369\C,-0.0832292182,-0.795975474,0.413806 1625\H,0.0020768825,-0.7682987923,1.5019505552\H,-0.3528995954,-1.8165 626379,0.1389536713\C,-1.1914706007,0.1368969779,-0.0563561697\H,-1.02 97991298,0.4339357509,-1.0940750624\C,-1.4265615628,1.3471411801,0.819 2498901\H,-0.5266417484,1.9581549028,0.839203912\H,-1.6562837825,1.035 4376261,1.8385773219\H,-2.2544963177,1.9383913446,0.4334658251\O,1.614 3695913,0.8116838624,0.193179562\O,2.7986735395,1.2006095289,-0.494159 0728\H,2.4526622056,1.8503588654,-1.1140757664\O,-2.4028448669,-0.6872 314854,-0.0744200631\O,-3.3775911378,-0.1092412164,-0.7087107847\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8643687\S2=0.754611\S2-1=0.\S2A =0.750014\RMSD=3.069e-09\RMSF=5.185e-06\Dipole=0.8142062,0.0820852,-0. 2346977\Quadrupole=-8.9338402,4.8674157,4.0664245,-2.2833226,-3.949092 5,-2.0449635\PG=C01 [X(C5H11O4)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 2 days 1 hours 22 minutes 41.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:51:47 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: "24-hp-ss-r040.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.0569174616,-2.5163626436,-0.1089887824 C,0,2.3270711505,-1.5167964397,0.2319142881 H,0,2.4072283657,-1.527898669,1.3191790017 H,0,3.2973521589,-1.2608554665,-0.1870303121 C,0,1.277142153,-0.5146605776,-0.2083133394 H,0,1.1851594514,-0.5254536367,-1.3006798369 C,0,-0.0832292182,-0.795975474,0.4138061625 H,0,0.0020768825,-0.7682987923,1.5019505552 H,0,-0.3528995954,-1.8165626379,0.1389536713 C,0,-1.1914706007,0.1368969779,-0.0563561697 H,0,-1.0297991298,0.4339357509,-1.0940750624 C,0,-1.4265615628,1.3471411801,0.8192498901 H,0,-0.5266417484,1.9581549028,0.839203912 H,0,-1.6562837825,1.0354376261,1.8385773219 H,0,-2.2544963177,1.9383913446,0.4334658251 O,0,1.6143695913,0.8116838624,0.193179562 O,0,2.7986735395,1.2006095289,-0.4941590728 H,0,2.4526622056,1.8503588654,-1.1140757664 O,0,-2.4028448669,-0.6872314854,-0.0744200631 O,0,-3.3775911378,-0.1092412164,-0.7087107847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0963 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5221 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4262 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.523 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5122 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4652 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4235 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2987 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.708 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4493 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.092 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7234 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3083 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5079 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.925 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.206 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.6583 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2964 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0289 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.5538 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.4406 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.9112 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.2659 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1067 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.4258 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.3857 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.636 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.1255 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.1226 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.8398 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.2965 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.1935 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.3607 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.1982 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.3586 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5223 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.3138 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0552 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3536 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3248 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.715 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.1303 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.593 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.6844 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.8391 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.4376 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.0599 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.0948 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.8182 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.7898 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -56.8903 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -176.8029 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -179.0069 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.3131 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -54.5995 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -63.041 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -178.7211 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 61.3664 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 65.0956 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -55.8924 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -172.7208 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 32.9234 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -93.6954 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 146.1137 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 156.804 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 30.1851 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -90.0057 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -86.1599 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 147.2213 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 27.0305 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 61.7476 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -57.4649 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.9666 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -64.7672 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 176.0204 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 55.5186 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) 179.6759 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 60.4634 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -60.0383 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -166.9712 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -50.0739 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 68.9871 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 108.785 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 2.056917 -2.516363 -0.108989 2 6 0 2.327071 -1.516796 0.231914 3 1 0 2.407228 -1.527899 1.319179 4 1 0 3.297352 -1.260855 -0.187030 5 6 0 1.277142 -0.514661 -0.208313 6 1 0 1.185159 -0.525454 -1.300680 7 6 0 -0.083229 -0.795975 0.413806 8 1 0 0.002077 -0.768299 1.501951 9 1 0 -0.352900 -1.816563 0.138954 10 6 0 -1.191471 0.136897 -0.056356 11 1 0 -1.029799 0.433936 -1.094075 12 6 0 -1.426562 1.347141 0.819250 13 1 0 -0.526642 1.958155 0.839204 14 1 0 -1.656284 1.035438 1.838577 15 1 0 -2.254496 1.938391 0.433466 16 8 0 1.614370 0.811684 0.193180 17 8 0 2.798674 1.200610 -0.494159 18 1 0 2.452662 1.850359 -1.114076 19 8 0 -2.402845 -0.687231 -0.074420 20 8 0 -3.377591 -0.109241 -0.708711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090106 0.000000 3 H 1.771847 1.090272 0.000000 4 H 1.766654 1.087412 1.769830 0.000000 5 C 2.150518 1.516716 2.153365 2.153720 0.000000 6 H 2.478671 2.153037 3.059740 2.498477 1.096285 7 C 2.795223 2.522343 2.749144 3.464888 1.522098 8 H 3.142168 2.752969 2.528864 3.735520 2.148285 9 H 2.521590 2.698286 3.015720 3.706672 2.114847 10 C 4.194590 3.898453 4.196936 4.703224 2.557668 11 H 4.382063 4.102704 4.635272 4.734901 2.646958 12 C 5.284214 4.757821 4.818063 5.489044 3.439797 13 H 5.253109 4.537374 4.581543 5.102756 3.235080 14 H 5.495103 4.996237 4.832453 5.823621 3.898404 15 H 6.223133 5.741925 5.876337 6.437641 4.347622 16 O 3.370912 2.435419 2.714801 2.696740 1.426222 17 O 3.809782 2.851997 3.299421 2.530181 2.310610 18 H 4.498341 3.628388 4.163582 3.354485 2.792055 19 O 4.820414 4.811873 5.077957 5.730094 3.686463 20 O 5.973925 5.950560 6.291984 6.793617 4.699075 6 7 8 9 10 6 H 0.000000 7 C 2.149757 0.000000 8 H 3.051786 1.091834 0.000000 9 H 2.470857 1.090809 1.755741 0.000000 10 C 2.763226 1.522991 2.161540 2.134795 0.000000 11 H 2.422634 2.163881 3.041297 2.653921 1.091435 12 C 3.849909 2.561616 2.642380 3.409483 1.512166 13 H 3.698334 2.821846 2.855228 3.843049 2.135651 14 H 4.512773 2.803310 2.473245 3.566712 2.148069 15 H 4.572639 3.491640 3.682384 4.219299 2.148332 16 O 2.050311 2.348422 2.609351 3.283408 2.896609 17 O 2.496637 3.621618 3.960051 4.408693 4.152638 18 H 2.699235 3.970926 4.439181 4.784096 4.163463 19 O 3.795215 2.372932 2.876659 2.350147 1.465245 20 O 4.619778 3.547459 4.091887 3.575226 2.294618 11 12 13 14 15 11 H 0.000000 12 C 2.156891 0.000000 13 H 2.512763 1.087930 0.000000 14 H 3.058552 1.090394 1.768119 0.000000 15 H 2.469140 1.088063 1.774963 1.774126 0.000000 16 O 2.965020 3.150546 2.513100 3.668048 4.036748 17 O 3.950303 4.427090 3.661892 5.031460 5.190312 18 H 3.759547 4.363411 3.564151 5.125007 4.955802 19 O 2.044986 2.427024 3.369409 2.680392 2.678404 20 O 2.440425 2.874409 3.846827 3.280528 2.599752 16 17 18 19 20 16 O 0.000000 17 O 1.423472 0.000000 18 H 1.868287 0.962390 0.000000 19 O 4.296088 5.549407 5.576396 0.000000 20 O 5.155694 6.317277 6.164106 1.298664 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 -2.052629 2.525726 -0.116829 2 6 0 -2.325637 1.524661 0.217336 3 1 0 -2.411319 1.530038 1.304223 4 1 0 -3.294058 1.272081 -0.207905 5 6 0 -1.274604 0.523690 -0.222906 6 1 0 -1.177046 0.540222 -1.314717 7 6 0 0.082895 0.800109 0.407625 8 1 0 -0.007984 0.766708 1.495157 9 1 0 0.355107 1.821842 0.139619 10 6 0 1.192470 -0.131507 -0.061883 11 1 0 1.035754 -0.422803 -1.101987 12 6 0 1.421740 -1.346688 0.808412 13 1 0 0.521046 -1.956766 0.820514 14 1 0 1.646617 -1.040708 1.830550 15 1 0 2.250966 -1.936817 0.423684 16 8 0 -1.615360 -0.804396 0.169755 17 8 0 -2.796582 -1.188277 -0.525673 18 1 0 -2.448147 -1.835097 -1.147293 19 8 0 2.404845 0.691314 -0.069369 20 8 0 3.382160 0.115606 -0.701779 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0738555 0.7864232 0.6882465 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 490.1237757506 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 = 490.1122362240 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r040.