Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224547/Gau-27594.inp" -scrdir="/scratch/7224547/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27604. 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-r021.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.49983 1.97454 1.52468 6 1.30946 1.75846 0.81937 1 1.20787 2.43455 -0.03657 1 2.2608 1.96703 1.31911 6 1.24853 0.30004 0.36788 1 1.38077 -0.36865 1.22925 6 -0.02481 -0.0634 -0.41321 1 0.10858 -1.05705 -0.85495 1 -0.14581 0.65353 -1.23359 6 -1.30692 -0.06546 0.42272 1 -1.502 0.91781 0.86127 6 -1.40356 -1.16713 1.46858 1 -0.63894 -1.02649 2.23996 1 -1.25273 -2.15269 1.01442 1 -2.38385 -1.15247 1.95585 8 2.40156 0.14916 -0.47767 8 2.55064 -1.27512 -0.76973 1 3.46586 -1.40818 -0.46453 8 -2.44784 -0.30633 -0.48917 8 -2.74642 0.76267 -1.2068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5279 estimate D2E/DX2 ! ! R5 R(5,6) 1.0985 estimate D2E/DX2 ! ! R6 R(5,7) 1.5374 estimate D2E/DX2 ! ! R7 R(5,16) 1.4378 estimate D2E/DX2 ! ! R8 R(7,8) 1.0956 estimate D2E/DX2 ! ! R9 R(7,9) 1.0962 estimate D2E/DX2 ! ! R10 R(7,10) 1.5305 estimate D2E/DX2 ! ! R11 R(10,11) 1.0942 estimate D2E/DX2 ! ! R12 R(10,12) 1.5221 estimate D2E/DX2 ! ! R13 R(10,19) 1.4803 estimate D2E/DX2 ! ! R14 R(12,13) 1.0952 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0948 estimate D2E/DX2 ! ! R17 R(16,17) 1.4615 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3217 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2296 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1107 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4332 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.645 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7637 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5747 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.154 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.1298 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0025 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.7452 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.5015 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.9147 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.5669 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.4839 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.6223 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.75 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7224 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.4917 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.5333 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.432 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.0232 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.328 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8156 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.8663 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.2842 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.9478 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6691 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1417 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0546 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.652 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5528 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.5775 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1467 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.767 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.5321 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.7078 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.3473 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.3535 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.4066 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.8482 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.8526 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.0925 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 169.2141 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 52.3819 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -69.0223 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -65.8 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 177.3678 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 55.9637 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 52.8369 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -63.9953 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 174.6006 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.4123 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 53.6066 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -67.0084 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 60.1166 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -68.2421 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 174.7912 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -178.2046 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 53.4367 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -63.53 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -61.2833 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 170.358 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 53.3913 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 65.6549 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -54.1426 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -174.8351 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -62.8054 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 177.3971 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.7046 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -175.6145 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 64.588 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -56.1045 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -75.1965 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 43.8367 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 161.1887 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -124.5735 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.499825 1.974542 1.524676 2 6 0 1.309461 1.758456 0.819374 3 1 0 1.207866 2.434554 -0.036568 4 1 0 2.260799 1.967028 1.319110 5 6 0 1.248526 0.300039 0.367878 6 1 0 1.380773 -0.368650 1.229248 7 6 0 -0.024814 -0.063396 -0.413212 8 1 0 0.108580 -1.057049 -0.854947 9 1 0 -0.145808 0.653529 -1.233586 10 6 0 -1.306917 -0.065464 0.422723 11 1 0 -1.501999 0.917810 0.861268 12 6 0 -1.403560 -1.167132 1.468576 13 1 0 -0.638940 -1.026489 2.239958 14 1 0 -1.252726 -2.152693 1.014421 15 1 0 -2.383846 -1.152465 1.955852 16 8 0 2.401559 0.149158 -0.477670 17 8 0 2.550637 -1.275117 -0.769728 18 1 0 3.465863 -1.408183 -0.464527 19 8 0 -2.447844 -0.306333 -0.489169 20 8 0 -2.746423 0.762673 -1.206801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095287 0.000000 3 H 1.774941 1.095476 0.000000 4 H 1.772948 1.094661 1.779076 0.000000 5 C 2.168570 1.527921 2.172875 2.169883 0.000000 6 H 2.520694 2.167409 3.080607 2.497581 1.098450 7 C 2.860742 2.572684 2.810892 3.513913 1.537394 8 H 3.873787 3.488916 3.750929 4.301583 2.153245 9 H 3.125688 2.748330 2.537190 3.746104 2.152628 10 C 2.939429 3.213946 3.575636 4.202753 2.582032 11 H 2.358833 2.934748 3.232644 3.933081 2.861898 12 C 3.673709 4.042402 4.696504 4.824192 3.224544 13 H 3.288556 3.683781 4.535646 4.268207 2.971008 14 H 4.512855 4.679736 5.310549 5.423080 3.562327 15 H 4.275470 4.837929 5.453149 5.631110 4.222032 16 O 3.310288 2.337700 2.615819 2.559860 1.437777 17 O 4.475534 3.642572 4.012757 3.867655 2.338965 18 H 4.919059 4.040554 4.477536 4.003197 2.920189 19 O 4.236356 4.482519 4.591462 5.532573 3.842573 20 O 4.412224 4.641892 4.449835 5.736111 4.318942 6 7 8 9 10 6 H 0.000000 7 C 2.183238 0.000000 8 H 2.536974 1.095568 0.000000 9 H 3.072597 1.096191 1.770355 0.000000 10 C 2.822425 1.530549 2.149259 2.146738 0.000000 11 H 3.178170 2.183836 3.072365 2.509484 1.094169 12 C 2.906435 2.580756 2.774427 3.492625 1.522111 13 H 2.352345 2.888600 3.184047 3.889878 2.161505 14 H 3.188146 2.812662 2.558931 3.762138 2.170154 15 H 3.913397 3.516186 3.757909 4.294525 2.166064 16 O 2.055164 2.436518 2.618210 2.704603 3.822246 17 O 2.487201 2.868505 2.453255 3.347485 4.214964 18 H 2.880469 3.741111 3.398098 4.229217 5.036818 19 O 4.197040 2.436363 2.689363 2.602856 1.480297 20 O 4.924223 2.952851 3.403855 2.603042 2.326658 11 12 13 14 15 11 H 0.000000 12 C 2.173821 0.000000 13 H 2.534947 1.095196 0.000000 14 H 3.084409 1.095599 1.773981 0.000000 15 H 2.502360 1.094812 1.772367 1.779377 0.000000 16 O 4.197779 4.472071 4.244088 4.569316 5.524161 17 O 4.888040 4.545035 4.392428 4.291724 5.638524 18 H 5.643370 5.244642 4.930450 5.000666 6.335828 19 O 2.053492 2.379973 3.352446 2.664233 2.588081 20 O 2.418588 3.561611 4.418454 3.957817 3.715049 16 17 18 19 20 16 O 0.000000 17 O 1.461534 0.000000 18 H 1.886326 0.973906 0.000000 19 O 4.870761 5.099222 6.015531 0.000000 20 O 5.235432 5.692316 6.622393 1.321711 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.499825 1.974542 1.524676 2 6 0 1.309461 1.758456 0.819374 3 1 0 1.207866 2.434554 -0.036568 4 1 0 2.260799 1.967028 1.319110 5 6 0 1.248526 0.300039 0.367878 6 1 0 1.380773 -0.368650 1.229248 7 6 0 -0.024814 -0.063396 -0.413212 8 1 0 0.108580 -1.057049 -0.854947 9 1 0 -0.145808 0.653529 -1.233586 10 6 0 -1.306917 -0.065464 0.422723 11 1 0 -1.501999 0.917810 0.861268 12 6 0 -1.403560 -1.167132 1.468576 13 1 0 -0.638940 -1.026489 2.239958 14 1 0 -1.252726 -2.152693 1.014421 15 1 0 -2.383846 -1.152465 1.955852 16 8 0 2.401559 0.149158 -0.477670 17 8 0 2.550637 -1.275117 -0.769728 18 1 0 3.465863 -1.408183 -0.464527 19 8 0 -2.447844 -0.306333 -0.489169 20 8 0 -2.746423 0.762673 -1.206801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3460306 0.8078158 0.7843304 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 486.4162684548 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 = 486.4043353075 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-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) = -497.862383776 