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) = -497.864368657 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 0.78329429D+02 **** Warning!!: The largest beta MO coefficient is 0.75459899D+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= 6.59D+01 1.37D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.17D+00 4.63D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.87D-01 1.29D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-02 1.28D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-04 9.73D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-06 7.86D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-08 9.65D-06. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-10 1.06D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-12 9.24D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-14 1.13D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.60D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 84.22 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 -- -19.37140 -19.32420 -19.32129 -19.32009 -10.35990 Alpha occ. eigenvalues -- -10.35797 -10.30599 -10.28453 -10.28323 -1.30691 Alpha occ. eigenvalues -- -1.24861 -1.03517 -0.99139 -0.88956 -0.85541 Alpha occ. eigenvalues -- -0.80441 -0.71665 -0.69915 -0.63668 -0.62370 Alpha occ. eigenvalues -- -0.60076 -0.59391 -0.59176 -0.54791 -0.52836 Alpha occ. eigenvalues -- -0.51763 -0.49767 -0.49052 -0.48447 -0.47561 Alpha occ. eigenvalues -- -0.45583 -0.44030 -0.43321 -0.39919 -0.36929 Alpha occ. eigenvalues -- -0.36572 -0.36233 Alpha virt. eigenvalues -- 0.02651 0.03371 0.03774 0.04261 0.05241 Alpha virt. eigenvalues -- 0.05564 0.05704 0.06387 0.07140 0.07793 Alpha virt. eigenvalues -- 0.07926 0.09733 0.09739 0.10304 0.11270 Alpha virt. eigenvalues -- 0.11694 0.11914 0.12357 0.12987 0.13267 Alpha virt. eigenvalues -- 0.13740 0.14377 0.14653 0.14718 0.15145 Alpha virt. eigenvalues -- 0.15269 0.16075 0.16353 0.16772 0.17472 Alpha virt. eigenvalues -- 0.18112 0.18493 0.18903 0.19664 0.20137 Alpha virt. eigenvalues -- 0.21226 0.21447 0.22403 0.22606 0.23020 Alpha virt. eigenvalues -- 0.23402 0.24116 0.24242 0.25337 0.25632 Alpha virt. eigenvalues -- 0.25666 0.26093 0.26601 0.26981 0.27722 Alpha virt. eigenvalues -- 0.28339 0.28472 0.28888 0.29986 0.30614 Alpha virt. eigenvalues -- 0.30964 0.31748 0.32071 0.32809 0.33178 Alpha virt. eigenvalues -- 0.33783 0.33968 0.34385 0.35214 0.35535 Alpha virt. eigenvalues -- 0.36199 0.36495 0.37143 0.37242 0.37849 Alpha virt. eigenvalues -- 0.38151 0.38358 0.38952 0.39754 0.40566 Alpha virt. eigenvalues -- 0.40705 0.41236 0.41347 0.42366 0.42886 Alpha virt. eigenvalues -- 0.43173 0.43460 0.43829 0.44046 0.44228 Alpha virt. eigenvalues -- 0.44958 0.45073 0.45595 0.46622 0.46792 Alpha virt. eigenvalues -- 0.47449 0.47676 0.48531 0.49048 0.49693 Alpha virt. eigenvalues -- 0.50051 0.50646 0.51693 0.52166 0.52448 Alpha virt. eigenvalues -- 0.53189 0.53855 0.54220 0.54368 0.55182 Alpha virt. eigenvalues -- 0.56418 0.56600 0.57425 0.57822 0.58625 Alpha virt. eigenvalues -- 0.58844 0.59774 0.60250 0.60686 0.61802 Alpha virt. eigenvalues -- 0.62266 0.62982 0.63697 0.64169 0.65075 Alpha virt. eigenvalues -- 0.65841 0.66981 0.67687 0.68324 0.69104 Alpha virt. eigenvalues -- 0.70461 0.70950 0.72144 0.72853 0.73507 Alpha virt. eigenvalues -- 0.73954 0.74730 0.74929 0.75442 0.76367 Alpha virt. eigenvalues -- 0.76698 0.77652 0.77699 0.79234 0.80059 Alpha virt. eigenvalues -- 0.80331 0.80783 0.81638 0.81856 0.82740 Alpha virt. eigenvalues -- 0.83151 0.83488 0.83832 0.84812 0.85591 Alpha virt. eigenvalues -- 0.85682 0.86021 0.87259 0.87768 0.88315 Alpha virt. eigenvalues -- 0.89073 0.89517 0.90155 0.90684 0.91553 Alpha virt. eigenvalues -- 0.92119 0.92622 0.93254 0.93619 0.94027 Alpha virt. eigenvalues -- 0.95326 0.95521 0.96554 0.96946 0.97573 Alpha virt. eigenvalues -- 0.97675 0.98444 0.99011 1.00369 1.00588 Alpha virt. eigenvalues -- 1.01157 1.01413 1.02277 1.02820 1.02953 Alpha virt. eigenvalues -- 1.03617 1.03773 1.05212 1.06196 1.07168 Alpha virt. eigenvalues -- 1.07611 1.07742 1.09355 1.10232 1.10571 Alpha virt. eigenvalues -- 1.11206 1.11637 1.12669 1.13524 1.13929 Alpha virt. eigenvalues -- 1.14751 1.15868 1.16429 1.17462 1.17894 Alpha virt. eigenvalues -- 1.18567 1.18697 1.19902 1.20443 1.21414 Alpha virt. eigenvalues -- 1.21763 1.23509 1.24361 1.24512 1.24877 Alpha virt. eigenvalues -- 1.25621 1.27301 1.27430 1.28521 1.28971 Alpha virt. eigenvalues -- 1.29747 1.30265 1.32926 1.33626 1.34515 Alpha virt. eigenvalues -- 1.35008 1.35704 1.36276 1.37050 1.38211 Alpha virt. eigenvalues -- 1.38385 1.39179 1.39876 1.41864 1.42412 Alpha virt. eigenvalues -- 1.42872 1.43436 1.44705 1.45474 1.46510 Alpha virt. eigenvalues -- 1.46562 1.46908 1.48326 1.49135 1.49464 Alpha virt. eigenvalues -- 1.50714 1.51236 1.51967 1.53038 1.53821 Alpha virt. eigenvalues -- 1.54388 1.55053 1.55846 1.56525 1.57172 Alpha virt. eigenvalues -- 1.57683 1.58167 1.58946 1.60002 1.60757 Alpha virt. eigenvalues -- 1.61179 1.61578 1.62418 1.63050 1.63585 Alpha virt. eigenvalues -- 1.64875 1.65712 1.65809 1.67203 1.68084 Alpha virt. eigenvalues -- 1.68412 1.69222 1.69464 1.70646 1.71093 Alpha virt. eigenvalues -- 1.72056 1.73193 1.73793 1.74705 1.75419 Alpha virt. eigenvalues -- 1.75959 1.76548 1.77960 1.78901 1.79364 Alpha virt. eigenvalues -- 1.80731 1.81495 1.82355 1.83607 1.83985 Alpha virt. eigenvalues -- 1.84442 1.86290 1.87753 1.88598 1.89329 Alpha virt. eigenvalues -- 1.90119 1.91079 1.91896 1.92533 1.93861 Alpha virt. eigenvalues -- 1.95127 1.96296 1.97846 1.99240 1.99992 Alpha virt. eigenvalues -- 2.01376 2.02041 2.03905 2.04434 2.05075 Alpha virt. eigenvalues -- 2.07560 2.07630 2.08280 2.08740 2.09630 Alpha virt. eigenvalues -- 2.10276 2.10932 2.11951 2.12889 2.13553 Alpha virt. eigenvalues -- 2.14709 2.15435 2.17354 2.17526 2.18945 Alpha virt. eigenvalues -- 2.19532 2.20401 2.21301 2.22451 2.23844 Alpha virt. eigenvalues -- 2.25423 2.25838 2.28084 2.28274 2.30115 Alpha virt. eigenvalues -- 2.30983 2.31529 2.31994 2.33393 2.35580 Alpha virt. eigenvalues -- 2.36775 2.37768 2.39799 2.40592 2.42006 Alpha virt. eigenvalues -- 2.42451 2.43726 2.45522 2.45877 2.48672 Alpha virt. eigenvalues -- 2.49866 2.50012 2.51773 2.54345 2.54569 Alpha virt. eigenvalues -- 2.56046 2.57657 2.58769 2.61643 2.63257 Alpha virt. eigenvalues -- 2.66064 2.67855 2.68811 2.69149 2.70197 Alpha virt. eigenvalues -- 2.72468 2.74575 2.75870 2.76340 2.79163 Alpha virt. eigenvalues -- 2.80602 2.84386 2.85487 2.87058 2.89407 Alpha virt. eigenvalues -- 2.90875 2.92143 2.94219 2.94801 2.97466 Alpha virt. eigenvalues -- 2.99537 3.00733 3.03679 3.04387 3.06479 Alpha virt. eigenvalues -- 3.10795 3.13721 3.13843 3.18641 3.20089 Alpha virt. eigenvalues -- 3.21706 3.23057 3.23897 3.25540 3.27018 Alpha virt. eigenvalues -- 3.27445 3.29561 3.30746 3.32871 3.33939 Alpha virt. eigenvalues -- 3.34473 3.35441 3.38870 3.40697 3.43067 Alpha virt. eigenvalues -- 3.43451 3.44441 3.46410 3.47333 3.48381 Alpha virt. eigenvalues -- 3.50039 3.50859 3.51443 3.52419 3.54444 Alpha virt. eigenvalues -- 3.55317 3.56514 3.57598 3.58383 3.59940 Alpha virt. eigenvalues -- 3.61753 3.62600 3.64452 3.65032 3.67230 Alpha virt. eigenvalues -- 3.68942 3.69148 3.70558 3.71703 3.73216 Alpha virt. eigenvalues -- 3.74361 3.74872 3.76290 3.76875 3.78694 Alpha virt. eigenvalues -- 3.79706 3.81749 3.82222 3.84468 3.84886 Alpha virt. eigenvalues -- 3.88054 3.88505 3.91121 3.92897 3.94327 Alpha virt. eigenvalues -- 3.95169 3.95843 3.96982 3.98589 4.01314 Alpha virt. eigenvalues -- 4.02334 4.03541 4.04550 4.05529 4.06052 Alpha virt. eigenvalues -- 4.07654 4.08570 4.09117 4.11161 4.11489 Alpha virt. eigenvalues -- 4.12699 4.13401 4.15176 4.16008 4.17597 Alpha virt. eigenvalues -- 4.18275 4.20562 4.22609 4.24415 4.27960 Alpha virt. eigenvalues -- 4.28259 4.29636 4.30349 4.32742 4.34897 Alpha virt. eigenvalues -- 4.35903 4.38168 4.38404 4.39498 4.40659 Alpha virt. eigenvalues -- 4.44397 4.44969 4.46626 4.47837 4.48741 Alpha virt. eigenvalues -- 4.52664 4.53251 4.55416 4.56315 4.57455 Alpha virt. eigenvalues -- 4.59261 4.59996 4.60233 4.61841 4.63654 Alpha virt. eigenvalues -- 4.64246 4.65894 4.67833 4.69264 4.69911 Alpha virt. eigenvalues -- 4.71652 4.72974 4.76368 4.76906 4.79456 Alpha virt. eigenvalues -- 4.80012 4.81469 4.84369 4.85809 4.86999 Alpha virt. eigenvalues -- 4.90125 4.90615 4.93300 4.93934 4.96949 Alpha virt. eigenvalues -- 4.98684 5.01259 5.01600 5.02983 5.05028 Alpha virt. eigenvalues -- 5.05533 5.06862 5.10405 5.10861 5.11531 Alpha virt. eigenvalues -- 5.13098 5.14304 5.15594 5.17619 5.18942 Alpha virt. eigenvalues -- 5.20203 5.22055 5.22285 5.24959 5.26297 Alpha virt. eigenvalues -- 5.26859 5.29518 5.31167 5.32820 5.35572 Alpha virt. eigenvalues -- 5.38101 5.40480 5.42686 5.43747 5.47461 Alpha virt. eigenvalues -- 5.48307 5.51863 5.54548 5.55405 5.58601 Alpha virt. eigenvalues -- 5.63371 5.65546 5.67181 5.68236 5.72179 Alpha virt. eigenvalues -- 5.75897 5.80842 5.84329 5.86456 5.88542 Alpha virt. eigenvalues -- 5.90758 5.92999 5.94956 5.96126 5.97489 Alpha virt. eigenvalues -- 5.98457 5.99121 6.04011 6.07355 6.10970 Alpha virt. eigenvalues -- 6.13901 6.19758 6.21990 6.25089 6.26026 Alpha virt. eigenvalues -- 6.29014 6.30829 6.36124 6.38707 6.42387 Alpha virt. eigenvalues -- 6.43370 6.44808 6.48227 6.49510 6.54140 Alpha virt. eigenvalues -- 6.56868 6.58265 6.58708 6.60884 6.63064 Alpha virt. eigenvalues -- 6.66297 6.69178 6.69847 6.71607 6.75969 Alpha virt. eigenvalues -- 6.78018 6.79789 6.82380 6.89381 6.91880 Alpha virt. eigenvalues -- 6.94036 6.94703 6.95399 6.98995 7.01446 Alpha virt. eigenvalues -- 7.04554 7.09730 7.12329 7.15363 7.18788 Alpha virt. eigenvalues -- 7.22216 7.24917 7.28225 7.29308 7.34106 Alpha virt. eigenvalues -- 7.38338 7.46073 7.47247 7.61230 7.73557 Alpha virt. eigenvalues -- 7.82013 7.82568 7.96075 8.20941 8.32421 Alpha virt. eigenvalues -- 8.37515 13.42922 14.86076 15.00923 15.60283 Alpha virt. eigenvalues -- 17.34595 17.65807 18.00189 18.55991 18.89057 Beta occ. eigenvalues -- -19.36242 -19.32420 -19.32129 -19.30333 -10.36025 Beta occ. eigenvalues -- -10.35798 -10.30597 -10.28429 -10.28323 -1.27840 Beta occ. eigenvalues -- -1.24861 -1.03485 -0.96695 -0.88151 -0.84594 Beta occ. eigenvalues -- -0.80365 -0.71123 -0.69676 -0.63656 -0.60968 Beta occ. eigenvalues -- -0.59592 -0.58798 -0.55931 -0.53830 -0.51546 Beta occ. eigenvalues -- -0.50942 -0.49755 -0.48783 -0.47770 -0.47100 Beta occ. eigenvalues -- -0.44415 -0.43625 -0.42754 -0.39911 -0.36833 Beta occ. eigenvalues -- -0.34695 Beta virt. eigenvalues -- -0.02976 0.02684 0.03375 0.03801 0.04294 Beta virt. eigenvalues -- 0.05278 0.05567 0.05756 0.06408 0.07128 Beta virt. eigenvalues -- 0.07870 0.07980 0.09747 0.09805 0.10346 Beta virt. eigenvalues -- 0.11291 0.11723 0.11992 0.12447 0.13011 Beta virt. eigenvalues -- 0.13287 0.13793 0.14419 0.14679 0.14814 Beta virt. eigenvalues -- 0.15220 0.15443 0.16104 0.16406 0.16925 Beta virt. eigenvalues -- 0.17494 0.18181 0.18559 0.18966 0.19713 Beta virt. eigenvalues -- 0.20188 0.21462 0.21621 0.22596 0.22643 Beta virt. eigenvalues -- 0.23074 0.23508 0.24231 0.24288 0.25450 Beta virt. eigenvalues -- 0.25709 0.26105 0.26338 0.26791 0.27097 Beta virt. eigenvalues -- 0.27863 0.28405 0.28489 0.28977 0.30028 Beta virt. eigenvalues -- 0.30711 0.31004 0.31910 0.32090 0.32902 Beta virt. eigenvalues -- 0.33237 0.33854 0.34033 0.34434 0.35271 Beta virt. eigenvalues -- 0.35594 0.36219 0.36530 0.37167 0.37269 Beta virt. eigenvalues -- 0.37849 0.38162 0.38426 0.39009 0.39791 Beta virt. eigenvalues -- 0.40601 0.40720 0.41253 0.41375 0.42384 Beta virt. eigenvalues -- 0.42883 0.43271 0.43461 0.43839 0.44080 Beta virt. eigenvalues -- 0.44258 0.44965 0.45092 0.45641 0.46643 Beta virt. eigenvalues -- 0.46833 0.47492 0.47703 0.48572 0.49079 Beta virt. eigenvalues -- 0.49697 0.50068 0.50661 0.51708 0.52198 Beta virt. eigenvalues -- 0.52469 0.53214 0.53877 0.54314 0.54414 Beta virt. eigenvalues -- 0.55217 0.56435 0.56634 0.57457 0.57841 Beta virt. eigenvalues -- 0.58666 0.58872 0.59826 0.60315 0.60757 Beta virt. eigenvalues -- 0.61824 0.62329 0.63018 0.63749 0.64228 Beta virt. eigenvalues -- 0.65123 0.65881 0.67078 0.67791 0.68366 Beta virt. eigenvalues -- 0.69226 0.70488 0.71014 0.72178 0.72889 Beta virt. eigenvalues -- 0.73540 0.74095 0.74798 0.74976 0.75465 Beta virt. eigenvalues -- 0.76445 0.76766 0.77706 0.78117 0.79359 Beta virt. eigenvalues -- 0.80112 0.80448 0.81122 0.81675 0.81908 Beta virt. eigenvalues -- 0.82811 0.83195 0.83568 0.84080 0.84879 Beta virt. eigenvalues -- 0.85653 0.85730 0.86097 0.87358 0.87853 Beta virt. eigenvalues -- 0.88385 0.89153 0.89606 0.90304 0.90724 Beta virt. eigenvalues -- 0.91664 0.92128 0.92674 0.93290 0.93780 Beta virt. eigenvalues -- 0.94110 0.95352 0.95580 0.96635 0.97001 Beta virt. eigenvalues -- 0.97605 0.97712 0.98512 0.99091 1.00400 Beta virt. eigenvalues -- 1.00646 1.01204 1.01429 1.02306 1.02879 Beta virt. eigenvalues -- 1.02993 1.03684 1.03955 1.05220 1.06364 Beta virt. eigenvalues -- 1.07297 1.07708 1.07803 1.09377 1.10268 Beta virt. eigenvalues -- 1.10609 1.11280 1.11690 1.12694 1.13554 Beta virt. eigenvalues -- 1.13961 1.14799 1.15895 1.16452 1.17466 Beta virt. eigenvalues -- 1.17919 1.18643 1.18749 1.19977 1.20464 Beta virt. eigenvalues -- 1.21462 1.21855 1.23580 1.24381 1.24662 Beta virt. eigenvalues -- 1.24934 1.25696 1.27335 1.27640 1.28550 Beta virt. eigenvalues -- 1.29014 1.29817 1.30301 1.32962 1.33640 Beta virt. eigenvalues -- 1.34610 1.35055 1.35746 1.36365 1.37112 Beta virt. eigenvalues -- 1.38227 1.38444 1.39314 1.40020 1.41889 Beta virt. eigenvalues -- 1.42584 1.42944 1.43782 1.44935 1.45494 Beta virt. eigenvalues -- 1.46556 1.46623 1.46997 1.48387 1.49152 Beta virt. eigenvalues -- 1.49531 1.50744 1.51306 1.52070 1.53138 Beta virt. eigenvalues -- 1.53931 1.54434 1.55098 1.55893 1.56600 Beta virt. eigenvalues -- 1.57340 1.57891 1.58193 1.58994 1.60123 Beta virt. eigenvalues -- 1.60855 1.61252 1.61609 1.62458 1.63100 Beta virt. eigenvalues -- 1.63671 1.64895 1.65754 1.65912 1.67237 Beta virt. eigenvalues -- 1.68145 1.68464 1.69313 1.69544 1.70681 Beta virt. eigenvalues -- 1.71119 1.72166 1.73240 1.73850 1.74754 Beta virt. eigenvalues -- 1.75483 1.76014 1.76722 1.78029 1.78981 Beta virt. eigenvalues -- 1.79496 1.80856 1.81592 1.82426 1.83663 Beta virt. eigenvalues -- 1.84073 1.84495 1.86402 1.87861 1.88686 Beta virt. eigenvalues -- 1.89397 1.90198 1.91202 1.92090 1.92620 Beta virt. eigenvalues -- 1.93920 1.95267 1.96404 1.98109 1.99401 Beta virt. eigenvalues -- 2.00078 2.01526 2.02142 2.04067 2.04716 Beta virt. eigenvalues -- 2.05132 2.07748 2.07932 2.08351 2.08995 Beta virt. eigenvalues -- 2.10186 2.10664 2.11193 2.12274 2.13212 Beta virt. eigenvalues -- 2.14055 2.15235 2.15740 2.17533 2.18156 Beta virt. eigenvalues -- 2.19191 2.19887 2.20523 2.21810 2.22819 Beta virt. eigenvalues -- 2.24622 2.25516 2.26561 2.28169 2.28386 Beta virt. eigenvalues -- 2.30568 2.31235 2.31798 2.32566 2.33549 Beta virt. eigenvalues -- 2.35733 2.37014 2.37981 2.39998 2.40686 Beta virt. eigenvalues -- 2.42204 2.42594 2.43924 2.45818 2.46245 Beta virt. eigenvalues -- 2.48723 2.49994 2.50299 2.52022 2.54444 Beta virt. eigenvalues -- 2.54861 2.56161 2.57810 2.59198 2.61883 Beta virt. eigenvalues -- 2.63351 2.66212 2.68113 2.69079 2.69468 Beta virt. eigenvalues -- 2.70329 2.72584 2.74632 2.76086 2.76615 Beta virt. eigenvalues -- 2.79278 2.80961 2.84507 2.85716 2.87437 Beta virt. eigenvalues -- 2.89669 2.91091 2.92379 2.94439 2.95006 Beta virt. eigenvalues -- 2.97642 2.99853 3.01050 3.03817 3.04592 Beta virt. eigenvalues -- 3.06751 3.11183 3.13824 3.13982 3.19123 Beta virt. eigenvalues -- 3.20284 3.22058 3.23396 3.24189 3.25586 Beta virt. eigenvalues -- 3.27116 3.27496 3.29742 3.30832 3.33055 Beta virt. eigenvalues -- 3.34128 3.34563 3.35584 3.39300 3.40999 Beta virt. eigenvalues -- 3.43120 3.43588 3.44627 3.46587 3.47491 Beta virt. eigenvalues -- 3.48422 3.50058 3.50960 3.51602 3.52523 Beta virt. eigenvalues -- 3.54489 3.55416 3.56542 3.57642 3.58433 Beta virt. eigenvalues -- 3.60008 3.61813 3.62675 3.64493 3.65084 Beta virt. eigenvalues -- 3.67245 3.68998 3.69195 3.70587 3.71769 Beta virt. eigenvalues -- 3.73335 3.74401 3.74915 3.76309 3.76916 Beta virt. eigenvalues -- 3.78744 3.79800 3.81786 3.82300 3.84524 Beta virt. eigenvalues -- 3.84916 3.88139 3.88557 3.91214 3.92963 Beta virt. eigenvalues -- 3.94416 3.95209 3.95878 3.97082 3.98704 Beta virt. eigenvalues -- 4.01408 4.02390 4.03644 4.04585 4.05659 Beta virt. eigenvalues -- 4.06163 4.07725 4.08660 4.09158 4.11230 Beta virt. eigenvalues -- 4.11556 4.12720 4.13566 4.15262 4.16092 Beta virt. eigenvalues -- 4.17635 4.18365 4.20818 4.22746 4.24512 Beta virt. eigenvalues -- 4.28079 4.28451 4.29725 4.30465 4.32823 Beta virt. eigenvalues -- 4.35417 4.36442 4.38199 4.39353 4.39704 Beta virt. eigenvalues -- 4.40889 4.44588 4.45465 4.46730 4.48572 Beta virt. eigenvalues -- 4.49120 4.52743 4.53486 4.55457 4.56517 Beta virt. eigenvalues -- 4.58352 4.59411 4.60227 4.60322 4.61973 Beta virt. eigenvalues -- 4.63707 4.64467 4.66088 4.67942 4.69534 Beta virt. eigenvalues -- 4.69982 4.72011 4.73337 4.76551 4.76949 Beta virt. eigenvalues -- 4.79547 4.80268 4.81654 4.84577 4.86518 Beta virt. eigenvalues -- 4.87463 4.90269 4.90759 4.93400 4.94045 Beta virt. eigenvalues -- 4.97159 4.98809 5.01304 5.01712 5.03027 Beta virt. eigenvalues -- 5.05096 5.05597 5.06900 5.10433 5.10902 Beta virt. eigenvalues -- 5.11596 5.13206 5.14345 5.15643 5.17655 Beta virt. eigenvalues -- 5.18973 5.20260 5.22114 5.22329 5.24973 Beta virt. eigenvalues -- 5.26342 5.26896 5.29566 5.31208 5.32874 Beta virt. eigenvalues -- 5.35625 5.38140 5.40546 5.42732 5.43767 Beta virt. eigenvalues -- 5.47489 5.48377 5.51935 5.54595 5.55432 Beta virt. eigenvalues -- 5.58667 5.63415 5.65690 5.67227 5.68370 Beta virt. eigenvalues -- 5.72468 5.76747 5.80910 5.84438 5.86695 Beta virt. eigenvalues -- 5.88796 5.90926 5.93301 5.95128 5.96198 Beta virt. eigenvalues -- 5.97847 5.99373 6.00050 6.05105 6.07733 Beta virt. eigenvalues -- 6.11123 