A.U. after 19 cycles NFock= 19 Conv=0.62D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36947 -19.32262 -19.32102 -19.31818 -10.36445 Alpha occ. eigenvalues -- -10.35927 -10.29867 -10.29671 -10.29454 -1.28997 Alpha occ. eigenvalues -- -1.22629 -1.02949 -0.98994 -0.89069 -0.84536 Alpha occ. eigenvalues -- -0.80646 -0.72589 -0.68174 -0.62887 -0.61741 Alpha occ. eigenvalues -- -0.60749 -0.57821 -0.56304 -0.55918 -0.52801 Alpha occ. eigenvalues -- -0.51080 -0.49934 -0.49659 -0.48841 -0.46288 Alpha occ. eigenvalues -- -0.45887 -0.44414 -0.42593 -0.41156 -0.36998 Alpha occ. eigenvalues -- -0.36747 -0.35524 Alpha virt. eigenvalues -- 0.02524 0.03254 0.03657 0.04464 0.05124 Alpha virt. eigenvalues -- 0.05632 0.05811 0.06480 0.06664 0.07808 Alpha virt. eigenvalues -- 0.08317 0.08555 0.10301 0.10886 0.11323 Alpha virt. eigenvalues -- 0.11583 0.11665 0.12557 0.12712 0.13161 Alpha virt. eigenvalues -- 0.13389 0.13613 0.13991 0.14675 0.14843 Alpha virt. eigenvalues -- 0.15308 0.15814 0.16015 0.16843 0.17256 Alpha virt. eigenvalues -- 0.17770 0.18243 0.19052 0.19904 0.20416 Alpha virt. eigenvalues -- 0.20530 0.21528 0.21902 0.22046 0.22313 Alpha virt. eigenvalues -- 0.23588 0.24066 0.24519 0.24842 0.25511 Alpha virt. eigenvalues -- 0.26676 0.26966 0.27476 0.27852 0.28064 Alpha virt. eigenvalues -- 0.28613 0.28802 0.29016 0.29564 0.30193 Alpha virt. eigenvalues -- 0.30725 0.31051 0.31781 0.31885 0.32740 Alpha virt. eigenvalues -- 0.33000 0.33709 0.33936 0.34069 0.35037 Alpha virt. eigenvalues -- 0.35920 0.36438 0.37079 0.37726 0.37833 Alpha virt. eigenvalues -- 0.38243 0.38476 0.38856 0.39462 0.40247 Alpha virt. eigenvalues -- 0.40484 0.40593 0.40993 0.41257 0.41733 Alpha virt. eigenvalues -- 0.42442 0.42734 0.42817 0.43438 0.44274 Alpha virt. eigenvalues -- 0.44696 0.45050 0.45519 0.46982 0.47553 Alpha virt. eigenvalues -- 0.47708 0.47901 0.48402 0.49951 0.50590 Alpha virt. eigenvalues -- 0.50759 0.51066 0.51242 0.52113 0.52633 Alpha virt. eigenvalues -- 0.53486 0.54388 0.55275 0.55698 0.56128 Alpha virt. eigenvalues -- 0.56336 0.56559 0.57320 0.58224 0.58677 Alpha virt. eigenvalues -- 0.59295 0.59977 0.60811 0.60936 0.61816 Alpha virt. eigenvalues -- 0.62973 0.63349 0.63535 0.64604 0.65168 Alpha virt. eigenvalues -- 0.65992 0.66338 0.66833 0.67714 0.68063 Alpha virt. eigenvalues -- 0.70407 0.71065 0.71647 0.72534 0.72977 Alpha virt. eigenvalues -- 0.73545 0.74885 0.75829 0.76055 0.76854 Alpha virt. eigenvalues -- 0.77058 0.77290 0.77781 0.78971 0.79968 Alpha virt. eigenvalues -- 0.80264 0.81074 0.81653 0.82233 0.82551 Alpha virt. eigenvalues -- 0.83102 0.83704 0.83994 0.84952 0.85005 Alpha virt. eigenvalues -- 0.85851 0.86493 0.87122 0.87495 0.88232 Alpha virt. eigenvalues -- 0.88791 0.89195 0.89664 0.90717 0.91180 Alpha virt. eigenvalues -- 0.91652 0.92080 0.92602 0.93558 0.94147 Alpha virt. eigenvalues -- 0.94465 0.95145 0.96069 0.96403 0.97459 Alpha virt. eigenvalues -- 0.98103 0.99436 0.99610 1.00224 1.00609 Alpha virt. eigenvalues -- 1.01173 1.01462 1.02319 1.02710 1.03352 Alpha virt. eigenvalues -- 1.03771 1.04719 1.05458 1.05923 1.06333 Alpha virt. eigenvalues -- 1.06823 1.07012 1.08993 1.09453 1.10134 Alpha virt. eigenvalues -- 1.10716 1.11995 1.12414 1.13316 1.13898 Alpha virt. eigenvalues -- 1.15291 1.15531 1.16515 1.17135 1.18240 Alpha virt. eigenvalues -- 1.18577 1.19333 1.19597 1.20791 1.21508 Alpha virt. eigenvalues -- 1.22922 1.23010 1.23648 1.24276 1.25470 Alpha virt. eigenvalues -- 1.26129 1.26612 1.27315 1.27938 1.29390 Alpha virt. eigenvalues -- 1.29772 1.30588 1.32180 1.33151 1.34185 Alpha virt. eigenvalues -- 1.35649 1.36493 1.37102 1.38199 1.38896 Alpha virt. eigenvalues -- 1.39666 1.40509 1.41707 1.41942 1.42589 Alpha virt. eigenvalues -- 1.43348 1.44674 1.45067 1.45569 1.46436 Alpha virt. eigenvalues -- 1.47668 1.48223 1.48401 1.49409 1.49764 Alpha virt. eigenvalues -- 1.50338 1.51670 1.52613 1.53274 1.53409 Alpha virt. eigenvalues -- 1.54372 1.55517 1.56166 1.56329 1.57643 Alpha virt. eigenvalues -- 1.57987 1.58566 1.59358 1.59586 1.60762 Alpha virt. eigenvalues -- 1.61141 1.62816 1.62954 1.63465 1.64537 Alpha virt. eigenvalues -- 1.65600 1.66388 1.66977 1.67601 1.68201 Alpha virt. eigenvalues -- 1.69116 1.70046 1.70665 1.70952 1.71694 Alpha virt. eigenvalues -- 1.72892 1.73640 1.75528 1.76399 1.77158 Alpha virt. eigenvalues -- 1.77678 1.78400 1.79206 1.80015 1.80782 Alpha virt. eigenvalues -- 1.81559 1.81935 1.81998 1.83460 1.84572 Alpha virt. eigenvalues -- 1.85798 1.86350 1.87256 1.87969 1.88581 Alpha virt. eigenvalues -- 1.89256 1.90300 1.91036 1.91309 1.92507 Alpha virt. eigenvalues -- 1.93620 1.94637 1.97683 1.98314 1.99707 Alpha virt. eigenvalues -- 2.00881 2.01652 2.02499 2.02978 2.03904 Alpha virt. eigenvalues -- 2.04924 2.05903 2.08081 2.08420 2.09080 Alpha virt. eigenvalues -- 2.09880 2.11122 2.11813 2.12056 2.13141 Alpha virt. eigenvalues -- 2.14571 2.15603 2.15908 2.16594 2.17337 Alpha virt. eigenvalues -- 2.17859 2.18476 2.20667 2.20867 2.22121 Alpha virt. eigenvalues -- 2.23847 2.25491 2.26216 2.27920 2.28849 Alpha virt. eigenvalues -- 2.29448 2.30517 2.32714 2.33616 2.34931 Alpha virt. eigenvalues -- 2.35351 2.35680 2.37660 2.38446 2.40218 Alpha virt. eigenvalues -- 2.41069 2.42354 2.43906 2.46030 2.46930 Alpha virt. eigenvalues -- 2.48711 2.50141 2.52832 2.53268 2.53755 Alpha virt. eigenvalues -- 2.54861 2.55931 2.58494 2.60122 2.60651 Alpha virt. eigenvalues -- 2.61739 2.64318 2.66515 2.68344 2.70443 Alpha virt. eigenvalues -- 2.71827 2.74093 2.75649 2.78070 2.79159 Alpha virt. eigenvalues -- 2.80043 2.81658 2.84448 2.85757 2.87529 Alpha virt. eigenvalues -- 2.88885 2.90070 2.93551 2.95272 2.96520 Alpha virt. eigenvalues -- 2.99314 3.01545 3.03341 3.04990 3.07902 Alpha virt. eigenvalues -- 3.10856 3.12142 3.12891 3.17787 3.19912 Alpha virt. eigenvalues -- 3.21533 3.21802 3.22819 3.24426 3.25392 Alpha virt. eigenvalues -- 3.27974 3.29478 3.29779 3.31382 3.32580 Alpha virt. eigenvalues -- 3.33970 3.36711 3.38011 3.38848 3.41405 Alpha virt. eigenvalues -- 3.43003 3.44017 3.45840 3.46633 3.47961 Alpha virt. eigenvalues -- 3.48323 3.50404 3.51489 3.53232 3.53424 Alpha virt. eigenvalues -- 3.56133 3.57513 3.57862 3.58103 3.60087 Alpha virt. eigenvalues -- 3.62152 3.63375 3.65142 3.66229 3.66684 Alpha virt. eigenvalues -- 3.67393 3.68706 3.70224 3.71458 3.73303 Alpha virt. eigenvalues -- 3.73373 3.73907 3.76168 3.76644 3.78850 Alpha virt. eigenvalues -- 3.79800 3.81416 3.82555 3.83260 3.85283 Alpha virt. eigenvalues -- 3.86942 3.87613 3.90308 3.90662 3.92111 Alpha virt. eigenvalues -- 3.92690 3.93512 3.94351 3.96147 3.99554 Alpha virt. eigenvalues -- 4.00322 4.01242 4.01914 4.03711 4.05020 Alpha virt. eigenvalues -- 4.05358 4.05907 4.07410 4.09287 4.09897 Alpha virt. eigenvalues -- 4.10907 4.13561 4.14292 4.16548 4.17400 Alpha virt. eigenvalues -- 4.18510 4.19127 4.21648 4.23382 4.23817 Alpha virt. eigenvalues -- 4.26851 4.28699 4.30157 4.32168 4.33435 Alpha virt. eigenvalues -- 4.35620 4.36704 4.38289 4.38605 4.41437 Alpha virt. eigenvalues -- 4.42308 4.43631 4.45118 4.45988 4.47625 Alpha virt. eigenvalues -- 4.49189 4.50140 4.52240 4.53726 4.54732 Alpha virt. eigenvalues -- 4.56688 4.58035 4.60995 4.62630 4.63230 Alpha virt. eigenvalues -- 4.64164 4.65395 4.66353 4.67504 4.68275 Alpha virt. eigenvalues -- 4.69890 4.71391 4.72160 4.72407 4.76077 Alpha virt. eigenvalues -- 4.77878 4.78393 4.79265 4.84281 4.85070 Alpha virt. eigenvalues -- 4.87531 4.91210 4.92352 4.93694 4.96323 Alpha virt. eigenvalues -- 4.97609 4.98283 4.98882 4.99736 5.02400 Alpha virt. eigenvalues -- 5.02721 5.04635 5.06843 5.08063 5.09925 Alpha virt. eigenvalues -- 5.12577 5.13486 5.15234 5.16725 5.17445 Alpha virt. eigenvalues -- 5.19206 5.20817 5.21774 5.22816 5.25990 Alpha virt. eigenvalues -- 5.26452 5.27630 5.29085 5.30373 5.33260 Alpha virt. eigenvalues -- 5.35027 5.35427 5.38743 5.39925 5.44616 Alpha virt. eigenvalues -- 5.46119 5.48867 5.52453 5.52896 5.54682 Alpha virt. eigenvalues -- 5.56464 5.62260 5.63312 5.64092 5.67893 Alpha virt. eigenvalues -- 5.74816 5.79346 5.80569 5.80944 5.84434 Alpha virt. eigenvalues -- 5.86925 5.90435 5.91756 5.94440 5.95095 Alpha virt. eigenvalues -- 5.97169 6.01015 6.02090 6.03901 6.06629 Alpha virt. eigenvalues -- 6.13808 6.19690 6.21743 6.23465 6.25815 Alpha virt. eigenvalues -- 6.28622 6.30165 6.33241 6.39274 6.41322 Alpha virt. eigenvalues -- 6.41722 6.47717 6.49894 6.51305 6.52867 Alpha virt. eigenvalues -- 6.54848 6.58379 6.59074 6.60834 6.63568 Alpha virt. eigenvalues -- 6.64515 6.66625 6.68340 6.72186 6.74591 Alpha virt. eigenvalues -- 6.76313 6.78356 6.81037 6.82490 6.86755 Alpha virt. eigenvalues -- 6.89191 6.92651 6.94855 6.95040 6.97760 Alpha virt. eigenvalues -- 6.99767 7.05690 7.08501 7.10763 7.15343 Alpha virt. eigenvalues -- 7.17855 7.19823 7.20692 7.26089 7.30825 Alpha virt. eigenvalues -- 7.34030 7.43879 7.46199 7.52888 7.66855 Alpha virt. eigenvalues -- 7.78743 7.82697 7.92317 8.13786 8.28384 Alpha virt. eigenvalues -- 8.32723 13.30628 14.55692 14.82564 15.34523 Alpha virt. eigenvalues -- 17.14998 17.30880 17.44782 18.03533 18.82408 Beta occ. eigenvalues -- -19.36068 -19.32099 -19.31818 -19.30563 -10.36479 Beta occ. eigenvalues -- -10.35927 -10.29864 -10.29648 -10.29454 -1.26128 Beta occ. eigenvalues -- -1.22625 -1.02935 -0.96430 -0.88063 -0.83728 Beta occ. eigenvalues -- -0.80589 -0.72196 -0.67899 -0.62686 -0.60544 Beta occ. eigenvalues -- -0.59933 -0.56331 -0.55980 -0.53695 -0.51165 Beta occ. eigenvalues -- -0.50861 -0.49490 -0.48857 -0.48066 -0.45806 Beta occ. eigenvalues -- -0.45718 -0.43315 -0.42446 -0.40695 -0.35991 Beta occ. eigenvalues -- -0.34762 Beta virt. eigenvalues -- -0.03272 0.02529 0.03273 0.03655 0.04487 Beta virt. eigenvalues -- 0.05171 0.05641 0.05832 0.06539 0.06725 Beta virt. eigenvalues -- 0.07845 0.08370 0.08623 0.10329 0.10890 Beta virt. eigenvalues -- 0.11332 0.11603 0.11694 0.12586 0.12762 Beta virt. eigenvalues -- 0.13186 0.13596 0.13694 