6.13952 6.22667 6.23877 6.27577 Beta virt. eigenvalues -- 6.28150 6.29741 6.31405 6.36314 6.39225 Beta virt. eigenvalues -- 6.42882 6.44524 6.45165 6.49278 6.51401 Beta virt. eigenvalues -- 6.54534 6.57365 6.58538 6.58972 6.62558 Beta virt. eigenvalues -- 6.65148 6.66332 6.69313 6.70809 6.72615 Beta virt. eigenvalues -- 6.78190 6.81848 6.82528 6.84710 6.89954 Beta virt. eigenvalues -- 6.92583 6.94397 6.94822 6.98503 7.00656 Beta virt. eigenvalues -- 7.03602 7.04704 7.09864 7.12439 7.17647 Beta virt. eigenvalues -- 7.21839 7.22376 7.25537 7.29035 7.31707 Beta virt. eigenvalues -- 7.34198 7.39822 7.46524 7.49863 7.61269 Beta virt. eigenvalues -- 7.73562 7.82123 7.83463 7.97322 8.20985 Beta virt. eigenvalues -- 8.33398 8.37529 13.45827 14.86369 15.02003 Beta virt. eigenvalues -- 15.60343 17.34601 17.65810 18.00199 18.55993 Beta virt. eigenvalues -- 18.89061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376575 0.427380 0.007319 -0.011333 -0.017344 -0.007520 2 C 0.427380 6.253195 0.374915 0.418303 -0.312212 -0.178003 3 H 0.007319 0.374915 0.410535 -0.012265 -0.011599 -0.015476 4 H -0.011333 0.418303 -0.012265 0.390081 -0.039814 -0.017195 5 C -0.017344 -0.312212 -0.011599 -0.039814 5.686538 0.399359 6 H -0.007520 -0.178003 -0.015476 -0.017195 0.399359 0.626618 7 C -0.010540 0.116504 -0.002849 0.007315 -0.134720 -0.068485 8 H -0.009895 -0.073672 -0.029689 -0.004275 0.034190 0.036459 9 H -0.008142 0.036795 -0.001517 0.007199 -0.030656 -0.035073 10 C 0.006871 -0.038909 0.010940 0.003191 -0.079563 0.007691 11 H 0.001145 0.013286 0.000409 0.000834 0.033163 -0.021040 12 C -0.000298 0.002678 -0.000842 -0.000890 -0.061461 -0.003497 13 H 0.000236 0.000150 -0.000136 -0.000279 0.003188 0.000577 14 H -0.000031 -0.000027 0.000185 -0.000007 -0.008498 -0.000396 15 H -0.000115 -0.000763 -0.000240 -0.000031 -0.010844 0.000285 16 O 0.000185 0.080268 0.013221 -0.004524 -0.057333 -0.033793 17 O 0.006517 0.042311 0.005368 -0.019650 -0.164929 0.018238 18 H -0.001013 -0.016137 -0.000299 -0.000894 0.009554 0.028049 19 O 0.000254 0.001540 -0.000311 -0.000044 0.019878 -0.003205 20 O -0.000023 0.000073 0.000006 -0.000028 0.010980 0.000627 7 8 9 10 11 12 1 H -0.010540 -0.009895 -0.008142 0.006871 0.001145 -0.000298 2 C 0.116504 -0.073672 0.036795 -0.038909 0.013286 0.002678 3 H -0.002849 -0.029689 -0.001517 0.010940 0.000409 -0.000842 4 H 0.007315 -0.004275 0.007199 0.003191 0.000834 -0.000890 5 C -0.134720 0.034190 -0.030656 -0.079563 0.033163 -0.061461 6 H -0.068485 0.036459 -0.035073 0.007691 -0.021040 -0.003497 7 C 5.934947 0.272019 0.483401 -0.254553 -0.007256 0.083830 8 H 0.272019 0.643937 -0.028806 -0.063714 0.021930 -0.053687 9 H 0.483401 -0.028806 0.506811 -0.143972 0.007679 -0.003588 10 C -0.254553 -0.063714 -0.143972 6.352786 0.264678 -0.164887 11 H -0.007256 0.021930 0.007679 0.264678 0.584230 -0.142178 12 C 0.083830 -0.053687 -0.003588 -0.164887 -0.142178 6.133899 13 H -0.007929 0.008697 0.001723 0.055136 0.026717 0.257972 14 H 0.008476 -0.022074 -0.001230 -0.054675 -0.019381 0.447457 15 H -0.005893 -0.004531 -0.001922 -0.036357 -0.039744 0.477785 16 O 0.030435 -0.010463 -0.004486 -0.025647 0.000221 -0.016226 17 O -0.012679 -0.008053 -0.001697 0.009613 -0.002191 0.005260 18 H 0.001248 0.000607 -0.000448 0.000116 -0.001627 0.000117 19 O -0.021119 -0.017036 0.063010 -0.200186 -0.022065 0.083645 20 O -0.030313 0.003871 -0.007672 -0.130468 0.065095 0.013535 13 14 15 16 17 18 1 H 0.000236 -0.000031 -0.000115 0.000185 0.006517 -0.001013 2 C 0.000150 -0.000027 -0.000763 0.080268 0.042311 -0.016137 3 H -0.000136 0.000185 -0.000240 0.013221 0.005368 -0.000299 4 H -0.000279 -0.000007 -0.000031 -0.004524 -0.019650 -0.000894 5 C 0.003188 -0.008498 -0.010844 -0.057333 -0.164929 0.009554 6 H 0.000577 -0.000396 0.000285 -0.033793 0.018238 0.028049 7 C -0.007929 0.008476 -0.005893 0.030435 -0.012679 0.001248 8 H 0.008697 -0.022074 -0.004531 -0.010463 -0.008053 0.000607 9 H 0.001723 -0.001230 -0.001922 -0.004486 -0.001697 -0.000448 10 C 0.055136 -0.054675 -0.036357 -0.025647 0.009613 0.000116 11 H 0.026717 -0.019381 -0.039744 0.000221 -0.002191 -0.001627 12 C 0.257972 0.447457 0.477785 -0.016226 0.005260 0.000117 13 H 0.352190 -0.021090 -0.029916 0.005768 -0.002102 -0.000673 14 H -0.021090 0.386015 0.023332 0.001572 0.000907 -0.000202 15 H -0.029916 0.023332 0.366431 -0.003497 0.000246 0.000052 16 O 0.005768 0.001572 -0.003497 8.620811 -0.195672 0.027110 17 O -0.002102 0.000907 0.000246 -0.195672 8.458317 0.191459 18 H -0.000673 -0.000202 0.000052 0.027110 0.191459 0.592159 19 O -0.005328 0.021124 0.001834 0.002027 -0.000025 -0.000005 20 O -0.002311 0.002688 0.003649 0.001280 -0.000218 -0.000048 19 20 1 H 0.000254 -0.000023 2 C 0.001540 0.000073 3 H -0.000311 0.000006 4 H -0.000044 -0.000028 5 C 0.019878 0.010980 6 H -0.003205 0.000627 7 C -0.021119 -0.030313 8 H -0.017036 0.003871 9 H 0.063010 -0.007672 10 C -0.200186 -0.130468 11 H -0.022065 0.065095 12 C 0.083645 0.013535 13 H -0.005328 -0.002311 14 H 0.021124 0.002688 15 H 0.001834 0.003649 16 O 0.002027 0.001280 17 O -0.000025 -0.000218 18 H -0.000005 -0.000048 19 O 8.598998 -0.282565 20 O -0.282565 8.744464 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005156 0.005305 0.000942 -0.001629 0.000021 0.001354 2 C 0.005305 -0.000865 0.002939 -0.000062 0.003167 0.001976 3 H 0.000942 0.002939 0.000166 -0.000432 -0.001911 0.000599 4 H -0.001629 -0.000062 -0.000432 0.000694 -0.000128 -0.001127 5 C 0.000021 0.003167 -0.001911 -0.000128 0.000551 -0.002230 6 H 0.001354 0.001976 0.000599 -0.001127 -0.002230 0.004639 7 C -0.004392 0.006668 0.000138 0.001552 0.006970 0.000189 8 H -0.005181 -0.017137 -0.001739 0.000448 0.001876 -0.000655 9 H 0.001877 0.000874 0.000205 0.000080 0.002551 0.000474 10 C -0.002942 -0.003135 -0.000179 0.000191 -0.011961 -0.003288 11 H -0.000206 -0.002720 -0.000051 -0.000057 -0.009857 -0.001705 12 C 0.000123 0.002391 -0.000173 0.000073 0.007489 -0.000248 13 H 0.000068 -0.000029 0.000031 -0.000002 -0.002120 0.000220 14 H -0.000004 0.000159 -0.000029 -0.000004 0.000560 -0.000014 15 H -0.000005 0.000365 0.000007 0.000019 0.002568 0.000015 16 O -0.000651 -0.000609 -0.000335 0.000216 -0.000831 -0.000454 17 O -0.000278 0.000208 -0.000138 0.000072 0.000366 -0.000416 18 H 0.000038 0.000153 0.000010 0.000012 0.000013 0.000184 19 O 0.000536 0.000963 0.000064 0.000060 0.003819 0.000354 20 O -0.000107 -0.000557 -0.000019 -0.000036 -0.002387 0.000234 7 8 9 10 11 12 1 H -0.004392 -0.005181 0.001877 -0.002942 -0.000206 0.000123 2 C 0.006668 -0.017137 0.000874 -0.003135 -0.002720 0.002391 3 H 0.000138 -0.001739 0.000205 -0.000179 -0.000051 -0.000173 4 H 0.001552 0.000448 0.000080 0.000191 -0.000057 0.000073 5 C 0.006970 0.001876 0.002551 -0.011961 -0.009857 0.007489 6 H 0.000189 -0.000655 0.000474 -0.003288 -0.001705 -0.000248 7 C 0.041495 -0.008070 -0.000119 -0.035032 -0.002790 -0.016267 8 H -0.008070 0.028376 -0.007358 0.000804 -0.001709 0.007461 9 H -0.000119 -0.007358 0.000504 -0.001061 -0.000707 0.001567 10 C -0.035032 0.000804 -0.001061 -0.000068 0.010729 0.026965 11 H -0.002790 -0.001709 -0.000707 0.010729 0.015441 0.009111 12 C -0.016267 0.007461 0.001567 0.026965 0.009111 -0.013941 13 H 0.003890 -0.003840 -0.000077 -0.008395 -0.006774 0.015633 14 H -0.000258 0.003252 0.000050 0.001673 0.003022 -0.007175 15 H -0.005110 0.000764 0.000115 0.010990 0.002709 -0.009165 16 O -0.000984 0.003381 -0.000177 0.000168 0.001905 -0.001558 17 O -0.000367 0.000895 -0.000029 -0.000140 0.000515 -0.000597 18 H -0.000104 -0.000116 0.000021 -0.000134 0.000022 -0.000021 19 O 0.035052 -0.001407 -0.001048 -0.009756 -0.015049 -0.018381 20 O -0.010063 0.000368 0.000351 0.004856 0.004363 0.004455 13 14 15 16 17 18 1 H 0.000068 -0.000004 -0.000005 -0.000651 -0.000278 0.000038 2 C -0.000029 0.000159 0.000365 -0.000609 0.000208 0.000153 3 H 0.000031 -0.000029 0.000007 -0.000335 -0.000138 0.000010 4 H -0.000002 -0.000004 0.000019 0.000216 0.000072 0.000012 5 C -0.002120 0.000560 0.002568 -0.000831 0.000366 0.000013 6 H 0.000220 -0.000014 0.000015 -0.000454 -0.000416 0.000184 7 C 0.003890 -0.000258 -0.005110 -0.000984 -0.000367 -0.000104 8 H -0.003840 0.003252 0.000764 0.003381 0.000895 -0.000116 9 H -0.000077 0.000050 0.000115 -0.000177 -0.000029 0.000021 10 C -0.008395 0.001673 0.010990 0.000168 -0.000140 -0.000134 11 H -0.006774 0.003022 0.002709 0.001905 0.000515 0.000022 12 C 0.015633 -0.007175 -0.009165 -0.001558 -0.000597 -0.000021 13 H -0.009170 0.002543 0.006827 -0.000045 0.000134 0.000057 14 H 0.002543 -0.000052 -0.003200 -0.000121 -0.000055 -0.000004 15 H 0.006827 -0.003200 -0.007087 -0.000334 -0.000108 -0.000014 16 O -0.000045 -0.000121 -0.000334 0.000723 0.000077 -0.000205 17 O 0.000134 -0.000055 -0.000108 0.000077 -0.000123 -0.000067 18 H 0.000057 -0.000004 -0.000014 -0.000205 -0.000067 0.000096 19 O 0.000718 0.002510 -0.007776 -0.000347 -0.000016 0.000014 20 O 0.001261 -0.003289 0.005783 0.000212 0.000030 0.000004 19 20 1 H 0.000536 -0.000107 2 C 0.000963 -0.000557 3 H 0.000064 -0.000019 4 H 0.000060 -0.000036 5 C 0.003819 -0.002387 6 H 0.000354 0.000234 7 C 0.035052 -0.010063 8 H -0.001407 0.000368 9 H -0.001048 0.000351 10 C -0.009756 0.004856 11 H -0.015049 0.004363 12 C -0.018381 0.004455 13 H 0.000718 0.001261 14 H 0.002510 -0.003289 15 H -0.007776 0.005783 16 O -0.000347 0.000212 17 O -0.000016 0.000030 18 H 0.000014 0.000004 19 O 0.469006 -0.168333 20 O -0.168333 0.870213 Mulliken charges and spin densities: 1 2 1 H 0.239772 0.000025 2 C -1.147676 0.000057 3 H 0.252326 0.000096 4 H 0.284305 -0.000060 5 C 0.732122 -0.001474 6 H 0.265780 0.000103 7 C -0.381841 0.012397 8 H 0.304184 0.000413 9 H 0.162590 -0.001907 10 C 0.481908 -0.019714 11 H 0.236095 0.006192 12 C -1.058625 0.007742 13 H 0.357410 0.000931 14 H 0.235853 -0.000436 15 H 0.260240 -0.002637 16 O -0.431255 0.000029 17 O -0.331021 -0.000038 18 H 0.170876 -0.000042 19 O -0.240420 0.290983 20 O -0.392622 0.707338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.371273 0.000118 5 C 0.997902 -0.001371 7 C 0.084934 0.010903 10 C 0.718004 -0.013521 12 C -0.205123 0.005599 16 O -0.431255 0.000029 17 O -0.160145 -0.000080 19 O -0.240420 0.290983 20 O -0.392622 0.707338 APT charges: 1 1 H 0.003730 2 C -0.022429 3 H -0.000120 4 H 0.010798 5 C 0.488342 6 H -0.066744 7 C -0.005618 8 H -0.004391 9 H 0.011167 10 C 0.450920 11 H -0.042397 12 C -0.030750 13 H 0.036064 14 H 0.002213 15 H 0.011679 16 O -0.334288 17 O -0.301971 18 H 0.240846 19 O -0.324058 20 O -0.122991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.008021 5 C 0.421597 7 C 0.001157 10 C 0.408524 12 C 0.019205 16 O -0.334288 17 O -0.061125 19 O -0.324058 20 O -0.122991 Electronic spatial extent (au): = 1641.4222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0667 Y= -0.2031 Z= -0.6082 Tot= 2.1638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7655 YY= -51.1642 ZZ= -52.1362 XY= -3.0922 XZ= 5.2089 YZ= 2.7344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0769 YY= 6.5245 ZZ= 5.5524 XY= -3.0922 XZ= 5.2089 YZ= 2.7344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8382 YYY= -11.2352 ZZZ= -5.5676 XYY= -5.5453 XXY= -6.1031 XXZ= 1.8369 XZZ= -3.1437 YZZ= -5.0380 YYZ= -8.5502 XYZ= -7.5530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1626.5402 YYYY= -384.1334 ZZZZ= -152.6222 XXXY= -7.5955 XXXZ= 38.3682 YYYX= 40.5842 YYYZ= 13.2218 ZZZX= 3.8298 ZZZY= 9.6699 XXYY= -297.9769 XXZZ= -260.5584 YYZZ= -88.3433 XXYZ= 16.4264 YYXZ= 14.9391 ZZXY= 17.7644 N-N= 4.901122362240D+02 E-N=-2.147059227536D+03 KE= 4.950177545865D+02 Exact polarizability: 99.495 -0.760 80.476 -1.488 2.050 72.689 Approx polarizability: 93.897 0.908 84.796 -1.523 3.437 83.771 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00214 -0.00076 -0.00071 2 C(13) 0.00003 0.03557 0.01269 0.01186 3 H(1) 0.00000 -0.00666 -0.00238 -0.00222 4 H(1) -0.00002 -0.07990 -0.02851 -0.02665 5 C(13) -0.00047 -0.52766 -0.18828 -0.17601 6 H(1) 0.00008 0.35331 0.12607 0.11785 7 C(13) 0.00027 0.30269 0.10801 0.10097 8 H(1) -0.00001 -0.02877 -0.01027 -0.00960 9 H(1) -0.00020 -0.88124 -0.31445 -0.29395 10 C(13) -0.01029 -11.56368 -4.12621 -3.85723 11 H(1) 0.00346 15.48524 5.52552 5.16532 12 C(13) 0.00470 5.28847 1.88706 1.76404 13 H(1) -0.00025 -1.13225 -0.40401 -0.37768 14 H(1) -0.00023 -1.01169 -0.36100 -0.33747 15 H(1) -0.00022 -0.99808 -0.35614 -0.33292 16 O(17) -0.00004 0.02634 0.00940 0.00878 17 O(17) -0.00002 0.01102 0.00393 0.00367 18 H(1) 0.00000 -0.00153 -0.00055 -0.00051 19 O(17) 0.03997 -24.22797 -8.64514 -8.08158 20 O(17) 0.03941 -23.89269 -8.52551 -7.96974 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001357 -0.000490 -0.000867 2 Atom 0.001629 -0.000788 -0.000841 3 Atom 0.001232 -0.000667 -0.000565 4 Atom 0.001102 -0.000541 -0.000561 5 Atom 0.002824 -0.001403 -0.001421 6 Atom 0.003459 -0.001831 -0.001628 7 Atom 0.009697 -0.005939 -0.003758 8 Atom 0.003765 -0.003226 -0.000538 9 Atom 0.007184 -0.002086 -0.005098 10 Atom 0.013133 -0.002156 -0.010976 11 Atom 0.012984 -0.004639 -0.008345 12 Atom -0.008094 0.017946 -0.009851 13 Atom 0.002050 0.000889 -0.002939 14 Atom -0.002832 -0.001436 0.004268 15 Atom -0.003312 0.008662 -0.005350 16 Atom 0.002208 -0.000939 -0.001269 17 Atom 0.001199 -0.000593 -0.000606 18 Atom 0.001079 -0.000415 -0.000664 19 Atom -0.573113 -0.367846 0.940959 20 Atom -1.105453 -0.614282 1.719735 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000969 -0.000131 0.000054 2 Atom -0.000509 -0.000294 0.000071 3 Atom -0.000427 -0.000624 0.000123 4 Atom -0.000242 -0.000059 0.000004 5 Atom -0.000324 -0.000881 -0.000053 6 Atom -0.000176 0.001113 -0.000003 7 Atom -0.000580 -0.004555 -0.000164 8 Atom -0.000783 -0.004456 0.000430 9 Atom -0.007152 -0.002740 0.001231 10 Atom 0.008609 -0.004568 -0.001908 11 Atom 0.009379 0.006333 0.003957 12 Atom 0.000532 -0.002613 -0.014006 13 Atom 0.004206 -0.001814 -0.001934 14 Atom 0.003066 -0.004238 -0.005612 15 Atom 0.006370 -0.004227 -0.006244 16 Atom 0.000969 -0.000338 -0.000174 17 Atom 0.000428 0.000059 -0.000005 18 Atom 0.000710 0.000229 0.000091 19 Atom -0.287830 0.650913 -0.915178 20 Atom -0.581758 1.158204 -1.683221 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.483 -0.172 -0.161 0.3962 0.9156 0.0684 1 H(1) Bbb -0.0009 -0.467 -0.167 -0.156 0.0220 -0.0839 0.9962 Bcc 0.0018 0.950 0.339 0.317 0.9179 -0.3932 -0.0534 Baa -0.0009 -0.120 -0.043 -0.040 0.1247 0.8816 -0.4553 2 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.1913 0.4289 0.8829 Bcc 0.0018 0.237 0.085 0.079 0.9736 -0.1972 -0.1152 Baa -0.0008 -0.410 -0.146 -0.137 0.3500 0.6387 0.6853 3 H(1) Bbb -0.0007 -0.399 -0.143 -0.133 -0.0501 0.7432 -0.6672 Bcc 0.0015 0.810 0.289 0.270 0.9354 -0.1992 -0.2921 Baa -0.0006 -0.308 -0.110 -0.103 0.1461 0.9378 0.3149 4 H(1) Bbb -0.0006 -0.300 -0.107 -0.100 -0.0126 -0.3165 0.9485 Bcc 0.0011 0.608 0.217 0.203 0.9892 -0.1425 -0.0344 Baa -0.0017 -0.222 -0.079 -0.074 0.2038 0.4472 0.8709 5 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 -0.0260 0.8917 -0.4519 Bcc 0.0030 0.405 0.145 0.135 0.9787 -0.0694 -0.1934 Baa -0.0019 -1.005 -0.359 -0.335 -0.1857 -0.5677 0.8020 6 H(1) Bbb -0.0018 -0.968 -0.345 -0.323 -0.0910 0.8227 0.5612 Bcc 0.0037 1.973 0.704 0.658 0.9784 -0.0312 0.2044 Baa -0.0061 -0.815 -0.291 -0.272 0.1250 0.9416 0.3127 7 C(13) Bbb -0.0050 -0.676 -0.241 -0.226 0.2661 -0.3355 0.9037 Bcc 0.0111 1.491 0.532 0.497 0.9558 -0.0297 -0.2925 Baa -0.0034 -1.800 -0.642 -0.601 0.4682 0.6051 0.6439 8 H(1) Bbb -0.0033 -1.743 -0.622 -0.582 -0.2622 0.7910 -0.5528 Bcc 0.0066 3.544 1.265 1.182 0.8438 -0.0900 -0.5290 Baa -0.0061 -3.247 -1.158 -1.083 0.4949 0.7500 0.4388 9 H(1) Bbb -0.0055 -2.947 -1.052 -0.983 -0.0730 -0.4673 0.8811 Bcc 0.0116 6.194 2.210 2.066 0.8659 -0.4681 -0.1765 Baa -0.0118 -1.587 -0.566 -0.529 0.1634 0.0489 0.9853 10 C(13) Bbb -0.0060 -0.808 -0.288 -0.270 -0.4055 0.9138 0.0219 Bcc 0.0179 2.395 0.855 0.799 0.8994 0.4031 -0.1692 Baa -0.0109 -5.801 -2.070 -1.935 -0.0337 -0.4991 0.8659 11 H(1) Bbb -0.0082 -4.356 -1.554 -1.453 -0.4704 0.7724 0.4268 Bcc 0.0190 10.157 3.624 3.388 0.8818 0.3929 0.2608 Baa -0.0163 -2.185 -0.780 -0.729 0.2619 0.3620 0.8946 12 C(13) Bbb -0.0076 -1.015 -0.362 -0.339 0.9639 -0.1432 -0.2243 Bcc 0.0238 3.200 1.142 1.068 0.0470 0.9211 -0.3865 Baa -0.0037 -1.999 -0.713 -0.667 0.0276 0.3635 0.9312 13 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.6928 -0.6785 0.2443 Bcc 0.0065 3.445 1.229 1.149 0.7206 0.6383 -0.2705 Baa -0.0053 -2.827 -1.009 -0.943 -0.6975 0.7086 0.1067 14 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 0.6072 0.5055 0.6130 Bcc 0.0099 5.259 1.876 1.754 -0.3804 -0.4923 0.7829 Baa -0.0088 -4.689 -1.673 -1.564 0.5225 0.1117 0.8453 15 H(1) Bbb -0.0054 -2.905 -1.037 -0.969 0.7564 -0.5182 -0.3991 Bcc 0.0142 7.594 2.710 2.533 0.3934 0.8479 -0.3553 Baa -0.0013 0.098 0.035 0.033 -0.0517 0.4926 0.8687 16 O(17) Bbb -0.0012 0.085 0.030 0.028 -0.2854 0.8263 -0.4855 Bcc 0.0025 -0.182 -0.065 -0.061 0.9570 0.2730 -0.0979 Baa -0.0007 0.050 0.018 0.017 -0.2223 0.9542 0.1999 17 O(17) Bbb -0.0006 0.044 0.016 0.015 0.0156 -0.2016 0.9794 Bcc 0.0013 -0.094 -0.034 -0.031 0.9748 0.2209 0.0299 Baa -0.0007 -0.373 -0.133 -0.124 -0.3824 0.9142 0.1342 18 H(1) Bbb -0.0007 -0.370 -0.132 -0.123 -0.0592 -0.1692 0.9838 Bcc 0.0014 0.743 0.265 0.248 0.9221 0.3682 0.1188 Baa -0.8638 62.505 22.303 20.849 -0.5117 0.6777 0.5282 19 O(17) Bbb -0.7760 56.151 20.036 18.730 0.8029 0.5959 0.0132 Bcc 1.6398 -118.656 -42.339 -39.579 0.3058 -0.4309 0.8490 Baa -1.5272 110.508 39.432 36.862 0.7982 -0.3690 -0.4760 20 O(17) Bbb -1.4819 107.228 38.262 35.768 0.5221 0.8181 0.2412 Bcc 3.0091 -217.737 -77.694 -72.629 0.3004 -0.4411 0.8457 --------------------------------------------------------------------------------- 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 --- -2.4758 0.0004 0.0009 0.0013 4.3655 8.9907 Low frequencies --- 36.7700 79.9404 112.2295 Diagonal vibrational polarizability: 21.3133830 55.6077328 71.1849571 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 -- 36.7499 79.9372 112.2174 Red. masses -- 4.3038 5.5062 4.5172 Frc consts -- 0.0034 0.0207 0.0335 IR Inten -- 2.9625 3.3547 0.9742 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.02 0.25 -0.17 -0.02 0.34 0.16 -0.03 0.12 2 6 -0.03 -0.03 0.12 -0.07 -0.08 0.23 0.06 -0.05 -0.01 3 1 -0.07 -0.16 0.12 0.04 -0.24 0.24 0.00 -0.17 -0.02 4 1 -0.01 -0.01 0.06 -0.10 -0.08 0.29 0.07 0.08 -0.10 5 6 0.01 0.05 0.04 -0.06 0.04 -0.01 0.02 -0.07 -0.07 6 1 0.03 0.16 0.05 -0.20 0.15 -0.02 0.06 0.01 -0.06 7 6 -0.01 0.02 0.09 0.00 0.09 -0.16 0.00 -0.13 0.01 8 1 -0.04 0.02 0.09 0.09 0.21 -0.14 -0.07 -0.21 0.01 9 1 0.03 0.02 0.10 -0.02 0.07 -0.28 0.00 -0.11 0.11 10 6 -0.03 -0.02 0.11 -0.03 0.05 -0.12 0.06 -0.07 0.03 11 1 -0.13 -0.18 0.17 -0.05 -0.02 -0.10 0.06 -0.16 0.06 12 6 0.04 0.10 0.27 -0.04 0.10 -0.04 0.18 0.02 0.13 13 1 0.03 0.12 0.44 -0.04 0.10 -0.01 0.19 0.00 0.23 14 1 0.15 0.25 0.20 -0.05 0.18 -0.06 0.23 0.13 0.08 15 1 -0.01 0.03 0.27 -0.03 0.08 0.02 0.17 0.01 0.13 16 8 0.05 0.00 -0.10 0.08 -0.02 -0.10 -0.03 -0.08 -0.17 17 8 0.10 0.01 -0.19 0.00 -0.02 0.04 -0.27 0.16 0.10 18 1 0.16 0.09 -0.24 -0.06 0.07 -0.08 -0.52 0.19 -0.08 19 8 -0.04 -0.02 -0.12 -0.03 0.05 -0.18 -0.02 0.06 -0.07 20 8 -0.11 -0.10 -0.16 0.13 -0.20 0.30 0.06 0.09 0.04 4 5 6 A A A Frequencies -- 124.0368 184.4061 220.1414 Red. masses -- 4.4625 2.7598 1.0793 Frc consts -- 0.0405 0.0553 0.0308 IR Inten -- 4.5935 5.5136 52.9067 