0.14193 0.14704 Beta virt. eigenvalues -- 0.14914 0.15344 0.15919 0.16095 0.16846 Beta virt. eigenvalues -- 0.17281 0.17794 0.18273 0.19170 0.19957 Beta virt. eigenvalues -- 0.20528 0.20620 0.21663 0.22051 0.22328 Beta virt. eigenvalues -- 0.22679 0.23790 0.24157 0.24573 0.24892 Beta virt. eigenvalues -- 0.25562 0.26728 0.27059 0.27555 0.28049 Beta virt. eigenvalues -- 0.28249 0.28724 0.28978 0.29053 0.29693 Beta virt. eigenvalues -- 0.30300 0.30755 0.31107 0.31804 0.31925 Beta virt. eigenvalues -- 0.32774 0.33013 0.33760 0.34019 0.34122 Beta virt. eigenvalues -- 0.35052 0.35939 0.36472 0.37144 0.37750 Beta virt. eigenvalues -- 0.37862 0.38249 0.38509 0.38871 0.39493 Beta virt. eigenvalues -- 0.40258 0.40516 0.40639 0.41015 0.41322 Beta virt. eigenvalues -- 0.41747 0.42438 0.42755 0.42858 0.43496 Beta virt. eigenvalues -- 0.44327 0.44713 0.45050 0.45562 0.47007 Beta virt. eigenvalues -- 0.47579 0.47754 0.47914 0.48412 0.49976 Beta virt. eigenvalues -- 0.50616 0.50772 0.51080 0.51242 0.52129 Beta virt. eigenvalues -- 0.52719 0.53547 0.54391 0.55313 0.55729 Beta virt. eigenvalues -- 0.56156 0.56350 0.56566 0.57323 0.58278 Beta virt. eigenvalues -- 0.58699 0.59320 0.59996 0.60879 0.60967 Beta virt. eigenvalues -- 0.61871 0.63082 0.63414 0.63617 0.64631 Beta virt. eigenvalues -- 0.65241 0.66050 0.66353 0.66854 0.67765 Beta virt. eigenvalues -- 0.68125 0.70442 0.71095 0.71680 0.72578 Beta virt. eigenvalues -- 0.73115 0.73699 0.74901 0.75924 0.76073 Beta virt. eigenvalues -- 0.76907 0.77094 0.77375 0.77839 0.79276 Beta virt. eigenvalues -- 0.80310 0.80362 0.81132 0.81713 0.82311 Beta virt. eigenvalues -- 0.82641 0.83332 0.83759 0.84055 0.84987 Beta virt. eigenvalues -- 0.85085 0.85956 0.86728 0.87152 0.87627 Beta virt. eigenvalues -- 0.88306 0.88809 0.89282 0.89767 0.90772 Beta virt. eigenvalues -- 0.91226 0.91693 0.92162 0.92653 0.93599 Beta virt. eigenvalues -- 0.94285 0.94559 0.95224 0.96121 0.96505 Beta virt. eigenvalues -- 0.97494 0.98165 0.99541 0.99867 1.00296 Beta virt. eigenvalues -- 1.00696 1.01260 1.01530 1.02365 1.02744 Beta virt. eigenvalues -- 1.03416 1.03817 1.04723 1.05549 1.06058 Beta virt. eigenvalues -- 1.06400 1.07001 1.07050 1.09112 1.09496 Beta virt. eigenvalues -- 1.10178 1.10764 1.12025 1.12436 1.13358 Beta virt. eigenvalues -- 1.13982 1.15321 1.15661 1.16618 1.17182 Beta virt. eigenvalues -- 1.18305 1.18597 1.19346 1.19628 1.20875 Beta virt. eigenvalues -- 1.21565 1.22950 1.23039 1.23708 1.24406 Beta virt. eigenvalues -- 1.25519 1.26129 1.26639 1.27376 1.27984 Beta virt. eigenvalues -- 1.29416 1.29790 1.30608 1.32230 1.33341 Beta virt. eigenvalues -- 1.34468 1.35718 1.36593 1.37151 1.38233 Beta virt. eigenvalues -- 1.39044 1.39797 1.40522 1.41852 1.42045 Beta virt. eigenvalues -- 1.42723 1.43418 1.44744 1.45131 1.45624 Beta virt. eigenvalues -- 1.46489 1.47791 1.48337 1.48471 1.49547 Beta virt. eigenvalues -- 1.50027 1.50411 1.51776 1.52672 1.53333 Beta virt. eigenvalues -- 1.53489 1.54399 1.55580 1.56185 1.56406 Beta virt. eigenvalues -- 1.57658 1.58029 1.58588 1.59376 1.59623 Beta virt. eigenvalues -- 1.60818 1.61185 1.62877 1.62978 1.63491 Beta virt. eigenvalues -- 1.64622 1.65663 1.66481 1.67010 1.67644 Beta virt. eigenvalues -- 1.68236 1.69173 1.70076 1.70743 1.71014 Beta virt. eigenvalues -- 1.71765 1.72959 1.73752 1.75630 1.76439 Beta virt. eigenvalues -- 1.77207 1.77703 1.78477 1.79248 1.80085 Beta virt. eigenvalues -- 1.80889 1.81585 1.81991 1.82067 1.83571 Beta virt. eigenvalues -- 1.84728 1.85857 1.86376 1.87321 1.88043 Beta virt. eigenvalues -- 1.88654 1.89308 1.90335 1.91144 1.91463 Beta virt. eigenvalues -- 1.92619 1.93803 1.94921 1.97891 1.98367 Beta virt. eigenvalues -- 1.99853 2.01144 2.01848 2.02610 2.03157 Beta virt. eigenvalues -- 2.04018 2.05068 2.06495 2.08263 2.08832 Beta virt. eigenvalues -- 2.09520 2.10423 2.11259 2.12052 2.12236 Beta virt. eigenvalues -- 2.13666 2.15058 2.15997 2.16166 2.16691 Beta virt. eigenvalues -- 2.17505 2.18631 2.18789 2.21042 2.21396 Beta virt. eigenvalues -- 2.22467 2.24073 2.26053 2.26405 2.28176 Beta virt. eigenvalues -- 2.29275 2.29693 2.30818 2.32881 2.33735 Beta virt. eigenvalues -- 2.35234 2.35540 2.35939 2.37760 2.38788 Beta virt. eigenvalues -- 2.40544 2.41201 2.42570 2.44149 2.46332 Beta virt. eigenvalues -- 2.47141 2.48972 2.50412 2.53070 2.53494 Beta virt. eigenvalues -- 2.53856 2.54953 2.56017 2.58727 2.60249 Beta virt. eigenvalues -- 2.60975 2.61949 2.64547 2.66902 2.68808 Beta virt. eigenvalues -- 2.70703 2.71934 2.74388 2.75792 2.78204 Beta virt. eigenvalues -- 2.79441 2.80229 2.82052 2.84716 2.85965 Beta virt. eigenvalues -- 2.87622 2.89157 2.90263 2.93616 2.95476 Beta virt. eigenvalues -- 2.96758 2.99438 3.01934 3.03791 3.05100 Beta virt. eigenvalues -- 3.08377 3.10932 3.12268 3.12972 3.17901 Beta virt. eigenvalues -- 3.19951 3.21659 3.21861 3.22860 3.25151 Beta virt. eigenvalues -- 3.26556 3.28106 3.29569 3.29960 3.31861 Beta virt. eigenvalues -- 3.32805 3.34043 3.36808 3.38148 3.38991 Beta virt. eigenvalues -- 3.41662 3.43059 3.44056 3.46017 3.46711 Beta virt. eigenvalues -- 3.48033 3.48435 3.50435 3.51525 3.53245 Beta virt. eigenvalues -- 3.53453 3.56191 3.57581 3.57934 3.58170 Beta virt. eigenvalues -- 3.60214 3.62177 3.63396 3.65195 3.66272 Beta virt. eigenvalues -- 3.66719 3.67422 3.68745 3.70256 3.71495 Beta virt. eigenvalues -- 3.73328 3.73450 3.73930 3.76214 3.76669 Beta virt. eigenvalues -- 3.78899 3.79822 3.81455 3.82596 3.83338 Beta virt. eigenvalues -- 3.85300 3.86991 3.87643 3.90408 3.90722 Beta virt. eigenvalues -- 3.92179 3.92808 3.93608 3.94420 3.96310 Beta virt. eigenvalues -- 3.99665 4.00476 4.01286 4.01950 4.03848 Beta virt. eigenvalues -- 4.05070 4.05420 4.05969 4.07475 4.09354 Beta virt. eigenvalues -- 4.09924 4.10992 4.13667 4.14378 4.16636 Beta virt. eigenvalues -- 4.17547 4.18932 4.19195 4.21724 4.23435 Beta virt. eigenvalues -- 4.23898 4.26944 4.28757 4.30501 4.32262 Beta virt. eigenvalues -- 4.33613 4.36070 4.37590 4.38419 4.40080 Beta virt. eigenvalues -- 4.41573 4.42451 4.44078 4.45174 4.46516 Beta virt. eigenvalues -- 4.47675 4.49285 4.50389 4.52516 4.53777 Beta virt. eigenvalues -- 4.54838 4.56879 4.58139 4.61255 4.63222 Beta virt. eigenvalues -- 4.63491 4.64406 4.65610 4.66561 4.67701 Beta virt. eigenvalues -- 4.68509 4.70014 4.71500 4.72453 4.72530 Beta virt. eigenvalues -- 4.76255 4.78144 4.78540 4.79484 4.84411 Beta virt. eigenvalues -- 4.85569 4.87763 4.91368 4.92472 4.93775 Beta virt. eigenvalues -- 4.96434 4.97689 4.98314 4.98948 4.99749 Beta virt. eigenvalues -- 5.02489 5.02762 5.04654 5.06887 5.08152 Beta virt. eigenvalues -- 5.09957 5.12623 5.13507 5.15294 5.16773 Beta virt. eigenvalues -- 5.17490 5.19333 5.20853 5.21805 5.22860 Beta virt. eigenvalues -- 5.26047 5.26517 5.27661 5.29125 5.30423 Beta virt. eigenvalues -- 5.33279 5.35082 5.35525 5.38779 5.39981 Beta virt. eigenvalues -- 5.44692 5.46188 5.48888 5.52547 5.52933 Beta virt. eigenvalues -- 5.54879 5.56508 5.62302 5.63339 5.64189 Beta virt. eigenvalues -- 5.68277 5.75099 5.79441 5.80656 5.81027 Beta virt. eigenvalues -- 5.84734 5.87724 5.90645 5.92279 5.94843 Beta virt. eigenvalues -- 5.95361 5.98314 6.01547 6.02543 6.04110 Beta virt. eigenvalues -- 6.07133 6.13871 6.22671 6.23290 6.26255 Beta virt. eigenvalues -- 6.27080 6.30231 6.30691 6.33954 6.39465 Beta virt. eigenvalues -- 6.41510 6.42319 6.49746 6.50943 6.52533 Beta virt. eigenvalues -- 6.53644 6.54991 6.58972 6.59389 6.62353 Beta virt. eigenvalues -- 6.64176 6.66038 6.67161 6.69709 6.72439 Beta virt. eigenvalues -- 6.74705 6.81023 6.81739 6.82625 6.83626 Beta virt. eigenvalues -- 6.86859 6.90751 6.92763 6.94876 6.96932 Beta virt. eigenvalues -- 7.00028 7.02085 7.06248 7.08525 7.14394 Beta virt. eigenvalues -- 7.17304 7.17997 7.20056 7.21711 7.28525 Beta virt. eigenvalues -- 7.31100 7.35647 7.45702 7.47451 7.52921 Beta virt. eigenvalues -- 7.66862 7.79736 7.82720 7.93552 8.13790 Beta virt. eigenvalues -- 8.29254 8.32845 13.33575 14.55850 14.83812 Beta virt. eigenvalues -- 15.34526 17.14985 17.30903 17.44789 18.03536 Beta virt. eigenvalues -- 18.82420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416687 0.300845 -0.029125 -0.046164 0.001223 0.018316 2 C 0.300845 6.041025 0.424597 0.428304 -0.133560 -0.078105 3 H -0.029125 0.424597 0.400183 0.005883 -0.036949 -0.003911 4 H -0.046164 0.428304 0.005883 0.465709 -0.037964 -0.056845 5 C 0.001223 -0.133560 -0.036949 -0.037964 5.833949 0.291054 6 H 0.018316 -0.078105 -0.003911 -0.056845 0.291054 0.621318 7 C 0.022944 0.056780 -0.012789 -0.019356 -0.114883 -0.036824 8 H 0.010091 0.034315 0.003306 0.000076 -0.200028 -0.010285 9 H 0.016257 -0.046535 -0.033678 -0.008531 -0.042469 0.010299 10 C -0.023041 -0.024064 0.009574 0.018411 0.047599 -0.032963 11 H -0.006573 0.017441 0.003084 0.006492 -0.009888 -0.007751 12 C -0.001598 0.004859 0.000087 -0.002181 -0.024886 0.018969 13 H 0.011900 0.005201 -0.000967 -0.002048 -0.013692 -0.003521 14 H -0.002213 -0.001738 0.000369 0.000489 0.001455 0.001434 15 H -0.000672 -0.003911 0.000009 -0.000806 0.007232 0.005632 16 O -0.008933 0.018579 0.011792 0.031278 -0.195206 -0.087742 17 O -0.001680 -0.015186 -0.002776 0.000535 -0.113940 0.028759 18 H 0.000689 0.002518 -0.000307 -0.000672 -0.005586 0.014530 19 O 0.002902 0.005647 0.000255 -0.000466 0.001166 0.002157 20 O -0.005568 -0.003473 -0.000029 -0.000438 0.014852 0.001167 7 8 9 10 11 12 1 H 0.022944 0.010091 0.016257 -0.023041 -0.006573 -0.001598 2 C 0.056780 0.034315 -0.046535 -0.024064 0.017441 0.004859 3 H -0.012789 0.003306 -0.033678 0.009574 0.003084 0.000087 4 H -0.019356 0.000076 -0.008531 0.018411 0.006492 -0.002181 5 C -0.114883 -0.200028 -0.042469 0.047599 -0.009888 -0.024886 6 H -0.036824 -0.010285 0.010299 -0.032963 -0.007751 0.018969 7 C 5.915983 0.427678 0.418721 -0.181162 -0.062141 0.015231 8 H 0.427678 0.736526 -0.084776 -0.088246 0.010927 -0.036863 9 H 0.418721 -0.084776 0.708092 -0.183501 -0.021326 0.023281 10 C -0.181162 -0.088246 -0.183501 6.011990 0.263030 -0.111131 11 H -0.062141 0.010927 -0.021326 0.263030 0.602520 -0.071215 12 C 0.015231 -0.036863 0.023281 -0.111131 -0.071215 6.023052 13 H 0.014566 0.017951 0.006774 -0.028480 0.025196 0.304350 14 H -0.040363 -0.025509 0.001070 -0.001533 -0.007259 0.423863 15 H 0.002833 -0.011388 0.002813 -0.030069 -0.053852 0.438457 16 O 0.070262 0.021870 0.026767 -0.003085 0.001825 0.002988 17 O 0.056195 -0.055661 -0.011762 0.010547 0.001955 -0.001918 18 H 0.000079 0.007111 0.001191 0.002234 -0.000060 0.000402 19 O 0.055896 0.013211 0.006435 -0.115136 -0.083998 0.030793 20 O 0.045422 -0.005930 -0.017307 -0.111263 0.039960 -0.011854 13 14 15 16 17 18 1 H 0.011900 -0.002213 -0.000672 -0.008933 -0.001680 0.000689 2 C 0.005201 -0.001738 -0.003911 0.018579 -0.015186 0.002518 3 H -0.000967 0.000369 0.000009 0.011792 -0.002776 -0.000307 4 H -0.002048 0.000489 -0.000806 0.031278 0.000535 -0.000672 5 C -0.013692 0.001455 0.007232 -0.195206 -0.113940 -0.005586 6 H -0.003521 0.001434 0.005632 -0.087742 0.028759 0.014530 7 C 0.014566 -0.040363 0.002833 0.070262 0.056195 0.000079 8 H 0.017951 -0.025509 -0.011388 0.021870 -0.055661 0.007111 9 H 0.006774 0.001070 0.002813 0.026767 -0.011762 0.001191 10 C -0.028480 -0.001533 -0.030069 -0.003085 0.010547 0.002234 11 H 0.025196 -0.007259 -0.053852 0.001825 0.001955 -0.000060 12 C 0.304350 0.423863 0.438457 0.002988 -0.001918 0.000402 13 H 0.407504 -0.030122 -0.034726 0.003081 -0.003214 -0.000067 14 H -0.030122 0.415174 -0.000682 -0.000786 0.000858 -0.000048 15 H -0.034726 -0.000682 0.452094 0.000287 -0.001028 -0.000031 16 O 0.003081 -0.000786 0.000287 8.740585 -0.103359 -0.003970 17 O -0.003214 0.000858 -0.001028 -0.103359 8.368106 0.156605 18 H -0.000067 -0.000048 -0.000031 -0.003970 0.156605 0.660900 19 O -0.004686 0.013676 0.029510 -0.000321 0.000146 -0.000073 20 O -0.001502 -0.003967 -0.003993 -0.000550 -0.000131 0.000017 19 20 1 H 0.002902 -0.005568 2 C 0.005647 -0.003473 3 H 0.000255 -0.000029 4 H -0.000466 -0.000438 5 C 0.001166 0.014852 6 H 0.002157 0.001167 7 C 0.055896 0.045422 8 H 0.013211 -0.005930 9 H 0.006435 -0.017307 10 C -0.115136 -0.111263 11 H -0.083998 0.039960 12 C 0.030793 -0.011854 13 H -0.004686 -0.001502 14 H 0.013676 -0.003967 15 H 0.029510 -0.003993 16 O -0.000321 -0.000550 17 O 0.000146 -0.000131 18 H -0.000073 0.000017 19 O 8.552003 -0.236666 20 O -0.236666 8.670233 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004320 0.000829 0.000080 0.003348 0.004409 -0.000377 2 C 0.000829 0.004045 0.001338 -0.003666 0.002581 0.000579 3 H 0.000080 0.001338 0.003111 -0.003492 0.000859 0.000540 4 H 0.003348 -0.003666 -0.003492 0.002671 -0.006874 -0.000537 5 C 0.004409 0.002581 0.000859 -0.006874 0.004064 0.006900 6 H -0.000377 0.000579 0.000540 -0.000537 0.006900 0.003479 7 C -0.005380 0.000009 0.001186 0.005379 0.022562 -0.003361 8 H -0.000077 -0.000644 -0.000206 0.000461 -0.002965 -0.001462 9 H -0.000318 -0.003311 -0.001697 0.001625 -0.011964 -0.002341 10 C 0.001801 -0.000619 -0.000355 -0.001327 -0.006259 0.002005 11 H 0.001511 0.000499 -0.000432 -0.000392 -0.005500 -0.000428 12 C -0.000426 -0.001011 -0.000525 0.001052 -0.006224 -0.001903 13 H -0.000549 -0.000282 -0.000189 0.000638 -0.000051 -0.001138 14 H 0.000221 0.000165 -0.000076 0.000040 -0.002808 -0.001024 15 H -0.000213 -0.000113 0.000061 -0.000036 0.001437 0.000805 16 O -0.000405 -0.000276 -0.000230 0.001148 -0.000631 -0.000818 17 O -0.000023 -0.000174 -0.000095 0.000319 -0.001371 -0.000660 18 H -0.000012 -0.000010 0.000016 -0.000043 0.000109 0.000161 19 O -0.000439 -0.000536 -0.000061 0.000097 -0.001646 -0.000092 20 O 0.000349 0.000291 0.000282 -0.000022 0.004540 0.000206 7 8 9 10 11 12 1 H -0.005380 -0.000077 -0.000318 0.001801 0.001511 -0.000426 2 C 0.000009 -0.000644 -0.003311 -0.000619 0.000499 -0.001011 3 H 0.001186 -0.000206 -0.001697 -0.000355 -0.000432 -0.000525 4 H 0.005379 0.000461 0.001625 -0.001327 -0.000392 0.001052 5 C 0.022562 -0.002965 -0.011964 -0.006259 -0.005500 -0.006224 6 H -0.003361 -0.001462 -0.002341 0.002005 -0.000428 -0.001903 7 C 0.022933 -0.016628 -0.022400 0.014112 -0.001105 0.003684 8 H -0.016628 0.010334 0.005186 -0.000377 0.000950 0.000725 9 H -0.022400 0.005186 0.020788 0.004160 0.003706 0.003585 10 C 0.014112 -0.000377 0.004160 -0.026260 0.010178 -0.006325 11 H -0.001105 0.000950 0.003706 0.010178 0.002668 -0.003770 12 C 0.003684 0.000725 0.003585 -0.006325 -0.003770 0.008891 13 H -0.008019 0.000638 0.000876 0.005768 0.000965 -0.000122 14 H 0.001819 0.001632 0.001068 0.000972 0.000485 -0.001028 15 H 0.004226 -0.000832 -0.000564 -0.011992 -0.000500 0.002911 16 O 0.000376 0.000082 0.000037 -0.000405 0.000099 0.000394 17 O -0.000687 0.000972 0.000984 -0.000326 0.000006 0.000348 18 H 0.000138 -0.000041 -0.000096 -0.000034 0.000008 -0.000060 19 O -0.020318 0.012790 0.006388 -0.013528 -0.004987 0.008129 20 O 0.010254 -0.006437 -0.010524 0.014405 -0.003827 -0.002539 13 14 15 16 17 18 1 H -0.000549 0.000221 -0.000213 -0.000405 -0.000023 -0.000012 2 C -0.000282 0.000165 -0.000113 -0.000276 -0.000174 -0.000010 3 H -0.000189 -0.000076 0.000061 -0.000230 -0.000095 0.000016 4 H 0.000638 0.000040 -0.000036 0.001148 0.000319 -0.000043 5 C -0.000051 -0.002808 0.001437 -0.000631 -0.001371 0.000109 6 H -0.001138 -0.001024 0.000805 -0.000818 -0.000660 0.000161 7 C -0.008019 0.001819 0.004226 0.000376 -0.000687 0.000138 8 H 0.000638 0.001632 -0.000832 0.000082 0.000972 -0.000041 9 H 0.000876 0.001068 -0.000564 0.000037 0.000984 -0.000096 10 C 0.005768 0.000972 -0.011992 -0.000405 -0.000326 -0.000034 11 H 0.000965 0.000485 -0.000500 0.000099 0.000006 0.000008 12 C -0.000122 -0.001028 0.002911 0.000394 0.000348 -0.000060 13 H -0.002579 0.006102 -0.002214 -0.000037 0.000234 -0.000014 14 H 0.006102 -0.002976 -0.004720 0.000023 0.000054 0.000005 15 H -0.002214 -0.004720 0.008416 0.000013 -0.000052 -0.000007 16 O -0.000037 0.000023 0.000013 0.001731 0.000111 -0.000150 17 O 0.000234 0.000054 -0.000052 0.000111 0.000385 -0.000123 18 H -0.000014 0.000005 -0.000007 -0.000150 -0.000123 0.000101 19 O -0.000618 -0.000667 0.004635 -0.000098 0.000418 -0.000010 20 O 0.000251 -0.000115 -0.000438 0.000140 -0.000199 -0.000001 19 20 1 H -0.000439 0.000349 2 C -0.000536 0.000291 3 H -0.000061 0.000282 4 H 0.000097 -0.000022 5 C -0.001646 0.004540 6 H -0.000092 0.000206 7 C -0.020318 0.010254 8 H 0.012790 -0.006437 9 H 0.006388 -0.010524 10 C -0.013528 0.014405 11 H -0.004987 -0.003827 12 C 0.008129 -0.002539 13 H -0.000618 0.000251 14 H -0.000667 -0.000115 15 H 0.004635 -0.000438 16 O -0.000098 0.000140 17 O 0.000418 -0.000199 18 H -0.000010 -0.000001 19 O 0.448637 -0.153715 20 O -0.153715 0.860417 Mulliken charges and spin densities: 1 2 1 H 0.323711 0.000009 2 C -1.033537 -0.000305 3 H 0.261394 0.000113 4 H 0.218297 0.000390 5 C 0.730521 0.001168 6 H 0.304311 0.000533 7 C -0.635069 0.008780 8 H 0.235626 0.004100 9 H 0.228186 -0.004813 10 C 0.570290 -0.014406 11 H 0.351634 0.000133 12 C -1.024689 0.005787 13 H 0.326502 -0.000341 14 H 0.255831 -0.000829 15 H 0.202293 0.000823 16 O -0.525359 0.001104 17 O -0.313051 0.000120 18 H 0.164537 -0.000061 19 O -0.272448 0.284380 20 O -0.368979 0.713317 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.230136 0.000206 5 C 1.034833 0.001700 7 C -0.171257 0.008066 10 C 0.921924 -0.014273 12 C -0.240063 0.005439 16 O -0.525359 0.001104 17 O -0.148514 0.000059 19 O -0.272448 0.284380 20 O -0.368979 0.713317 Electronic spatial extent (au): = 1583.3592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3084 Y= -0.5127 Z= 3.4519 Tot= 4.1841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8146 YY= -53.2304 ZZ= -55.7783 XY= -1.0041 XZ= -2.3478 YZ= 0.2839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2068 YY= 2.3773 ZZ= -0.1705 XY= -1.0041 XZ= -2.3478 YZ= 0.2839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.4226 YYY= -4.1020 ZZZ= -4.7474 XYY= 6.7862 XXY= -20.0526 XXZ= 16.9950 XZZ= 0.2491 YZZ= -0.6005 YYZ= -1.3717 XYZ= -1.1210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.2714 YYYY= -373.2980 ZZZZ= -322.8480 XXXY= -81.1195 XXXZ= -34.6553 YYYX= -19.4578 YYYZ= 0.8121 ZZZX= 2.4878 ZZZY= -1.3593 XXYY= -245.8416 XXZZ= -273.5060 YYZZ= -117.3883 XXYZ= 9.8094 YYXZ= -1.1897 ZZXY= 0.5774 N-N= 4.864043353075D+02 E-N=-2.139528700332D+03 KE= 4.946836633714D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01831 -0.00653 -0.00611 2 C(13) 0.00025 0.28061 0.10013 0.09360 3 H(1) -0.00001 -0.02423 -0.00865 -0.00808 4 H(1) 0.00002 0.11104 0.03962 0.03704 5 C(13) 0.00019 0.21535 0.07684 0.07183 6 H(1) 0.00004 0.16738 0.05973 0.05583 7 C(13) 0.00416 4.67387 1.66775 1.55904 8 H(1) -0.00012 -0.51598 -0.18411 -0.17211 9 H(1) -0.00030 -1.34818 -0.48107 -0.44971 10 C(13) -0.01006 -11.30660 -4.03448 -3.77148 11 H(1) 0.00239 10.69440 3.81603 3.56727 12 C(13) 0.00087 0.97880 0.34926 0.32649 13 H(1) -0.00031 -1.39763 -0.49871 -0.46620 14 H(1) -0.00012 -0.54910 -0.19593 -0.18316 15 H(1) -0.00009 -0.39568 -0.14119 -0.13198 16 O(17) 0.00036 -0.21806 -0.07781 -0.07274 17 O(17) -0.00001 0.00728 0.00260 0.00243 18 H(1) 0.00000 0.00689 0.00246 0.00230 19 O(17) 0.04010 -24.31017 -8.67447 -8.10900 20 O(17) 0.03800 -23.03529 -8.21956 -7.68375 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000991 -0.000966 -0.000025 2 Atom 0.001773 -0.000912 -0.000860 3 Atom 0.001867 -0.000499 -0.001368 4 Atom 0.000985 -0.000587 -0.000398 5 Atom 0.003221 -0.001881 -0.001340 6 Atom 0.001808 -0.001503 -0.000304 7 Atom 0.016988 -0.012110 -0.004877 8 Atom 0.006471 -0.001860 -0.004610 9 Atom 0.014619 -0.007082 -0.007537 10 Atom 0.006481 -0.008419 0.001938 11 Atom -0.001408 -0.006854 0.008262 12 Atom -0.002177 -0.001120 0.003297 13 Atom -0.000545 -0.001663 0.002208 14 Atom -0.001914 0.001864 0.000050 15 Atom -0.004469 -0.002243 0.006712 16 Atom 0.007368 -0.003497 -0.003871 17 Atom 0.001802 -0.000890 -0.000912 18 Atom 0.001006 -0.000417 -0.000588 19 Atom 0.181806 -0.632330 0.450524 20 Atom 0.342595 -1.142818 0.800224 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001346 0.002109 0.001122 2 Atom 0.001292 0.001559 0.000610 3 Atom 0.001824 0.000901 0.000453 4 Atom 0.000599 0.000857 0.000297 5 Atom 0.000672 0.002390 0.000325 6 Atom -0.000539 0.001940 -0.000323 7 Atom 0.005992 -0.010052 -0.006248 8 Atom -0.005612 -0.000594 0.000844 9 Atom 0.001483 -0.000391 -0.001790 10 Atom 0.000245 0.011660 -0.003531 11 Atom 0.004738 0.012909 0.005054 12 Atom -0.004377 0.005789 -0.005927 13 Atom -0.001156 0.002865 -0.001644 14 Atom -0.003540 0.002737 -0.004784 15 Atom -0.000493 0.000890 -0.005329 16 Atom 0.000080 0.000908 0.000036 17 Atom -0.000752 0.000109 -0.000139 18 Atom -0.000486 0.000119 -0.000043 19 Atom -0.443620 -1.068173 0.538880 20 Atom -0.828951 -2.075041 0.954177 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.921 -0.328 -0.307 -0.2722 -0.6128 0.7419 1 H(1) Bbb -0.0016 -0.873 -0.311 -0.291 -0.6316 0.6954 0.3427 Bcc 0.0034 1.793 0.640 0.598 0.7259 0.3753 0.5764 Baa -0.0016 -0.213 -0.076 -0.071 -0.4037 -0.0530 0.9133 2 C(13) Bbb -0.0014 -0.192 -0.069 -0.064 -0.3332 0.9383 -0.0929 Bcc 0.0030 0.405 0.144 0.135 0.8520 0.3418 0.3965 Baa -0.0016 -0.856 -0.306 -0.286 -0.3129 0.1309 0.9407 3 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 -0.4078 0.8760 -0.2575 Bcc 0.0031 1.647 0.588 0.549 0.8578 0.4642 0.2208 Baa -0.0008 -0.433 -0.155 -0.145 -0.2900 -0.3842 0.8765 4 H(1) Bbb -0.0008 -0.420 -0.150 -0.140 -0.4153 0.8757 0.2464 Bcc 0.0016 0.853 0.304 0.285 0.8622 0.2926 0.4135 Baa -0.0024 -0.318 -0.113 -0.106 -0.3833 -0.0846 0.9197 5 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 -0.1427 0.9893 0.0315 Bcc 0.0043 0.582 0.208 0.194 0.9125 0.1192 0.3913 Baa -0.0016 -0.848 -0.303 -0.283 0.1084 0.9904 0.0853 6 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 -0.5129 -0.0178 0.8583 Bcc 0.0030 1.626 0.580 0.542 0.8516 -0.1368 0.5061 Baa -0.0157 -2.109 -0.752 -0.703 -0.0073 0.8692 0.4944 7 C(13) Bbb -0.0070 -0.937 -0.334 -0.313 0.4386 -0.4415 0.7828 Bcc 0.0227 3.046 1.087 1.016 0.8987 0.2225 -0.3780 Baa -0.0052 -2.755 -0.983 -0.919 -0.2807 -0.6561 0.7005 8 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 0.3583 0.6055 0.7106 Bcc 0.0094 4.991 1.781 1.665 0.8904 -0.4505 -0.0651 Baa -0.0091 -4.873 -1.739 -1.626 -0.0296 0.6692 0.7425 9 H(1) Bbb -0.0056 -2.987 -1.066 -0.996 -0.0672 0.7399 -0.6694 Bcc 0.0147 7.860 2.805 2.622 0.9973 0.0697 -0.0231 Baa -0.0110 -1.481 -0.529 -0.494 -0.3682 0.7588 0.5373 10 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.5319 0.6459 -0.5476 Bcc 0.0163 2.182 0.779 0.728 0.7625 -0.0842 0.6414 Baa -0.0108 -5.767 -2.058 -1.924 0.8035 -0.4045 -0.4367 11 H(1) Bbb -0.0082 -4.386 -1.565 -1.463 0.2073 0.8779 -0.4316 Bcc 0.0190 10.153 3.623 3.387 0.5580 0.2563 0.7893 Baa -0.0061 -0.825 -0.294 -0.275 0.8485 0.4824 -0.2174 12 C(13) Bbb -0.0052 -0.693 -0.247 -0.231 -0.2359 0.7127 0.6606 Bcc 0.0113 1.518 0.542 0.506 0.4736 -0.5093 0.7186 Baa -0.0024 -1.294 -0.462 -0.432 0.7610 0.5944 -0.2597 13 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 -0.3993 0.7449 0.5345 Bcc 0.0046 2.480 0.885 0.827 0.5112 -0.3031 0.8042 Baa -0.0041 -2.174 -0.776 -0.725 0.6948 0.6545 0.2982 14 H(1) Bbb -0.0038 -2.026 -0.723 -0.676 -0.5868 0.2762 0.7611 Bcc 0.0079 4.199 1.498 1.401 -0.4158 0.7038 -0.5760 Baa -0.0048 -2.535 -0.904 -0.845 0.3238 0.8673 0.3781 15 H(1) Bbb -0.0045 -2.411 -0.860 -0.804 0.9433 -0.2648 -0.2004 Bcc 0.0093 4.946 1.765 1.650 0.0737 -0.4215 0.9038 Baa -0.0039 0.286 0.102 0.095 -0.0794 -0.0660 0.9947 16 O(17) Bbb -0.0035 0.253 0.090 0.084 -0.0128 0.9978 0.0652 Bcc 0.0074 -0.538 -0.192 -0.180 0.9968 0.0075 0.0801 Baa -0.0011 0.082 0.029 0.027 0.2078 0.8751 0.4370 17 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.1528 -0.4123 0.8982 Bcc 0.0020 -0.145 -0.052 -0.048 0.9662 -0.2534 0.0480 Baa -0.0006 -0.319 -0.114 -0.107 -0.0145 0.1923 0.9812 18 H(1) Bbb -0.0006 -0.302 -0.108 -0.101 0.3027 0.9361 -0.1790 Bcc 0.0012 0.621 0.222 0.207 0.9530 -0.2944 0.0718 Baa -0.8548 61.855 22.071 20.633 0.0152 0.9285 -0.3709 19 O(17) Bbb -0.7550 54.630 19.493 18.223 0.7769 0.2226 0.5889 Bcc 1.6098 -116.485 -41.565 -38.855 -0.6294 0.2971 0.7180 Baa -1.5393 111.381 39.743 37.153 -0.3141 0.7486 -0.5839 20 O(17) Bbb -1.5015 108.651 38.769 36.242 0.7032 0.5967 0.3866 Bcc 3.0408 -220.032 -78.513 -73.395 -0.6378 0.2892 0.7138 --------------------------------------------------------------------------------- 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 0.002530506 -0.001309233 -0.002561339 2 6 -0.000713739 -0.001171460 -0.000102407 3 1 0.000128255 -0.002854378 0.002555035 4 1 -0.003443137 -0.001304770 -0.001857370 5 6 0.003511351 0.000330195 -0.003625824 6 1 -0.000926369 0.001908619 -0.002316722 7 6 -0.000022115 0.000366761 0.001646507 8 1 -0.000532909 0.002987577 0.001831807 9 1 0.000318649 -0.001935890 0.002910994 10 6 -0.003577873 -0.001203005 -0.004152340 11 1 0.001207891 -0.002637245 -0.000910821 12 6 0.000545083 0.000689498 -0.000534621 13 1 -0.002365980 0.000056058 -0.003056202 14 1 -0.000238854 0.003733354 0.000970530 15 1 0.003578170 0.000391824 -0.002035528 16 8 -0.005085884 -0.015053139 0.001105861 17 8 0.008637578 0.015129148 0.007188218 18 1 -0.011220576 0.001762811 -0.003251410 19 8 0.001603757 0.016440491 -0.005780295 20 8 0.006066198 -0.016327217 0.011975927 ------------------------------------------------------------------- Cartesian Forces: Max 0.016440491 RMS 0.005325626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021078573 RMS 0.003930596 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 --- 0.00271 0.00362 0.00397 0.00473 0.00481 Eigenvalues --- 0.00630 0.01192 0.03367 0.03712 0.03935 Eigenvalues --- 0.04796 0.04967 0.05002 0.05591 0.05615 Eigenvalues --- 0.05646 0.05708 0.07803 0.08068 0.08584 Eigenvalues --- 0.12390 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16634 0.16912 Eigenvalues --- 0.19078 0.19330 0.22002 0.25000 0.25000 Eigenvalues --- 0.28751 0.29373 0.29616 0.30164 0.33854 Eigenvalues --- 0.34107 0.34173 0.34177 0.34187 0.34209 Eigenvalues --- 0.34219 0.34262 0.34280 0.34335 0.34536 Eigenvalues --- 0.36773 0.39892 0.52587 0.61507 RFO step: Lambda=-3.78469081D-03 EMin= 2.71292067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04223476 RMS(Int)= 0.00082195 Iteration 2 RMS(Cart)= 0.00078223 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06979 -0.00378 0.00000 -0.01092 -0.01092 2.05887 R2 2.07015 -0.00377 0.00000 -0.01091 -0.01091 2.05924 R3 2.06861 -0.00409 0.00000 -0.01180 -0.01180 2.05681 R4 2.88735 -0.00698 0.00000 -0.02326 -0.02326 2.86409 R5 2.07577 -0.00309 0.00000 -0.00903 -0.00903 2.06674 R6 2.90525 -0.00751 0.00000 -0.02579 -0.02579 2.87947 R7 2.71700 -0.00931 0.00000 -0.02312 -0.02312 2.69389 R8 2.07032 -0.00351 0.00000 -0.01017 -0.01017 2.06016 R9 2.07150 -0.00348 0.00000 -0.01009 -0.01009 2.06141 R10 2.89232 -0.00764 0.00000 -0.02568 -0.02568 2.86664 R11 2.06768 -0.00295 0.00000 -0.00850 -0.00850 2.05918 R12 2.87637 -0.00682 0.00000 -0.02233 -0.02233 2.85404 R13 2.79736 -0.00975 0.00000 -0.02791 -0.02791 2.76944 R14 2.06962 -0.00380 0.00000 -0.01098 -0.01098 2.05864 R15 2.07038 -0.00379 0.00000 -0.01098 -0.01098 2.05940 R16 2.06890 -0.00410 0.00000 -0.01185 -0.01185 2.05705 R17 2.76190 -0.01751 0.00000 -0.04714 -0.04714 2.71476 R18 1.84042 -0.01180 0.00000 -0.02228 -0.02228 1.81813 R19 2.49767 -0.02108 0.00000 -0.03406 -0.03406 2.46361 A1 1.88896 0.00060 0.00000 0.00262 0.00260 1.89156 A2 1.88689 0.00059 0.00000 0.00384 0.00383 1.89072 A3 1.92742 -0.00068 0.00000 -0.00456 -0.00457 1.92285 A4 1.89621 0.00069 0.00000 0.00506 0.00505 1.90127 A5 1.93319 -0.00072 0.00000 -0.00448 -0.00449 1.92870 A6 1.92989 -0.00042 0.00000 -0.00202 -0.00203 1.92787 A7 1.92255 0.00038 0.00000 -0.00057 -0.00063 1.92192 A8 1.99194 -0.00171 0.00000 -0.01049 -0.01051 1.98143 A9 1.81519 0.00090 0.00000 0.00579 0.00580 1.82098 A10 1.93287 0.00031 0.00000 -0.00195 -0.00200 1.93087 A11 1.87626 -0.00010 0.00000 0.00609 0.00608 1.88234 A12 1.91837 0.00032 0.00000 0.00263 0.00265 1.92103 A13 1.89485 0.00084 0.00000 0.00292 0.00290 1.89775 A14 1.89340 0.00097 0.00000 0.00343 0.00339 1.89679 A15 2.00054 -0.00307 0.00000 -0.01591 -0.01593 1.98460 A16 1.88059 -0.00020 0.00000 0.00685 0.00683 1.88742 A17 1.89756 0.00090 0.00000 0.00307 0.00305 1.90062 A18 1.89354 0.00070 0.00000 0.00094 0.00092 1.89446 A19 1.94662 0.00030 0.00000 -0.00190 -0.00193 1.94469 A20 2.01467 -0.00148 0.00000 -0.00986 -0.00988 2.00479 A21 1.88536 0.00009 0.00000 0.00069 0.00071 1.88607 A22 1.94304 0.00037 0.00000 0.00025 0.00019 1.94323 A23 1.82938 0.00006 0.00000 0.00793 0.00793 1.83730 A24 1.83026 0.00084 0.00000 0.00526 0.00526 1.83552 A25 1.92482 -0.00082 0.00000 -0.00559 -0.00560 1.91922 A26 1.93640 -0.00075 0.00000 -0.00467 -0.00468 1.93172 A27 1.93154 -0.00033 0.00000 -0.00138 -0.00138 1.93016 A28 1.88743 0.00067 0.00000 0.00285 0.00282 1.89025 A29 1.88591 0.00061 0.00000 0.00388 0.00388 1.88979 A30 1.89633 0.00070 0.00000 0.00538 0.00538 1.90171 A31 1.87715 -0.00239 0.00000 -0.00941 -0.00941 1.86774 A32 1.73795 -0.00047 0.00000 -0.00284 -0.00284 1.73511 A33 1.95733 -0.00391 0.00000 -0.01540 -0.01540 1.94193 D1 -1.07804 0.00030 0.00000 0.00495 0.00495 -1.07309 D2 1.10884 -0.00028 0.00000 -0.00617 -0.00616 1.10269 D3 -3.08413 -0.00023 0.00000 -0.00484 -0.00484 -3.08898 D4 3.11275 0.00046 0.00000 0.00756 0.00755 3.12030 D5 -0.98355 -0.00013 0.00000 -0.00356 -0.00356 -0.98711 D6 1.10665 -0.00007 0.00000 -0.00223 -0.00224 1.10441 D7 1.00964 0.00033 0.00000 0.00550 0.00549 1.01514 D8 -3.08666 -0.00025 0.00000 -0.00562 -0.00561 -3.09227 D9 -0.99645 -0.00020 0.00000 -0.00429 -0.00430 -1.00075 D10 2.95334 0.00074 0.00000 0.02807 0.02807 2.98141 D11 0.91424 0.00000 0.00000 0.01648 0.01647 0.93070 D12 -1.20467 0.00045 0.00000 0.02341 0.02341 -1.18126 D13 -1.14843 0.00019 0.00000 0.01758 0.01759 -1.13083 D14 3.09565 -0.00056 0.00000 0.00599 0.00600 3.10165 D15 0.97675 -0.00011 0.00000 0.01292 0.01293 0.98968 D16 0.92218 0.00046 0.00000 0.02555 0.02555 0.94773 D17 -1.11693 -0.00028 0.00000 0.01396 0.01395 -1.10297 D18 3.04736 0.00017 0.00000 0.02089 0.02089 3.06825 D19 