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.03 -0.23 0.00 0.02 0.11 -0.17 -0.05 -0.36 2 6 0.03 0.10 -0.07 -0.09 -0.04 -0.13 0.01 0.02 -0.01 3 1 0.02 0.27 -0.07 -0.40 -0.22 -0.16 0.27 0.32 0.01 4 1 0.03 0.07 -0.05 0.04 0.02 -0.45 -0.06 -0.20 0.29 5 6 -0.01 -0.02 0.09 0.05 0.06 -0.01 0.00 0.01 0.00 6 1 0.06 -0.11 0.09 0.19 0.11 0.00 0.01 0.02 0.00 7 6 -0.02 -0.10 0.15 -0.02 0.03 0.16 -0.01 -0.01 0.01 8 1 -0.03 -0.29 0.14 -0.11 -0.15 0.14 -0.02 -0.04 0.01 9 1 -0.03 -0.06 0.33 0.01 0.07 0.33 0.01 0.00 0.04 10 6 -0.02 -0.02 -0.02 -0.05 0.06 0.04 -0.01 -0.01 0.01 11 1 -0.16 -0.03 0.00 -0.14 0.13 0.03 -0.01 -0.01 0.01 12 6 0.17 -0.01 -0.07 0.01 -0.03 -0.09 0.00 -0.01 0.00 13 1 0.16 0.01 0.12 0.00 0.00 -0.04 0.01 -0.02 -0.01 14 1 0.39 -0.01 -0.12 0.14 -0.13 -0.09 -0.01 -0.01 0.01 15 1 0.08 -0.03 -0.24 -0.05 -0.01 -0.24 0.01 0.00 0.01 16 8 -0.15 0.03 0.15 0.15 0.01 -0.07 0.01 0.00 -0.02 17 8 0.04 -0.01 -0.14 0.03 0.00 0.14 0.00 -0.03 0.04 18 1 0.20 -0.13 0.07 -0.04 0.21 -0.12 0.08 0.52 -0.50 19 8 -0.10 0.10 -0.22 -0.03 0.02 -0.03 -0.02 0.00 0.00 20 8 0.04 -0.06 0.15 -0.06 -0.10 0.02 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 235.7952 244.3239 254.5303 Red. masses -- 1.3398 1.1400 2.8135 Frc consts -- 0.0439 0.0401 0.1074 IR Inten -- 21.4362 14.1391 11.6493 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.11 0.34 0.10 0.02 0.15 0.08 0.08 -0.03 2 6 0.04 0.06 0.01 0.00 0.00 0.00 0.09 0.10 0.04 3 1 -0.19 -0.21 -0.01 -0.11 -0.12 -0.01 0.25 0.15 0.05 4 1 0.09 0.34 -0.27 0.03 0.11 -0.13 0.01 0.13 0.19 5 6 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.07 -0.08 6 1 -0.03 -0.01 -0.01 -0.02 -0.04 0.00 -0.02 0.13 -0.08 7 6 0.00 -0.02 -0.04 0.01 0.01 -0.03 -0.01 -0.05 -0.04 8 1 0.02 0.02 -0.04 0.04 0.05 -0.03 -0.07 -0.10 -0.04 9 1 0.04 -0.04 -0.08 -0.02 0.00 -0.08 0.10 -0.06 0.03 10 6 -0.01 -0.05 -0.01 0.01 0.01 -0.02 -0.07 -0.11 -0.01 11 1 0.00 -0.09 0.00 0.03 0.02 -0.03 -0.07 -0.14 -0.01 12 6 0.00 -0.03 0.02 -0.02 0.02 0.00 -0.03 -0.08 0.03 13 1 0.09 -0.17 -0.19 -0.19 0.28 0.41 -0.12 0.06 0.32 14 1 -0.27 -0.02 0.08 0.47 0.07 -0.12 0.29 -0.02 -0.06 15 1 0.17 0.11 0.18 -0.33 -0.27 -0.24 -0.22 -0.24 -0.13 16 8 -0.02 0.02 0.03 -0.04 -0.01 0.03 0.12 0.05 -0.09 17 8 0.03 -0.07 0.02 -0.01 -0.03 0.00 0.07 -0.06 0.06 18 1 0.14 0.33 -0.33 0.07 0.25 -0.25 -0.01 -0.40 0.37 19 8 -0.05 0.00 -0.03 0.03 -0.01 0.03 -0.15 -0.02 -0.01 20 8 0.00 0.04 0.01 0.02 0.02 0.00 -0.04 0.11 0.05 10 11 12 A A A Frequencies -- 316.7735 326.3077 361.7169 Red. masses -- 4.1796 3.1670 3.1905 Frc consts -- 0.2471 0.1987 0.2459 IR Inten -- 3.1850 0.4321 2.9033 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.13 -0.09 0.40 -0.07 -0.04 0.23 -0.06 -0.01 2 6 -0.08 -0.17 -0.06 0.22 -0.01 0.00 0.12 -0.03 0.00 3 1 -0.19 -0.13 -0.07 0.24 0.06 0.00 0.15 -0.01 0.00 4 1 0.01 -0.39 -0.14 0.16 0.16 0.02 0.08 0.09 0.02 5 6 0.09 -0.03 0.08 0.09 -0.12 0.03 0.04 -0.09 0.01 6 1 0.10 -0.11 0.08 0.14 -0.13 0.04 0.00 -0.15 0.00 7 6 0.09 0.02 -0.03 0.01 -0.01 0.09 0.00 0.08 -0.10 8 1 0.21 0.20 -0.01 0.00 -0.12 0.08 0.09 0.44 -0.08 9 1 0.13 -0.05 -0.24 -0.11 0.04 0.17 -0.03 0.00 -0.46 10 6 -0.03 -0.12 -0.02 -0.01 0.10 -0.01 -0.05 0.03 0.03 11 1 -0.09 -0.18 0.00 -0.06 0.13 -0.01 -0.03 0.05 0.02 12 6 -0.12 -0.11 0.04 -0.24 0.08 0.00 0.14 0.01 -0.06 13 1 -0.18 -0.02 0.05 -0.34 0.24 -0.11 0.24 -0.13 0.02 14 1 -0.11 -0.09 0.03 -0.32 0.05 0.03 0.27 -0.04 -0.08 15 1 -0.18 -0.21 0.08 -0.30 -0.08 0.11 0.17 0.17 -0.25 16 8 0.06 0.00 0.12 0.03 -0.13 -0.01 0.04 -0.08 0.04 17 8 0.08 0.24 -0.02 -0.02 -0.01 -0.01 0.02 0.10 -0.03 18 1 0.04 0.25 -0.07 -0.08 -0.03 -0.02 -0.03 0.11 -0.07 19 8 -0.12 -0.02 -0.11 -0.02 0.09 -0.07 -0.11 0.02 0.09 20 8 0.06 0.14 0.03 -0.03 -0.01 0.00 -0.21 -0.07 0.05 13 14 15 A A A Frequencies -- 446.5901 478.5742 566.7252 Red. masses -- 2.3970 2.9646 3.5222 Frc consts -- 0.2817 0.4001 0.6665 IR Inten -- 1.8603 5.9466 10.7183 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 -0.11 0.19 -0.01 -0.23 -0.19 0.01 0.01 2 6 -0.03 0.08 -0.01 -0.07 0.13 -0.02 0.08 -0.07 -0.02 3 1 -0.10 0.22 -0.01 -0.30 0.45 -0.04 -0.01 -0.14 -0.02 4 1 -0.01 0.10 -0.05 -0.03 0.23 -0.19 0.18 -0.36 -0.08 5 6 -0.03 0.01 0.09 -0.07 -0.03 0.19 0.17 0.10 0.06 6 1 0.01 0.08 0.09 -0.08 0.06 0.19 0.35 0.17 0.08 7 6 0.03 0.13 0.03 0.00 -0.01 0.03 0.19 0.09 0.09 8 1 0.13 0.54 0.05 0.22 0.00 0.05 0.37 0.20 0.11 9 1 0.02 0.02 -0.39 -0.05 -0.02 -0.04 0.21 0.04 -0.09 10 6 0.02 0.00 0.16 -0.07 -0.03 -0.14 -0.04 -0.02 -0.09 11 1 -0.09 -0.03 0.18 -0.07 0.01 -0.15 -0.15 0.04 -0.09 12 6 0.00 -0.14 0.02 0.01 0.10 -0.02 0.01 0.08 -0.03 13 1 -0.04 -0.08 -0.12 0.11 -0.03 0.14 0.08 -0.02 0.06 14 1 0.05 -0.41 0.08 0.00 0.37 -0.09 -0.02 0.27 -0.08 15 1 -0.07 -0.12 -0.16 0.11 0.16 0.11 0.09 0.15 0.06 16 8 -0.01 -0.07 -0.07 0.10 -0.14 -0.05 -0.11 0.06 -0.05 17 8 -0.07 -0.08 -0.02 0.01 0.03 -0.01 -0.13 -0.15 -0.01 18 1 -0.10 -0.12 0.01 -0.12 -0.05 0.01 -0.01 -0.11 0.00 19 8 0.03 0.05 -0.08 -0.01 -0.12 0.05 -0.09 -0.09 0.02 20 8 0.06 0.02 -0.01 0.05 0.03 0.00 -0.03 0.03 0.03 16 17 18 A A A Frequencies -- 586.7347 821.7166 873.9492 Red. masses -- 3.3584 2.6720 2.8217 Frc consts -- 0.6812 1.0630 1.2698 IR Inten -- 5.7990 10.5453 0.8390 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.05 -0.09 -0.10 0.12 0.11 0.02 -0.02 -0.03 2 6 -0.09 0.06 0.01 -0.07 0.07 0.00 -0.02 0.00 0.01 3 1 -0.30 0.19 -0.01 0.04 -0.03 0.01 -0.05 0.05 0.01 4 1 0.01 -0.08 -0.16 -0.12 0.12 0.09 -0.02 0.03 0.00 5 6 0.01 0.04 0.10 0.03 0.04 -0.08 -0.03 -0.05 0.00 6 1 -0.05 0.13 0.09 -0.14 -0.17 -0.08 -0.01 0.02 0.00 7 6 0.14 -0.14 -0.08 0.10 0.19 -0.05 0.01 -0.10 0.01 8 1 0.32 -0.13 -0.06 -0.13 -0.40 -0.09 0.02 0.11 0.02 9 1 0.15 -0.14 -0.08 0.17 0.33 0.58 -0.10 -0.12 -0.18 10 6 0.20 -0.03 -0.07 0.11 0.05 -0.01 0.16 0.05 0.12 11 1 0.39 -0.04 -0.09 0.06 -0.11 0.03 -0.01 -0.21 0.21 12 6 0.00 -0.03 0.02 0.03 -0.03 0.03 0.04 0.19 -0.05 13 1 -0.18 0.22 -0.08 -0.01 0.03 -0.09 -0.16 0.48 -0.50 14 1 -0.14 -0.02 0.04 0.02 -0.17 0.08 -0.05 -0.30 0.11 15 1 -0.11 -0.31 0.22 -0.02 -0.06 -0.02 -0.16 0.03 -0.24 16 8 0.01 0.00 -0.03 0.03 -0.15 0.08 -0.02 0.05 -0.04 17 8 -0.01 -0.02 0.00 -0.05 -0.01 -0.04 0.04 0.01 0.02 18 1 -0.01 -0.04 0.02 -0.09 -0.01 -0.06 0.03 0.01 0.02 19 8 -0.01 0.17 0.03 -0.08 -0.08 -0.01 -0.12 -0.17 -0.02 20 8 -0.18 -0.07 0.02 -0.02 0.02 0.02 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 901.5816 909.9026 975.7628 Red. masses -- 1.6437 2.2180 1.7056 Frc consts -- 0.7872 1.0819 0.9568 IR Inten -- 0.3303 2.4647 5.0921 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.24 -0.27 -0.33 0.19 0.05 0.42 -0.24 -0.09 2 6 0.10 -0.10 0.04 0.02 0.09 0.02 -0.08 -0.09 -0.02 3 1 -0.28 0.24 0.00 -0.20 -0.01 0.01 0.18 0.11 0.00 4 1 0.28 -0.20 -0.31 0.17 -0.28 -0.12 -0.26 0.40 0.12 5 6 -0.03 0.03 0.10 0.09 0.07 -0.01 -0.07 -0.04 -0.02 6 1 -0.28 0.19 0.07 -0.07 -0.01 -0.01 -0.05 -0.01 -0.02 7 6 -0.04 0.06 -0.10 0.04 -0.12 -0.10 0.15 0.01 0.01 8 1 -0.12 -0.28 -0.11 -0.08 -0.15 -0.11 0.26 -0.17 0.01 9 1 -0.13 0.17 0.25 0.21 -0.14 0.00 0.34 -0.01 0.15 10 6 0.01 0.03 -0.01 -0.13 -0.04 0.10 -0.06 -0.04 0.03 11 1 0.08 -0.12 0.02 -0.03 -0.19 0.14 0.01 -0.13 0.05 12 6 0.00 -0.02 0.04 -0.07 0.11 -0.01 -0.05 0.05 0.01 13 1 0.03 -0.07 -0.03 0.07 -0.09 -0.09 0.06 -0.12 -0.02 14 1 0.07 -0.19 0.08 0.14 -0.17 0.02 0.10 -0.08 0.01 15 1 -0.01 0.06 -0.12 -0.06 0.40 -0.43 -0.02 0.26 -0.24 16 8 -0.01 0.06 -0.02 0.02 -0.08 0.05 -0.01 0.05 -0.02 17 8 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.01 18 1 0.04 0.00 0.02 -0.05 -0.01 -0.03 0.04 0.01 0.01 19 8 -0.01 -0.01 0.00 0.05 0.04 0.00 0.03 0.03 0.00 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1018.6844 1038.5291 1069.2933 Red. masses -- 4.5192 1.7814 1.9847 Frc consts -- 2.7631 1.1320 1.3370 IR Inten -- 3.6367 6.7632 8.2493 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.19 -0.12 0.09 -0.11 -0.14 -0.05 -0.02 -0.10 2 6 0.01 -0.08 0.00 0.03 -0.04 0.04 -0.03 0.03 0.07 3 1 0.04 0.09 0.00 -0.15 0.15 0.01 -0.29 0.22 0.05 4 1 -0.01 0.09 -0.05 0.11 -0.05 -0.15 0.05 -0.01 -0.11 5 6 -0.05 0.08 -0.02 -0.02 0.07 -0.06 0.03 -0.11 -0.07 6 1 -0.18 0.06 -0.03 -0.36 0.07 -0.09 -0.20 -0.08 -0.10 7 6 -0.05 -0.03 0.03 0.04 0.03 0.02 0.10 -0.06 -0.01 8 1 -0.27 0.19 0.02 -0.29 0.12 0.00 -0.13 0.02 -0.03 9 1 0.28 -0.16 -0.11 0.46 -0.08 0.05 -0.02 -0.04 -0.05 10 6 0.00 -0.08 0.05 -0.02 -0.07 0.07 0.07 0.12 0.09 11 1 -0.09 0.01 0.04 -0.18 0.14 0.04 -0.13 0.46 0.02 12 6 0.06 0.05 -0.08 0.05 0.02 -0.09 -0.08 -0.06 -0.03 13 1 -0.14 0.33 -0.13 -0.10 0.24 -0.01 0.11 -0.33 0.35 14 1 -0.19 0.17 -0.06 -0.18 0.29 -0.11 0.09 0.31 -0.16 15 1 -0.05 -0.26 0.19 0.02 -0.21 0.24 0.15 0.19 0.08 16 8 0.28 0.08 0.17 -0.10 -0.08 -0.02 0.03 0.06 0.00 17 8 -0.25 -0.07 -0.15 0.08 0.03 0.04 -0.03 -0.01 -0.01 18 1 0.11 0.04 -0.06 -0.07 -0.01 0.00 0.06 0.02 0.00 19 8 0.01 0.01 0.01 0.01 0.01 0.00 -0.05 -0.04 -0.03 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1141.7372 1155.0271 1163.6731 Red. masses -- 2.4188 1.8289 2.4081 Frc consts -- 1.8577 1.4376 1.9213 IR Inten -- 11.9739 29.2499 27.1729 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 -0.12 0.25 -0.16 -0.07 0.23 -0.16 -0.10 2 6 -0.09 0.04 0.13 -0.06 -0.05 0.03 -0.04 -0.06 0.03 3 1 -0.39 0.42 0.10 0.02 0.23 0.04 0.02 0.18 0.02 4 1 -0.03 0.16 -0.09 -0.12 0.26 -0.01 -0.06 0.18 -0.06 5 6 0.18 -0.17 -0.08 0.12 0.10 -0.02 0.05 0.14 -0.08 6 1 0.34 -0.11 -0.07 0.41 0.26 0.01 0.06 0.29 -0.08 7 6 0.00 0.06 -0.01 -0.10 0.00 -0.01 0.00 -0.12 0.00 8 1 -0.18 -0.07 -0.04 -0.25 0.11 -0.02 0.14 0.08 0.01 9 1 -0.16 0.11 0.03 -0.13 0.00 -0.07 0.13 -0.20 -0.20 10 6 -0.11 -0.06 -0.05 0.11 -0.06 0.03 -0.06 0.18 -0.10 11 1 -0.17 -0.17 -0.01 0.40 -0.17 0.01 -0.30 0.37 -0.12 12 6 0.08 0.02 0.01 -0.07 0.01 -0.05 0.04 -0.03 0.12 13 1 -0.09 0.24 -0.18 0.06 -0.16 0.13 0.01 0.00 -0.11 14 1 -0.13 -0.13 0.09 0.10 0.20 -0.14 0.03 -0.41 0.24 15 1 -0.09 -0.24 0.05 0.07 0.23 -0.08 -0.07 -0.11 -0.03 16 8 -0.01 0.06 -0.01 -0.04 -0.05 0.03 -0.02 -0.07 0.05 17 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.07 0.02 0.01 -0.03 -0.01 0.00 -0.05 -0.01 -0.02 19 8 0.04 0.02 0.02 -0.02 0.00 -0.01 -0.02 -0.03 0.01 20 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1198.9429 1275.7647 1284.2663 Red. masses -- 2.3347 6.9118 1.4424 Frc consts -- 1.9774 6.6280 1.4017 IR Inten -- 2.5012 8.5862 14.3510 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.01 -0.15 0.05 0.02 0.09 -0.02 -0.03 -0.10 2 6 0.05 0.02 0.07 -0.02 -0.01 -0.04 0.02 0.00 0.03 3 1 -0.26 0.09 0.03 0.10 -0.04 -0.02 -0.04 0.02 0.02 4 1 0.19 -0.15 -0.18 -0.08 0.04 0.09 0.07 -0.01 -0.10 5 6 -0.08 -0.02 -0.16 0.04 0.01 0.08 -0.05 0.03 -0.09 6 1 -0.34 -0.01 -0.19 -0.07 -0.03 0.07 0.13 0.27 -0.08 7 6 0.00 0.04 0.20 0.01 -0.03 -0.01 0.01 -0.01 -0.01 8 1 0.07 0.32 0.21 -0.59 0.13 -0.05 0.66 -0.17 0.04 9 1 -0.04 -0.02 -0.12 0.00 -0.04 -0.06 -0.42 0.12 0.02 10 6 0.07 -0.07 -0.14 0.02 0.00 -0.03 -0.04 0.03 0.08 11 1 0.26 -0.25 -0.12 0.03 0.34 -0.14 -0.01 -0.25 0.15 12 6 -0.05 0.04 0.06 -0.01 0.01 0.04 0.02 -0.02 -0.06 13 1 0.08 -0.16 -0.09 0.04 -0.07 -0.03 -0.04 0.06 0.10 14 1 0.17 -0.20 0.07 0.05 -0.13 0.07 -0.09 0.15 -0.08 15 1 -0.05 0.20 -0.23 -0.05 0.04 -0.09 0.06 -0.08 0.14 16 8 0.01 -0.02 0.03 0.00 0.01 -0.02 0.01 -0.03 0.04 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.03 0.01 -0.02 0.03 0.00 0.02 -0.06 -0.01 -0.03 19 8 0.02 0.01 0.00 0.33 -0.20 -0.22 0.05 -0.03 -0.03 20 8 -0.03 0.00 0.01 -0.32 0.19 0.21 -0.04 0.03 0.03 31 32 33 A A A Frequencies -- 1308.8212 1361.7398 1374.5271 Red. masses -- 1.2212 1.2477 1.3894 Frc consts -- 1.2325 1.3632 1.5466 IR Inten -- 3.3115 8.1485 5.0957 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.07 -0.03 0.03 0.06 -0.07 0.01 -0.09 2 6 0.02 0.02 0.04 0.00 -0.01 -0.03 0.03 0.02 0.01 3 1 -0.10 0.01 0.02 0.04 0.02 -0.02 -0.09 -0.11 0.00 4 1 0.08 -0.08 -0.05 -0.06 0.08 0.04 0.04 -0.06 0.01 5 6 -0.04 -0.04 -0.02 0.04 0.00 -0.01 -0.11 -0.05 -0.02 6 1 0.36 -0.13 0.02 -0.31 0.20 -0.04 0.53 0.54 0.03 7 6 -0.07 0.03 -0.01 0.04 0.01 0.01 0.02 0.03 -0.04 8 1 0.23 -0.06 0.02 0.06 -0.07 0.01 -0.11 -0.07 -0.05 9 1 0.57 -0.13 0.05 -0.38 0.10 -0.04 0.04 0.04 0.04 10 6 -0.04 0.04 0.03 -0.06 -0.08 0.05 0.06 -0.09 0.00 11 1 0.59 0.20 -0.11 0.49 0.56 -0.21 -0.36 0.38 -0.07 12 6 0.01 0.00 0.00 0.03 0.02 0.03 -0.01 0.02 0.03 13 1 0.00 0.02 0.04 -0.04 0.12 -0.10 0.01 -0.01 -0.15 14 1 -0.03 -0.05 0.03 -0.09 0.01 0.05 0.07 0.02 0.01 15 1 0.00 -0.04 0.03 -0.06 0.01 -0.14 -0.05 0.07 -0.12 16 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.02 0.00 0.01 0.05 0.01 0.02 0.07 0.02 0.03 19 8 -0.01 -0.03 -0.03 -0.03 -0.01 -0.01 0.00 0.02 0.01 20 8 0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1382.8894 1409.0694 1416.8078 Red. masses -- 1.1855 1.2100 1.3038 Frc consts -- 1.3357 1.4154 1.5420 IR Inten -- 7.1831 62.7718 11.4182 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.10 0.12 0.16 -0.07 -0.10 0.42 -0.15 -0.24 2 6 0.02 0.00 -0.05 -0.04 0.03 0.03 -0.08 0.09 0.03 3 1 -0.06 0.02 -0.05 0.16 -0.09 0.04 0.27 -0.40 0.05 4 1 -0.10 0.09 0.15 0.09 -0.13 -0.16 0.13 -0.40 -0.15 5 6 0.03 -0.07 0.00 0.03 0.04 -0.01 -0.02 -0.02 0.00 6 1 -0.20 0.60 -0.01 -0.05 -0.29 -0.03 0.09 0.17 0.01 7 6 0.00 0.01 0.01 -0.05 0.01 -0.01 0.08 -0.01 0.01 8 1 -0.09 0.01 0.01 0.25 -0.02 0.02 -0.32 0.04 -0.02 9 1 0.19 -0.06 -0.03 -0.02 0.02 0.05 -0.13 0.02 -0.07 10 6 -0.02 0.06 -0.01 0.03 -0.04 0.01 -0.05 0.03 -0.01 11 1 0.13 -0.28 0.06 -0.17 0.14 -0.01 0.23 -0.13 0.00 12 6 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.02 13 1 0.04 -0.06 0.12 -0.02 0.03 -0.07 0.05 -0.05 0.11 14 1 -0.03 -0.07 0.00 0.04 0.04 -0.01 -0.08 -0.09 0.03 15 1 0.01 -0.08 0.11 0.01 0.06 -0.05 -0.03 -0.10 0.06 16 8 -0.01 -0.03 0.00 -0.01 -0.04 -0.04 0.00 0.00 0.01 17 8 -0.03 0.01 0.01 -0.04 0.02 0.02 0.00 0.00 0.00 18 1 0.49 0.11 0.21 0.72 0.17 0.30 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1421.3676 1427.6625 1480.1357 Red. masses -- 1.3598 1.5355 1.0772 Frc consts -- 1.6186 1.8439 1.3904 IR Inten -- 21.1448 21.4742 2.9440 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 -0.02 -0.25 0.02 -0.02 -0.06 -0.05 -0.23 2 6 0.01 0.00 0.00 0.06 -0.06 0.01 0.01 0.01 0.01 3 1 -0.04 -0.02 0.00 -0.17 0.13 -0.01 -0.12 -0.22 0.00 4 1 0.00 0.01 0.02 -0.02 0.24 0.01 -0.06 0.13 0.09 5 6 -0.03 0.00 0.00 -0.11 0.09 0.00 0.02 -0.01 0.01 6 1 0.10 0.00 0.01 0.38 -0.36 0.04 -0.02 0.02 0.00 7 6 0.04 -0.02 0.01 0.12 -0.03 0.01 -0.01 -0.06 -0.04 8 1 -0.18 0.09 0.00 -0.36 0.03 -0.03 0.10 0.61 0.00 9 1 0.01 -0.01 0.00 -0.29 0.06 -0.08 -0.02 0.12 0.59 10 6 -0.04 0.06 -0.02 -0.04 0.02 0.00 0.00 -0.01 -0.01 11 1 0.12 -0.20 0.02 0.17 -0.05 -0.01 0.01 0.02 -0.01 12 6 0.03 -0.13 0.07 0.01 0.03 -0.03 0.02 0.01 0.00 13 1 -0.31 0.38 -0.29 0.09 -0.09 0.17 0.03 -0.02 0.16 14 1 -0.05 0.51 -0.11 -0.09 -0.16 0.05 -0.22 -0.03 0.06 15 1 0.14 0.32 -0.36 -0.05 -0.13 0.09 -0.06 -0.01 -0.14 16 8 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.09 0.02 0.04 0.33 0.08 0.14 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.1389 1499.8664 1508.9675 Red. masses -- 1.0548 1.0602 1.0486 Frc consts -- 1.3837 1.4052 1.4067 IR Inten -- 6.3406 1.8442 9.7585 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.12 0.56 -0.05 -0.02 -0.10 0.34 -0.05 0.07 2 6 -0.03 -0.02 -0.03 0.00 0.00 0.01 0.02 0.02 -0.03 3 1 0.14 0.50 -0.01 -0.01 -0.09 0.00 -0.46 -0.04 -0.05 4 1 0.10 -0.38 -0.06 -0.01 0.07 -0.01 -0.14 -0.27 0.49 5 6 -0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 6 1 0.11 0.03 -0.01 -0.03 0.00 0.00 0.03 -0.07 -0.02 7 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.01 0.00 8 1 0.01 0.19 0.00 -0.01 -0.19 0.00 0.03 0.05 0.00 9 1 -0.01 0.05 0.18 0.04 -0.05 -0.19 -0.07 0.03 0.05 10 6 0.01 0.00 -0.01 0.03 -0.02 -0.02 -0.01 -0.01 0.00 11 1 -0.02 0.00 -0.01 -0.10 0.04 -0.02 0.02 0.05 -0.02 12 6 0.02 0.00 0.00 0.02 -0.02 -0.03 -0.02 0.00 -0.02 13 1 0.01 0.01 0.17 -0.18 0.29 0.56 -0.14 0.18 -0.02 14 1 -0.22 -0.02 0.05 -0.40 -0.28 0.15 0.26 -0.19 -0.01 15 1 -0.04 0.02 -0.15 0.20 0.34 -0.17 0.23 0.15 0.27 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.01 -0.02 0.00 -0.01 0.04 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.1309 3016.6932 3057.8576 Red. masses -- 1.0557 1.0841 1.0385 Frc consts -- 1.4203 5.8126 5.7213 IR Inten -- 6.1553 28.6873 7.8291 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.05 0.04 0.02 0.04 -0.01 0.15 0.54 -0.19 2 6 -0.02 -0.01 0.02 0.00 0.00 0.01 0.02 -0.04 -0.02 3 1 0.33 0.09 0.04 0.00 0.00 -0.06 -0.04 -0.01 0.63 4 1 0.11 0.12 -0.34 -0.02 -0.01 -0.01 -0.37 -0.11 -0.17 5 6 -0.01 -0.02 0.01 0.01 0.00 -0.08 0.00 0.00 0.00 6 1 0.02 0.08 0.01 -0.09 -0.01 0.98 0.00 0.00 -0.01 7 6 0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 8 1 -0.04 0.20 -0.01 0.01 0.00 -0.10 0.02 0.01 -0.21 9 1 -0.01 0.05 0.19 0.00 0.01 0.00 -0.04 -0.16 0.04 10 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.04 -0.03 -0.01 -0.01 -0.03 0.01 0.01 0.04 12 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.20 0.25 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.36 -0.26 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.22 0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.8774 3063.9921 3079.2292 Red. masses -- 1.0381 1.0602 1.0829 Frc consts -- 5.7381 5.8642 6.0496 IR Inten -- 9.1321 13.9349 18.1682 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.01 0.04 0.15 -0.05 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 -0.04 -0.01 0.00 0.17 0.00 0.00 0.02 4 1 0.03 0.01 0.01 -0.11 -0.03 -0.05 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.03 7 6 0.00 0.01 0.01 -0.01 -0.04 -0.05 0.00 -0.02 0.00 8 1 0.01 0.01 -0.16 -0.06 -0.04 0.73 -0.01 -0.01 0.11 9 1 -0.03 -0.12 0.03 0.13 0.50 -0.14 0.06 0.23 -0.06 10 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.08 11 1 -0.01 -0.01 -0.05 -0.03 -0.06 -0.23 0.13 0.25 0.90 12 6 -0.01 0.03 -0.04 0.00 0.00 -0.01 0.00 0.01 0.00 13 1 -0.37 -0.25 0.00 -0.07 -0.05 0.00 -0.09 -0.06 0.00 14 1 0.14 0.21 0.66 0.03 0.04 0.15 0.00 -0.01 -0.01 15 1 0.38 -0.27 -0.19 0.07 -0.05 -0.04 0.10 -0.07 -0.05 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 1 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 8 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 -- 3114.6434 3133.1999 3143.8976 Red. masses -- 1.1027 1.1024 1.1010 Frc consts -- 6.3029 6.3764 6.4119 IR Inten -- 7.8579 24.1448 14.9389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.11 0.04 0.18 0.66 -0.21 0.00 -0.01 0.00 2 6 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.00 0.00 0.00 3 1 -0.01 0.00 0.13 0.05 -0.01 -0.66 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.06 0.01 0.00 -0.08 0.00 0.00 0.01 7 6 -0.02 -0.06 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.05 0.01 -0.59 0.01 0.00 -0.10 -0.01 0.00 0.04 9 1 0.19 0.72 -0.18 0.03 0.13 -0.03 -0.01 -0.02 0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.02 -0.03 -0.12 0.00 0.00 -0.01 0.02 0.03 0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 13 1 0.02 0.01 0.00 0.00 0.00 0.00 0.31 0.20 -0.02 14 1 0.01 0.01 0.03 0.00 0.00 0.01 0.14 0.19 0.63 15 1 -0.04 0.02 0.02 -0.01 0.01 0.01 -0.48 0.33 0.21 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 1 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 8 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 -- 3155.6932 3162.8804 3830.5503 Red. masses -- 1.1012 1.1023 1.0686 Frc consts -- 6.4612 6.4968 9.2378 IR Inten -- 10.7836 5.2106 34.2449 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.26 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.01 0.32 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.80 0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.67 0.46 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.02 0.09 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.43 -0.32 -0.21 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 -0.02 0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.67 -0.64 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 587.126232294.872692622.23093 X 0.99940 -0.03348 0.00922 Y 0.03346 0.99944 0.00258 Z -0.00930 -0.00226 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14752 0.03774 0.03303 Rotational constants (GHZ): 3.07386 0.78642 0.68825 Zero-point vibrational energy 435566.5 (Joules/Mol) 104.10289 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.87 115.01 161.46 178.46 265.32 (Kelvin) 316.73 339.26 351.53 366.21 455.77 469.48 520.43 642.54 688.56 815.39 844.18 1182.27 1257.42 1297.17 1309.15 1403.90 1465.66 1494.21 1538.47 1642.70 1661.82 1674.26 1725.01 1835.54 1847.77 1883.10 1959.24 1977.64 1989.67 2027.33 2038.47 2045.03 2054.09 2129.58 2146.85 2157.97 2171.07 2174.18 4340.34 4399.57 4406.79 4408.40 4430.32 4481.27 4507.97 4523.36 4540.33 4550.67 5511.30 Zero-point correction= 0.165899 (Hartree/Particle) Thermal correction to Energy= 0.176918 Thermal correction to Enthalpy= 0.177862 Thermal correction to Gibbs Free Energy= 0.128250 Sum of electronic and zero-point Energies= -497.698470 Sum of electronic and thermal Energies= -497.687451 Sum of electronic and thermal Enthalpies= -497.686507 Sum of electronic and thermal Free Energies= -497.736119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.018 38.448 104.417 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.648 Vibrational 109.240 32.487 32.778 Vibration 1 0.594 1.982 5.427 Vibration 2 0.600 1.963 3.892 Vibration 3 0.607 1.939 3.230 Vibration 4 0.610 1.929 3.036 Vibration 5 0.631 1.861 2.283 Vibration 6 0.647 1.810 1.958 Vibration 7 0.655 1.786 1.834 Vibration 8 0.660 1.772 1.771 Vibration 9 0.665 1.755 1.699 Vibration 10 0.704 1.642 1.327 Vibration 11 0.710 1.623 1.278 Vibration 12 0.736 1.551 1.115 Vibration 13 0.806 1.368 0.806 Vibration 14 0.835 1.298 0.714 Vibration 15 0.923 1.103 0.511 Vibration 16 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.102140D-58 -58.990805 -135.831349 Total V=0 0.207515D+18 17.317050 39.873982 Vib (Bot) 0.123017D-72 -72.910035 -167.881560 Vib (Bot) 1 0.563140D+01 0.750616 1.728358 Vib (Bot) 2 0.257634D+01 0.411003 0.946370 Vib (Bot) 3 0.182427D+01 0.261088 0.601178 Vib (Bot) 4 0.164599D+01 0.216427 0.498343 Vib (Bot) 5 0.108750D+01 0.036430 0.083884 Vib (Bot) 6 0.898477D+00 -0.046493 -0.107054 Vib (Bot) 7 0.833154D+00 -0.079275 -0.182537 Vib (Bot) 8 0.800951D+00 -0.096394 -0.221955 Vib (Bot) 9 0.765134D+00 -0.116263 -0.267705 Vib (Bot) 10 0.594569D+00 -0.225798 -0.519919 Vib (Bot) 11 0.573902D+00 -0.241162 -0.555296 Vib (Bot) 12 0.506144D+00 -0.295726 -0.680934 Vib (Bot) 13 0.385053D+00 -0.414479 -0.954374 Vib (Bot) 14 0.349896D+00 -0.456062 -1.050121 Vib (Bot) 15 0.272448D+00 -0.564717 -1.300309 Vib (Bot) 16 0.257958D+00 -0.588450 -1.354957 Vib (V=0) 0.249931D+04 3.397821 7.823771 Vib (V=0) 1 0.615355D+01 0.789126 1.817030 Vib (V=0) 2 0.312441D+01 0.494768 1.139246 Vib (V=0) 3 0.239155D+01 0.378679 0.871940 Vib (V=0) 4 0.222026D+01 0.346403 0.797623 Vib (V=0) 5 0.169694D+01 0.229666 0.528826 Vib (V=0) 6 0.152823D+01 0.184189 0.424112 Vib (V=0) 7 0.147167D+01 0.167811 0.386399 Vib (V=0) 8 0.144421D+01 0.159629 0.367559 Vib (V=0) 9 0.141402D+01 0.150455 0.346435 Vib (V=0) 10 0.127686D+01 0.106143 0.244404 Vib (V=0) 11 0.126116D+01 0.100770 0.232032 Vib (V=0) 12 0.121146D+01 0.083311 0.191830 Vib (V=0) 13 0.113108D+01 0.053495 0.123176 Vib (V=0) 14 0.111027D+01 0.045428 0.104601 Vib (V=0) 15 0.106941D+01 0.029144 0.067107 Vib (V=0) 16 0.106262D+01 0.026378 0.060739 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.672863D+06 5.827927 13.419298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000280 -0.000003183 -0.000001180 2 6 -0.000004100 0.000005230 0.000002699 3 1 -0.000000528 -0.000001449 0.000000888 4 1 0.000002107 -0.000000836 -0.000001765 5 6 -0.000008201 0.000005552 -0.000005171 6 1 0.000003314 -0.000000565 0.000001262 7 6 -0.000000175 -0.000001060 -0.000002600 8 1 -0.000001041 -0.000001397 0.000004538 9 1 -0.000001967 -0.000001394 0.000000754 10 6 -0.000002495 -0.000004657 0.000002658 11 1 0.000001654 0.000000717 -0.000003888 12 6 0.000001711 -0.000005106 -0.000004413 13 1 0.000001911 0.000002119 0.000000986 14 1 0.000001210 0.000000545 0.000002895 15 1 -0.000000971 0.000001886 -0.000001218 16 8 -0.000002784 -0.000001219 0.000004130 17 8 0.000008015 -0.000000471 -0.000005412 18 1 -0.000000837 -0.000001155 -0.000000702 19 8 -0.000013966 0.000016784 -0.000007484 20 8 0.000017423 -0.000010340 0.000013023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017423 RMS 0.000005184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024103 RMS 0.000003252 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 --- 0.00148 0.00214 0.00271 0.00353 0.00441 Eigenvalues --- 0.00590 0.01074 0.03413 0.03813 0.04045 Eigenvalues --- 0.04226 0.04441 0.04471 0.04521 0.04663 Eigenvalues --- 0.05338 0.05569 0.06825 0.07088 0.07416 Eigenvalues --- 0.11192 0.12435 0.12573 0.13409 0.13621 Eigenvalues --- 0.14312 0.14642 0.17771 0.18105 0.18489 Eigenvalues --- 0.18996 0.20303 0.22644 0.24606 0.27151 Eigenvalues --- 0.28626 0.30133 0.30908 0.32091 0.33003 Eigenvalues --- 0.33652 0.34014 0.34061 0.34119 0.34215 Eigenvalues --- 0.34245 0.34815 0.35014 0.35077 0.35147 Eigenvalues --- 0.36872 0.43280 0.52607 0.53679 Angle between quadratic step and forces= 80.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052826 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R2 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R3 2.05491 0.00000 0.00000 0.00001 0.00001 2.05492 R4 2.86618 0.00000 0.00000 0.00001 0.00001 2.86619 R5 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07167 R6 2.87635 0.00000 0.00000 0.00000 0.00000 2.87635 R7 2.69517 0.00000 0.00000 0.00000 0.00000 2.69517 R8 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 R9 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R10 2.87804 0.00000 0.00000 -0.00003 -0.00003 2.87801 R11 2.06251 0.00000 0.00000 0.00002 0.00002 2.06253 R12 2.85758 0.00000 0.00000 -0.00001 -0.00001 2.85757 R13 2.76891 -0.00001 0.00000 -0.00002 -0.00002 2.76890 R14 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 R15 2.06055 0.00000 0.00000 0.00001 0.00001 2.06055 R16 2.05614 0.00000 0.00000 0.00001 0.00001 2.05615 R17 2.68997 0.00001 0.00000 0.00003 0.00003 2.69000 R18 1.81865 0.00000 0.00000 0.00000 0.00000 1.81865 R19 2.45412 -0.00002 0.00000 -0.00005 -0.00005 2.45407 A1 1.89731 0.00000 0.00000 -0.00001 -0.00001 1.89730 A2 1.89280 0.00000 0.00000 -0.00002 -0.00002 1.89278 A3 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A4 1.89758 0.00000 0.00000 0.00001 0.00001 1.89759 A5 1.92524 0.00000 0.00000 0.00001 0.00001 1.92525 A6 1.92873 0.00000 0.00000 0.00000 0.00000 1.92872 A7 1.91855 0.00000 0.00000 -0.00002 -0.00002 1.91853 A8 1.95836 0.00000 0.00000 -0.00006 -0.00006 1.95831 A9 1.94881 0.00000 0.00000 -0.00004 -0.00004 1.94877 A10 1.90758 0.00000 0.00000 0.00004 0.00004 1.90763 A11 1.88546 0.00000 0.00000 -0.00001 -0.00001 1.88545 A12 1.84226 0.00001 0.00000 0.00008 0.00008 1.84235 A13 1.91010 0.00000 0.00000 0.00002 0.00002 1.91012 A14 1.86595 0.00000 0.00000 -0.00002 -0.00002 1.86593 A15 1.99432 0.00000 0.00000 0.00006 0.00006 1.99437 A16 1.86936 0.00000 0.00000 -0.00002 -0.00002 1.86935 A17 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A18 1.89169 0.00000 0.00000 -0.00004 -0.00004 1.89165 A19 1.93096 0.00000 0.00000 -0.00001 -0.00001 1.93095 A20 2.00932 0.00000 0.00000 0.00005 0.00005 2.00937 A21 1.83474 0.00000 0.00000 -0.00004 -0.00004 1.83470 A22 1.93452 0.00000 0.00000 0.00002 0.00002 1.93454 A23 1.83777 0.00000 0.00000 0.00002 0.00002 1.83779 A24 1.90579 0.00000 0.00000 -0.00005 -0.00005 1.90574 A25 1.90870 0.00000 0.00000 0.00006 0.00006 1.90877 A26 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A27 1.92612 0.00000 0.00000 -0.00003 -0.00003 1.92609 A28 1.89407 0.00000 0.00000 -0.00003 -0.00003 1.89404 A29 1.90789 0.00000 0.00000 0.00000 0.00000 1.90788 A30 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A31 1.89113 0.00000 0.00000 -0.00003 -0.00003 1.89109 A32 1.76845 0.00000 0.00000 -0.00002 -0.00002 1.76843 A33 1.95651 0.00000 0.00000 0.00002 0.00002 1.95654 D1 -1.02477 0.00000 0.00000 0.00017 0.00017 -1.02460 D2 1.10183 0.00000 0.00000 0.00017 0.00017 1.10200 D3 -3.11704 0.00000 0.00000 0.00021 0.00021 -3.11683 D4 -3.11863 0.00000 0.00000 0.00016 0.00016 -3.11847 D5 -0.99203 0.00000 0.00000 0.00017 0.00017 -0.99186 D6 1.07229 0.00000 0.00000 0.00021 0.00021 1.07250 D7 1.06570 0.00000 0.00000 0.00015 0.00015 1.06584 D8 -3.09089 0.00000 0.00000 0.00015 0.00015 -3.09074 D9 -1.02657 0.00000 0.00000 0.00019 0.00019 -1.02638 D10 1.02607 0.00000 0.00000 0.00017 0.00017 1.02625 D11 -0.99292 0.00000 0.00000 0.00020 0.00020 -0.99272 D12 -3.08579 0.00000 0.00000 0.00022 0.00022 -3.08557 D13 -3.12426 0.00000 0.00000 0.00014 0.00014 -3.12412 D14 1.13993 0.00000 0.00000 0.00017 0.00017 1.14010 D15 -0.95294 0.00000 0.00000 0.00019 0.00019 -0.95275 D16 -1.10027 0.00000 0.00000 0.00020 0.00020 -1.10007 D17 -3.11927 0.00000 0.00000 0.00023 0.00023 -3.11905 D18 1.07105 0.00000 0.00000 0.00025 0.00025 1.07130 D19 1.13613 0.00000 0.00000 0.00003 0.00003 1.13616 D20 -0.97551 0.00000 0.00000 0.00008 0.00008 -0.97543 D21 -3.01455 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:21:54 2017.