2.97426 0.00073 0.00000 0.00462 0.00463 2.97888 D20 0.93561 -0.00010 0.00000 -0.00018 -0.00018 0.93543 D21 -1.16952 -0.00061 0.00000 -0.00303 -0.00303 -1.17255 D22 1.04923 -0.00015 0.00000 0.00664 0.00666 1.05589 D23 -1.19105 0.00035 0.00000 0.01671 0.01671 -1.17434 D24 3.05068 0.00013 0.00000 0.01556 0.01557 3.06625 D25 -3.11026 -0.00049 0.00000 0.00187 0.00188 -3.10838 D26 0.93265 0.00002 0.00000 0.01194 0.01193 0.94458 D27 -1.10881 -0.00020 0.00000 0.01079 0.01079 -1.09802 D28 -1.06960 0.00015 0.00000 0.01221 0.01221 -1.05738 D29 2.97331 0.00065 0.00000 0.02228 0.02227 2.99557 D30 0.93185 0.00043 0.00000 0.02113 0.02112 0.95298 D31 1.14589 -0.00020 0.00000 -0.00398 -0.00396 1.14193 D32 -0.94497 -0.00001 0.00000 -0.00087 -0.00087 -0.94584 D33 -3.05145 -0.00017 0.00000 -0.00362 -0.00361 -3.05506 D34 -1.09616 0.00034 0.00000 0.00712 0.00713 -1.08904 D35 3.09616 0.00053 0.00000 0.01023 0.01022 3.10639 D36 0.98968 0.00037 0.00000 0.00748 0.00748 0.99716 D37 -3.06505 -0.00034 0.00000 -0.00505 -0.00505 -3.07010 D38 1.12727 -0.00016 0.00000 -0.00194 -0.00196 1.12532 D39 -0.97921 -0.00032 0.00000 -0.00469 -0.00470 -0.98391 D40 -1.31243 -0.00037 0.00000 0.01421 0.01421 -1.29822 D41 0.76509 0.00005 0.00000 0.01646 0.01645 0.78155 D42 2.81327 0.00086 0.00000 0.02249 0.02251 2.83578 D43 -2.17422 0.00076 0.00000 0.08882 0.08882 -2.08540 Item Value Threshold Converged? Maximum Force 0.021079 0.000450 NO RMS Force 0.003931 0.000300 NO Maximum Displacement 0.129644 0.001800 NO RMS Displacement 0.042300 0.001200 NO Predicted change in Energy=-1.938871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.460071 1.912998 1.524100 2 6 0 1.275796 1.722711 0.827387 3 1 0 1.172373 2.403737 -0.016985 4 1 0 2.215560 1.930477 1.335648 5 6 0 1.235450 0.282784 0.356157 6 1 0 1.361421 -0.394640 1.205480 7 6 0 -0.024541 -0.066014 -0.426514 8 1 0 0.098153 -1.056983 -0.864053 9 1 0 -0.140908 0.652117 -1.239349 10 6 0 -1.287635 -0.052784 0.413479 11 1 0 -1.468442 0.931400 0.844843 12 6 0 -1.363234 -1.135475 1.463739 13 1 0 -0.587328 -0.981833 2.212824 14 1 0 -1.216192 -2.117719 1.015167 15 1 0 -2.329635 -1.116369 1.964366 16 8 0 2.382487 0.152878 -0.480266 17 8 0 2.526266 -1.244175 -0.782527 18 1 0 3.397258 -1.398269 -0.403990 19 8 0 -2.426736 -0.300050 -0.474819 20 8 0 -2.699171 0.750027 -1.197810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089507 0.000000 3 H 1.767241 1.089705 0.000000 4 H 1.765661 1.088417 1.772521 0.000000 5 C 2.150094 1.515611 2.154450 2.152885 0.000000 6 H 2.497828 2.152548 3.059587 2.480457 1.093673 7 C 2.820680 2.542181 2.774885 3.479834 1.523749 8 H 3.828191 3.460420 3.721297 4.271652 2.139469 9 H 3.096393 2.724816 2.507400 3.717225 2.139254 10 C 2.855215 3.145613 3.503060 4.129902 2.545947 11 H 2.268058 2.856103 3.143951 3.848495 2.823216 12 C 3.552644 3.941910 4.598681 4.714259 3.160911 13 H 3.154589 3.564439 4.419353 4.136081 2.892920 14 H 4.394946 4.581939 5.216717 5.316721 3.493888 15 H 4.141662 4.727815 5.346117 5.507936 4.153770 16 O 3.288038 2.323596 2.597186 2.546619 1.425543 17 O 4.422379 3.599710 3.965645 3.829050 2.300959 18 H 4.827949 3.969560 4.422119 3.937424 2.842038 19 O 4.150532 4.415433 4.524783 5.459300 3.800240 20 O 4.329216 4.565951 4.372409 5.653888 4.256098 6 7 8 9 10 6 H 0.000000 7 C 2.166169 0.000000 8 H 2.513466 1.090189 0.000000 9 H 3.054486 1.090851 1.766075 0.000000 10 C 2.785970 1.516961 2.135629 2.131598 0.000000 11 H 3.145881 2.167034 3.054212 2.486806 1.089671 12 C 2.835362 2.551255 2.749623 3.463561 1.510292 13 H 2.270938 2.849835 3.153205 3.845333 2.142710 14 H 3.106333 2.776323 2.526684 3.729755 2.151996 15 H 3.836756 3.483248 3.727954 4.264020 2.149937 16 O 2.045505 2.417558 2.613281 2.681972 3.782971 17 O 2.455758 2.832212 2.436683 3.304305 4.170814 18 H 2.782499 3.672073 3.348467 4.173791 4.942349 19 O 4.145176 2.414052 2.664492 2.591551 1.465526 20 O 4.855355 2.900771 3.346894 2.560473 2.287618 11 12 13 14 15 11 H 0.000000 12 C 2.160109 0.000000 13 H 2.511612 1.089388 0.000000 14 H 3.064272 1.089789 1.766378 0.000000 15 H 2.487638 1.088542 1.765069 1.772974 0.000000 16 O 4.146283 4.412418 4.166546 4.510257 5.458142 17 O 4.831061 4.492854 4.328443 4.242732 5.580460 18 H 5.537326 5.120524 4.785192 4.880117 6.203700 19 O 2.043601 2.363679 3.327413 2.643747 2.573992 20 O 2.391657 3.524726 4.369400 3.914136 3.690441 16 17 18 19 20 16 O 0.000000 17 O 1.436590 0.000000 18 H 1.855164 0.962113 0.000000 19 O 4.830507 5.051563 5.927058 0.000000 20 O 5.166692 5.608431 6.512433 1.303687 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.447191 1.957291 1.468630 2 6 0 1.264810 1.749352 0.779220 3 1 0 1.160380 2.404554 -0.085223 4 1 0 2.202929 1.975614 1.282598 5 6 0 1.230510 0.295895 0.351008 6 1 0 1.357466 -0.355476 1.220329 7 6 0 -0.026845 -0.080683 -0.422979 8 1 0 0.100205 -1.083779 -0.830617 9 1 0 -0.144408 0.612499 -1.257025 10 6 0 -1.291435 -0.047103 0.414192 11 1 0 -1.476563 0.948814 0.815765 12 6 0 -1.364925 -1.098320 1.496099 13 1 0 -0.590883 -0.919591 2.241539 14 1 0 -1.213539 -2.092934 1.077212 15 1 0 -2.332257 -1.067877 1.994363 16 8 0 2.379462 0.145371 -0.479309 17 8 0 2.528837 -1.259522 -0.739604 18 1 0 3.399725 -1.399072 -0.355230 19 8 0 -2.428087 -0.324894 -0.468202 20 8 0 -2.703078 0.702184 -1.222582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4065346 0.8268261 0.8079665 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 492.1634773614 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 = 492.1513628472 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.014017 0.000064 -0.002190 Ang= 1.63 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) = -497.864298390 A.U. after 17 cycles NFock= 17 Conv=0.38D-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 0.000445859 0.000421713 0.000069282 2 6 -0.000622717 0.000277931 0.001133757 3 1 -0.000033564 0.000079360 0.000033637 4 1 -0.000064329 0.000274793 0.000053018 5 6 0.002335489 0.002516231 -0.002009485 6 1 0.000216685 -0.000258259 0.000088020 7 6 0.000204574 0.000005909 0.000381912 8 1 -0.000436901 -0.000008825 -0.000107749 9 1 0.000370675 -0.000061366 -0.000059218 10 6 -0.002881719 -0.002444561 -0.001740921 11 1 -0.000201670 -0.000038133 -0.000068879 12 6 0.000508525 -0.000007464 0.001165679 13 1 -0.000404011 -0.000267954 0.000208287 14 1 0.000064561 -0.000058365 0.000073292 15 1 0.000079042 -0.000210236 0.000180255 16 8 -0.002870629 -0.005990487 0.000155274 17 8 0.003246512 0.005567583 0.000918445 18 1 -0.000521012 -0.002135462 -0.000693992 19 8 0.001172507 0.005996008 -0.000818975 20 8 -0.000607877 -0.003658417 0.001038361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005996008 RMS 0.001745123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005491449 RMS 0.001078636 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= -1.91D-03 DEPred=-1.94D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7126D-01 Trust test= 9.87D-01 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00361 0.00397 0.00473 0.00484 Eigenvalues --- 0.00630 0.01192 0.03461 0.03767 0.03999 Eigenvalues --- 0.04840 0.04989 0.05071 0.05626 0.05648 Eigenvalues --- 0.05690 0.05757 0.07696 0.07959 0.08421 Eigenvalues --- 0.12275 0.15674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.16550 0.16826 Eigenvalues --- 0.19049 0.19332 0.22195 0.24143 0.25066 Eigenvalues --- 0.28935 0.29492 0.29947 0.31208 0.33846 Eigenvalues --- 0.34114 0.34172 0.34177 0.34185 0.34214 Eigenvalues --- 0.34242 0.34272 0.34307 0.34342 0.35407 Eigenvalues --- 0.36830 0.40562 0.52567 0.58811 RFO step: Lambda=-5.16491637D-04 EMin= 2.71195047D-03 Quartic linear search produced a step of -0.00438. Iteration 1 RMS(Cart)= 0.02828027 RMS(Int)= 0.00037994 Iteration 2 RMS(Cart)= 0.00044714 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 -0.00022 0.00005 -0.00207 -0.00202 2.05685 R2 2.05924 0.00003 0.00005 -0.00136 -0.00132 2.05793 R3 2.05681 0.00002 0.00005 -0.00150 -0.00145 2.05536 R4 2.86409 0.00140 0.00010 0.00160 0.00170 2.86579 R5 2.06674 0.00025 0.00004 -0.00045 -0.00041 2.06633 R6 2.87947 0.00181 0.00011 0.00282 0.00293 2.88240 R7 2.69389 -0.00011 0.00010 -0.00333 -0.00323 2.69065 R8 2.06016 0.00000 0.00004 -0.00134 -0.00129 2.05886 R9 2.06141 -0.00004 0.00004 -0.00144 -0.00140 2.06001 R10 2.86664 0.00190 0.00011 0.00303 0.00314 2.86978 R11 2.05918 -0.00003 0.00004 -0.00121 -0.00117 2.05801 R12 2.85404 0.00151 0.00010 0.00201 0.00210 2.85614 R13 2.76944 -0.00096 0.00012 -0.00647 -0.00635 2.76309 R14 2.05864 -0.00018 0.00005 -0.00198 -0.00193 2.05671 R15 2.05940 0.00003 0.00005 -0.00137 -0.00132 2.05809 R16 2.05705 0.00001 0.00005 -0.00154 -0.00149 2.05555 R17 2.71476 -0.00311 0.00021 -0.01465 -0.01445 2.70032 R18 1.81813 -0.00040 0.00010 -0.00371 -0.00361 1.81452 R19 2.46361 -0.00340 0.00015 -0.01000 -0.00985 2.45376 A1 1.89156 -0.00028 -0.00001 -0.00081 -0.00082 1.89074 A2 1.89072 -0.00049 -0.00002 -0.00241 -0.00243 1.88829 A3 1.92285 0.00072 0.00002 0.00421 0.00423 1.92708 A4 1.90127 -0.00017 -0.00002 -0.00105 -0.00107 1.90020 A5 1.92870 -0.00007 0.00002 -0.00106 -0.00104 1.92765 A6 1.92787 0.00025 0.00001 0.00101 0.00102 1.92888 A7 1.92192 -0.00019 0.00000 -0.00361 -0.00360 1.91832 A8 1.98143 0.00011 0.00005 0.00147 0.00149 1.98292 A9 1.82098 0.00031 -0.00003 0.00594 0.00589 1.82688 A10 1.93087 -0.00007 0.00001 -0.00320 -0.00319 1.92769 A11 1.88234 -0.00032 -0.00003 -0.00478 -0.00480 1.87754 A12 1.92103 0.00016 -0.00001 0.00440 0.00437 1.92539 A13 1.89775 -0.00026 -0.00001 0.00100 0.00099 1.89874 A14 1.89679 -0.00079 -0.00001 -0.00342 -0.00344 1.89335 A15 1.98460 0.00192 0.00007 0.00769 0.00776 1.99236 A16 1.88742 0.00022 -0.00003 -0.00203 -0.00207 1.88535 A17 1.90062 -0.00084 -0.00001 -0.00373 -0.00375 1.89687 A18 1.89446 -0.00031 0.00000 0.00006 0.00006 1.89452 A19 1.94469 0.00001 0.00001 -0.00249 -0.00249 1.94220 A20 2.00479 -0.00005 0.00004 0.00041 0.00043 2.00522 A21 1.88607 0.00022 0.00000 0.00453 0.00451 1.89058 A22 1.94323 -0.00016 0.00000 -0.00372 -0.00372 1.93951 A23 1.83730 -0.00034 -0.00003 -0.00399 -0.00401 1.83329 A24 1.83552 0.00033 -0.00002 0.00574 0.00570 1.84122 A25 1.91922 0.00057 0.00002 0.00292 0.00294 1.92216 A26 1.93172 -0.00003 0.00002 -0.00075 -0.00073 1.93099 A27 1.93016 0.00028 0.00001 0.00133 0.00134 1.93150 A28 1.89025 -0.00023 -0.00001 -0.00068 -0.00069 1.88956 A29 1.88979 -0.00045 -0.00002 -0.00236 -0.00238 1.88740 A30 1.90171 -0.00016 -0.00002 -0.00057 -0.00059 1.90112 A31 1.86774 0.00549 0.00004 0.02054 0.02058 1.88833 A32 1.73511 0.00412 0.00001 0.02513 0.02514 1.76026 A33 1.94193 0.00448 0.00007 0.01572 0.01579 1.95772 D1 -1.07309 0.00003 -0.00002 0.01222 0.01220 -1.06089 D2 1.10269 -0.00013 0.00003 0.00627 0.00629 1.10898 D3 -3.08898 0.00032 0.00002 0.01628 0.01631 -3.07267 D4 3.12030 -0.00005 -0.00003 0.01121 0.01118 3.13147 D5 -0.98711 -0.00021 0.00002 0.00526 0.00527 -0.98184 D6 1.10441 0.00025 0.00001 0.01527 0.01529 1.11970 D7 1.01514 0.00004 -0.00002 0.01256 0.01253 1.02767 D8 -3.09227 -0.00012 0.00002 0.00660 0.00662 -3.08565 D9 -1.00075 0.00034 0.00002 0.01662 0.01664 -0.98411 D10 2.98141 0.00021 -0.00012 0.02787 0.02774 3.00915 D11 0.93070 0.00054 -0.00007 0.03165 0.03158 0.96228 D12 -1.18126 0.00024 -0.00010 0.02895 0.02886 -1.15240 D13 -1.13083 -0.00001 -0.00008 0.02168 0.02160 -1.10923 D14 3.10165 0.00032 -0.00003 0.02546 0.02543 3.12708 D15 0.98968 0.00001 -0.00006 0.02277 0.02272 1.01240 D16 0.94773 -0.00035 -0.00011 0.01654 0.01642 0.96415 D17 -1.10297 -0.00002 -0.00006 0.02032 0.02025 -1.08272 D18 3.06825 -0.00033 -0.00009 0.01762 0.01753 3.08578 D19 2.97888 -0.00022 -0.00002 -0.00523 -0.00527 2.97361 D20 0.93543 -0.00001 0.00000 -0.00187 -0.00187 0.93356 D21 -1.17255 0.00018 0.00001 0.00237 0.00240 -1.17015 D22 1.05589 -0.00003 -0.00003 0.01539 0.01537 1.07126 D23 -1.17434 0.00022 -0.00007 0.02245 0.02239 -1.15196 D24 3.06625 -0.00031 -0.00007 0.01189 0.01182 3.07807 D25 -3.10838 0.00031 -0.00001 0.01913 0.01911 -3.08926 D26 0.94458 0.00057 -0.00005 0.02618 0.02613 0.97071 D27 -1.09802 0.00004 -0.00005 0.01562 0.01556 -1.08245 D28 -1.05738 -0.00006 -0.00005 0.01466 0.01461 -1.04278 D29 2.99557 0.00020 -0.00010 0.02172 0.02162 3.01719 D30 0.95298 -0.00034 -0.00009 0.01115 0.01106 0.96403 D31 1.14193 -0.00013 0.00002 0.00587 0.00588 1.14781 D32 -0.94584 -0.00019 0.00000 0.00531 0.00531 -0.94052 D33 -3.05506 -0.00015 0.00002 0.00564 0.00565 -3.04940 D34 -1.08904 0.00004 -0.00003 0.01230 0.01227 -1.07677 D35 3.10639 -0.00001 -0.00004 0.01175 0.01170 3.11808 D36 0.99716 0.00003 -0.00003 0.01207 0.01204 1.00920 D37 -3.07010 0.00033 0.00002 0.01558 0.01561 -3.05450 D38 1.12532 0.00028 0.00001 0.01503 0.01504 1.14036 D39 -0.98391 0.00032 0.00002 0.01535 0.01538 -0.96853 D40 -1.29822 0.00016 -0.00006 0.01431 0.01427 -1.28395 D41 0.78155 0.00010 -0.00007 0.01156 0.01148 0.79303 D42 2.83578 -0.00008 -0.00010 0.00815 0.00803 2.84381 D43 -2.08540 0.00020 -0.00039 0.04872 0.04833 -2.03707 Item Value Threshold Converged? Maximum Force 0.005491 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.091241 0.001800 NO RMS Displacement 0.028340 0.001200 NO Predicted change in Energy=-2.620789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.469416 1.877702 1.562841 2 6 0 1.273859 1.705931 0.850059 3 1 0 1.151976 2.402261 0.021682 4 1 0 2.218505 1.913112 1.347753 5 6 0 1.239820 0.275081 0.348745 6 1 0 1.373175 -0.415979 1.185581 7 6 0 -0.025421 -0.069389 -0.430387 8 1 0 0.089736 -1.061450 -0.865785 9 1 0 -0.134819 0.646073 -1.245549 10 6 0 -1.294060 -0.048652 0.404083 11 1 0 -1.478777 0.941616 0.817943 12 6 0 -1.366690 -1.109974 1.477705 13 1 0 -0.601424 -0.933551 2.231216 14 1 0 -1.204386 -2.098946 1.051426 15 1 0 -2.336699 -1.092670 1.969630 16 8 0 2.384114 0.159717 -0.490650 17 8 0 2.554198 -1.218844 -0.826100 18 1 0 3.405207 -1.400108 -0.420004 19 8 0 -2.429717 -0.308489 -0.479488 20 8 0 -2.707000 0.711376 -1.233826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088436 0.000000 3 H 1.765282 1.089008 0.000000 4 H 1.762620 1.087649 1.770654 0.000000 5 C 2.153124 1.516510 2.153968 2.153830 0.000000 6 H 2.494008 2.150568 3.057134 2.483052 1.093454 7 C 2.830015 2.545472 2.774830 3.482427 1.525301 8 H 3.831579 3.464775 3.730046 4.275444 2.141050 9 H 3.125550 2.738474 2.519110 3.724075 2.137532 10 C 2.857167 3.141920 3.483719 4.132450 2.555076 11 H 2.286173 2.856959 3.112617 3.859326 2.838167 12 C 3.507811 3.910979 4.560645 4.691435 3.160194 13 H 3.081650 3.520106 4.368534 4.103169 2.897355 14 H 4.344754 4.545254 5.183983 5.282102 3.479068 15 H 4.106443 4.703375 5.308474 5.492844 4.158065 16 O 3.291560 2.328292 2.609531 2.545888 1.423833 17 O 4.431925 3.605979 3.974590 3.827202 2.310771 18 H 4.826446 3.975322 4.441863 3.938357 2.843613 19 O 4.165994 4.420640 4.519719 5.466286 3.806840 20 O 4.389906 4.602059 4.396258 5.689404 4.274608 6 7 8 9 10 6 H 0.000000 7 C 2.165075 0.000000 8 H 2.504387 1.089504 0.000000 9 H 3.051621 1.090111 1.763598 0.000000 10 C 2.803535 1.518622 2.133827 2.132549 0.000000 11 H 3.179914 2.166265 3.050811 2.480235 1.089050 12 C 2.841448 2.553945 2.759616 3.466600 1.511405 13 H 2.293528 2.857041 3.175764 3.847184 2.145042 14 H 3.081265 2.775758 2.535123 3.735665 2.151929 15 H 3.851728 3.485569 3.732043 4.267186 2.151281 16 O 2.040386 2.421153 2.626051 2.674218 3.791164 17 O 2.467037 2.851714 2.469802 3.299192 4.206161 18 H 2.770482 3.679692 3.362403 4.171351 4.958696 19 O 4.152830 2.416654 2.657785 2.600883 1.462166 20 O 4.875683 2.906195 3.331681 2.573036 2.292768 11 12 13 14 15 11 H 0.000000 12 C 2.157978 0.000000 13 H 2.506659 1.088364 0.000000 14 H 3.061832 1.089092 1.764543 0.000000 15 H 2.490127 1.087753 1.762080 1.771389 0.000000 16 O 4.152796 4.422111 4.185358 4.511861 5.468777 17 O 4.861621 4.548927 4.403013 4.292626 5.634971 18 H 5.556032 5.143587 4.826980 4.888950 6.226906 19 O 2.037247 2.367068 3.328855 2.655347 2.573280 20 O 2.402352 3.530743 4.375585 3.921496 3.695109 16 17 18 19 20 16 O 0.000000 17 O 1.428946 0.000000 18 H 1.865657 0.960201 0.000000 19 O 4.836560 5.078218 5.936456 0.000000 20 O 5.174561 5.618914 6.517649 1.298474 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.459212 2.145538 1.181990 2 6 0 1.265982 1.840279 0.518188 3 1 0 1.146484 2.363622 -0.429320 4 1 0 2.208964 2.140489 0.969453 5 6 0 1.234058 0.339569 0.302198 6 1 0 1.364999 -0.176960 1.257026 7 6 0 -0.028572 -0.149951 -0.399712 8 1 0 0.088330 -1.207255 -0.635212 9 1 0 -0.135635 0.394725 -1.337906 10 6 0 -1.299868 0.030132 0.411208 11 1 0 -1.486261 1.081454 0.625708 12 6 0 -1.375530 -0.804228 1.669167 13 1 0 -0.612730 -0.485027 2.376827 14 1 0 -1.211512 -1.856696 1.442164 15 1 0 -2.347106 -0.693300 2.145551 16 8 0 2.381059 0.065564 -0.495680 17 8 0 2.552710 -1.351648 -0.558386 18 1 0 3.402488 -1.450348 -0.122355 19 8 0 -2.432613 -0.396364 -0.409109 20 8 0 -2.707863 0.458568 -1.346853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4045886 0.8177247 0.8068954 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 491.7560763402 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 = 491.7439321134 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996622 0.082126 0.000679 -0.000428 Ang= 9.42 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) = -497.864567300 A.U. after 15 cycles NFock= 15 Conv=0.98D-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 -0.000331676 -0.000066478 0.000357962 2 6 0.000138007 -0.000202219 -0.000293609 3 1 -0.000047099 0.000509918 -0.000345963 4 1 0.000500606 0.000162870 0.000156352 5 6 0.000523098 -0.000509079 0.000231054 6 1 -0.000219680 -0.000502842 0.000645375 7 6 0.000172529 0.000108850 0.000142377 8 1 0.000073388 -0.000561611 -0.000328444 9 1 0.000055169 0.000280453 -0.000503650 10 6 -0.000719638 0.000353068 -0.000457407 11 1 0.000108804 0.000671880 0.000315020 12 6 -0.000022001 -0.000045625 -0.000240063 13 1 0.000312077 0.000236873 0.000324743 14 1 0.000073795 -0.000602117 -0.000073532 15 1 -0.000507209 -0.000087485 0.000211976 16 8 0.000453795 -0.000883446 -0.000785980 17 8 -0.002044232 0.001719518 -0.000579977 18 1 0.001348124 -0.000108040 0.001003270 19 8 0.000113075 -0.001005768 0.000498717 20 8 0.000019068 0.000531280 -0.000278221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044232 RMS 0.000565148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736346 RMS 0.000382307 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= -2.69D-04 DEPred=-2.62D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.9257D-01 3.7423D-01 Trust test= 1.03D+00 RLast= 1.25D-01 DXMaxT set to 4.71D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00340 0.00392 0.00445 0.00478 Eigenvalues --- 0.00629 0.01195 0.03418 0.03773 0.04022 Eigenvalues --- 0.04821 0.04944 0.05195 0.05626 0.05644 Eigenvalues --- 0.05662 0.05737 0.07698 0.07949 0.08500 Eigenvalues --- 0.12348 0.15837 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16560 0.16752 0.16955 Eigenvalues --- 0.19163 0.19578 0.21997 0.25002 0.25911 Eigenvalues --- 0.28851 0.29415 0.29770 0.30209 0.33899 Eigenvalues --- 0.34117 0.34174 0.34183 0.34196 0.34215 Eigenvalues --- 0.34243 0.34273 0.34317 0.34791 0.36118 Eigenvalues --- 0.37194 0.40514 0.54078 0.60419 RFO step: Lambda=-1.29470948D-04 EMin= 2.51923465D-03 Quartic linear search produced a step of 0.02721. Iteration 1 RMS(Cart)= 0.03382427 RMS(Int)= 0.00102119 Iteration 2 RMS(Cart)= 0.00107997 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00047 -0.00006 0.00076 0.00071 2.05755 R2 2.05793 0.00059 -0.00004 0.00128 0.00125 2.05918 R3 2.05536 0.00054 -0.00004 0.00107 0.00103 2.05639 R4 2.86579 0.00034 0.00005 0.00109 0.00114 2.86693 R5 2.06633 0.00078 -0.00001 0.00210 0.00209 2.06842 R6 2.88240 0.00049 0.00008 0.00185 0.00193 2.88433 R7 2.69065 -0.00004 -0.00009 -0.00122 -0.00130 2.68935 R8 2.05886 0.00065 -0.00004 0.00147 0.00144 2.06030 R9 2.06001 0.00056 -0.00004 0.00117 0.00113 2.06114 R10 2.86978 0.00069 0.00009 0.00255 0.00263 2.87241 R11 2.05801 0.00071 -0.00003 0.00171 0.00167 2.05968 R12 2.85614 0.00052 0.00006 0.00176 0.00181 2.85796 R13 2.76309 -0.00015 -0.00017 -0.00231 -0.00249 2.76061 R14 2.05671 0.00048 -0.00005 0.00082 0.00077 2.05748 R15 2.05809 0.00059 -0.00004 0.00126 0.00123 2.05931 R16 2.05555 0.00055 -0.00004 0.00108 0.00104 2.05660 R17 2.70032 -0.00174 -0.00039 -0.00873 -0.00913 2.69119 R18 1.81452 0.00164 -0.00010 0.00199 0.00189 1.81641 R19 2.45376 0.00057 -0.00027 -0.00176 -0.00203 2.45173 A1 1.89074 0.00000 -0.00002 0.00018 0.00016 1.89090 A2 1.88829 0.00006 -0.00007 -0.00045 -0.00052 1.88777 A3 1.92708 -0.00022 0.00012 -0.00068 -0.00056 1.92652 A4 1.90020 -0.00014 -0.00003 -0.00090 -0.00093 1.89927 A5 1.92765 0.00028 -0.00003 0.00166 0.00163 1.92929 A6 1.92888 0.00002 0.00003 0.00014 0.00017 1.92905 A7 1.91832 -0.00007 -0.00010 0.00005 -0.00005 1.91827 A8 1.98292 0.00046 0.00004 0.00146 0.00150 1.98442 A9 1.82688 -0.00024 0.00016 -0.00097 -0.00081 1.82607 A10 1.92769 -0.00019 -0.00009 -0.00149 -0.00158 1.92611 A11 1.87754 0.00034 -0.00013 0.00310 0.00297 1.88051 A12 1.92539 -0.00030 0.00012 -0.00199 -0.00187 1.92352 A13 1.89874 -0.00017 0.00003 -0.00127 -0.00124 1.89749 A14 1.89335 -0.00003 -0.00009 -0.00012 -0.00022 1.89314 A15 1.99236 0.00026 0.00021 0.00288 0.00309 1.99545 A16 1.88535 -0.00002 -0.00006 -0.00163 -0.00168 1.88367 A17 1.89687 -0.00001 -0.00010 -0.00068 -0.00078 1.89609 A18 1.89452 -0.00006 0.00000 0.00059 0.00059 1.89511 A19 1.94220 -0.00009 -0.00007 -0.00085 -0.00092 1.94128 A20 2.00522 0.00010 0.00001 -0.00044 -0.00043 2.00478 A21 1.89058 0.00002 0.00012 0.00063 0.00075 1.89133 A22 1.93951 0.00000 -0.00010 -0.00083 -0.00093 1.93858 A23 1.83329 0.00019 -0.00011 0.00244 0.00233 1.83563 A24 1.84122 -0.00022 0.00016 -0.00057 -0.00042 1.84081 A25 1.92216 -0.00023 0.00008 -0.00109 -0.00101 1.92116 A26 1.93099 0.00028 -0.00002 0.00177 0.00175 1.93274 A27 1.93150 0.00004 0.00004 0.00041 0.00045 1.93195 A28 1.88956 0.00000 -0.00002 0.00017 0.00015 1.88972 A29 1.88740 0.00004 -0.00006 -0.00063 -0.00069 1.88671 A30 1.90112 -0.00014 -0.00002 -0.00070 -0.00072 1.90040 A31 1.88833 -0.00097 0.00056 0.00016 0.00072 1.88905 A32 1.76026 -0.00051 0.00068 0.00191 0.00260 1.76286 A33 1.95772 -0.00042 0.00043 0.00129 0.00172 1.95943 D1 -1.06089 0.00014 0.00033 0.01408 0.01441 -1.04648 D2 1.10898 0.00017 0.00017 0.01323 0.01340 1.12238 D3 -3.07267 -0.00010 0.00044 0.01097 0.01141 -3.06125 D4 3.13147 0.00010 0.00030 0.01322 0.01353 -3.13819 D5 -0.98184 0.00014 0.00014 0.01238 0.01252 -0.96932 D6 1.11970 -0.00014 0.00042 0.01011 0.01053 1.13023 D7 1.02767 0.00008 0.00034 0.01317 0.01351 1.04118 D8 -3.08565 0.00012 0.00018 0.01232 0.01250 -3.07314 D9 -0.98411 -0.00015 0.00045 0.01006 0.01051 -0.97359 D10 3.00915 -0.00011 0.00075 0.02510 0.02585 3.03501 D11 0.96228 0.00002 0.00086 0.02780 0.02866 0.99094 D12 -1.15240 -0.00006 0.00079 0.02523 0.02602 -1.12638 D13 -1.10923 0.00000 0.00059 0.02509 0.02568 -1.08355 D14 3.12708 0.00013 0.00069 0.02780 0.02849 -3.12761 D15 1.01240 0.00005 0.00062 0.02523 0.02584 1.03825 D16 0.96415 0.00011 0.00045 0.02674 0.02719 0.99134 D17 -1.08272 0.00024 0.00055 0.02945 0.03000 -1.05272 D18 3.08578 0.00016 0.00048 0.02688 0.02736 3.11314 D19 2.97361 0.00003 -0.00014 0.01002 0.00988 2.98349 D20 0.93356 0.00007 -0.00005 0.00903 0.00898 0.94254 D21 -1.17015 0.00026 0.00007 0.01010 0.01017 -1.15999 D22 1.07126 0.00006 0.00042 0.02383 0.02425 1.09550 D23 -1.15196 0.00006 0.00061 0.02611 0.02672 -1.12524 D24 3.07807 0.00025 0.00032 0.02667 0.02699 3.10506 D25 -3.08926 0.00002 0.00052 0.02363 0.02415 -3.06511 D26 0.97071 0.00001 0.00071 0.02591 0.02662 0.99733 D27 -1.08245 0.00021 0.00042 0.02647 0.02690 -1.05556 D28 -1.04278 -0.00004 0.00040 0.02164 0.02204 -1.02073 D29 3.01719 -0.00004 0.00059 0.02393 0.02451 3.04171 D30 0.96403 0.00016 0.00030 0.02449 0.02479 0.98882 D31 1.14781 0.00008 0.00016 0.01087 0.01103 1.15884 D32 -0.94052 0.00005 0.00014 0.01023 0.01037 -0.93015 D33 -3.04940 0.00002 0.00015 0.00966 0.00981 -3.03959 D34 -1.07677 0.00012 0.00033 0.01316 0.01350 -1.06327 D35 3.11808 0.00009 0.00032 0.01252 0.01284 3.13092 D36 1.00920 0.00006 0.00033 0.01195 0.01228 1.02148 D37 -3.05450 0.00002 0.00042 0.01100 0.01143 -3.04307 D38 1.14036 -0.00001 0.00041 0.01036 0.01077 1.15113 D39 -0.96853 -0.00004 0.00042 0.00979 0.01021 -0.95832 D40 -1.28395 0.00001 0.00039 0.00451 0.00489 -1.27906 D41 0.79303 0.00002 0.00031 0.00511 0.00543 0.79846 D42 2.84381 0.00001 0.00022 0.00502 0.00524 2.84905 D43 -2.03707 0.00046 0.00131 0.10531 0.10662 -1.93045 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.112844 0.001800 NO RMS Displacement 0.034145 0.001200 NO Predicted change in Energy=-6.730909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.480001 1.833838 1.606443 2 6 0 1.273643 1.686984 0.875640 3 1 0 1.130600 2.401875 0.065796 4 1 0 2.224997 1.893222 1.362010 5 6 0 1.245320 0.266693 0.343097 6 1 0 1.386361 -0.442393 1.164904 7 6 0 -0.022104 -0.070599 -0.437624 8 1 0 0.088809 -1.064235 -0.872432 9 1 0 -0.124792 0.644050 -1.255171 10 6 0 -1.295050 -0.042975 0.392612 11 1 0 -1.488351 0.955128 0.785529 12 6 0 -1.361247 -1.081576 1.489961 13 1 0 -0.606941 -0.873836 2.247121 14 1 0 -1.177892 -2.078323 1.089447 15 1 0 -2.336744 -1.069726 1.972322 16 8 0 2.383932 0.178537 -0.506096 17 8 0 2.553953 -1.184103 -0.883472 18 1 0 3.358157 -1.407532 -0.406771 19 8 0 -2.424705 -0.333004 -0.487074 20 8 0 -2.706934 0.662793 -1.269367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088810 0.000000 3 H 1.766222 1.089669 0.000000 4 H 1.763033 1.088193 1.771046 0.000000 5 C 2.153532 1.517113 2.156168 2.154889 0.000000 6 H 2.489512 2.151888 3.059953 2.489429 1.094559 7 C 2.838521 2.548081 2.774038 3.484930 1.526320 8 H 3.833625 3.468255 3.738920 4.278152 2.141588 9 H 3.157563 2.753849 2.531978 3.732502 2.138706 10 C 2.854229 3.134368 3.459463 4.132714 2.559653 11 H 2.306608 2.858732 3.077336 3.873152 2.853532 12 C 3.450130 3.871041 4.513533 4.661216 3.150764 13 H 2.987208 3.460543 4.302036 4.057081 2.890845 14 H 4.280292 4.498142 5.142877 5.237090 3.453708 15 H 4.061847 4.673014 5.263966 5.473666 4.155908 16 O 3.290561 2.327519 2.615556 2.540713 1.423144 17 O 4.428196 3.602333 3.973196 3.823654 2.306903 18 H 4.779465 3.945352 4.438120 3.912494 2.798108 19 O 4.185133 4.428896 4.519450 5.476761 3.810236 20 O 4.449515 4.636272 4.419699 5.723813 4.286869 6 7 8 9 10 6 H 0.000000 7 C 2.165663 0.000000 8 H 2.494207 1.090263 0.000000 9 H 3.052982 1.090711 1.763619 0.000000 10 C 2.818853 1.520016 2.135035 2.134642 0.000000 11 H 3.218845 2.167510 3.051901 2.473968 1.089936 12 C 2.839642 2.555575 2.771979 3.470210 1.512365 13 H 2.308807 2.862705 3.201864 3.847401 2.145467 14 H 3.042591 2.774663 2.545953 3.744005 2.154518 15 H 3.860956 3.487643 3.738444 4.271589 2.152864 16 O 2.042778 2.419869 2.635579 2.659231 3.793633 17 O 2.471689 2.841609 2.468081 3.264349 4.212527 18 H 2.699932 3.635176 3.320140 4.130339 4.914607 19 O 4.155143 2.417394 2.645931 2.614232 1.460850 20 O 4.888985 2.904819 3.310040 2.582249 2.292095 11 12 13 14 15 11 H 0.000000 12 C 2.158829 0.000000 13 H 2.501649 1.088771 0.000000 14 H 3.064406 1.089742 1.765498 0.000000 15 H 2.495653 1.088305 1.762415 1.771913 0.000000 16 O 4.155233 4.427018 4.199168 4.508411 5.475902 17 O 4.868480 4.579573 4.459611 4.314940 5.664588 18 H 5.521991 5.096725 4.801039 4.823315 6.181108 19 O 2.038519 2.366426 3.327550 2.661973 2.568876 20 O 2.406866 3.530948 4.374573 3.926283 3.694213 16 17 18 19 20 16 O 0.000000 17 O 1.424117 0.000000 18 H 1.864027 0.961202 0.000000 19 O 4.835806 5.066412 5.882393 0.000000 20 O 5.170493 5.588995 6.466501 1.297401 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482540 2.444083 0.168492 2 6 0 1.277954 1.877798 -0.313323 3 1 0 1.144154 1.948735 -1.392417 4 1 0 2.228960 2.334606 -0.046719 5 6 0 1.240119 0.428505 0.133608 6 1 0 1.371916 0.369486 1.218600 7 6 0 -0.026809 -0.310738 -0.288372 8 1 0 0.077702 -1.363251 -0.023858 9 1 0 -0.120225 -0.244865 -1.373077 10 6 0 -1.302900 0.223936 0.341041 11 1 0 -1.489586 1.254694 0.039966 12 6 0 -1.382187 0.073541 1.843820 13 1 0 -0.629326 0.697925 2.322117 14 1 0 -1.205406 -0.960751 2.137972 15 1 0 -2.359537 0.381804 2.210111 16 8 0 2.381462 -0.165118 -0.474904 17 8 0 2.541798 -1.474700 0.061188 18 1 0 3.342158 -1.363169 0.581662 19 8 0 -2.431267 -0.538985 -0.186997 20 8 0 -2.702044 -0.228391 -1.417224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4007685 0.8188768 0.8074997 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 491.9390005886 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 = 491.9267860657 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973304 0.229516 0.000508 0.001399 Ang= 26.54 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) = -497.864632837 A.U. after 16 cycles NFock= 16 Conv=0.38D-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 -0.000217310 -0.000071366 0.000246303 2 6 -0.000106607 -0.000106460 -0.000161191 3 1 -0.000019929 0.000109866 -0.000103387 4 1 0.000224323 0.000006774 -0.000006008 5 6 -0.000746022 0.000341822 0.000287628 6 1 -0.000149295 -0.000150033 0.000278418 7 6 -0.000154111 -0.000075315 0.000108688 8 1 -0.000015629 -0.000104890 -0.000076580 9 1 0.000063653 0.000130471 -0.000109238 10 6 0.000234704 0.000511585 0.000175458 11 1 0.000108395 0.000209706 0.000055774 12 6 0.000035570 -0.000056200 -0.000236787 13 1 0.000197062 0.000189064 0.000175039 14 1 0.000025603 -0.000176379 -0.000025891 15 1 -0.000202906 -0.000007928 -0.000005877 16 8 0.000276751 0.000329232 -0.000254893 17 8 -0.000340471 -0.000210575 -0.000612238 18 1 0.000844812 -0.000414061 0.000305520 19 8 0.000077138 -0.001907938 0.000836715 20 8 -0.000135731 0.001452627 -0.000877454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907938 RMS 0.000425424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673708 RMS 0.000293233 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= -6.55D-05 DEPred=-6.73D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 7.9257D-01 4.9253D-01 Trust test= 9.74D-01 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00320 0.00390 0.00462 0.00598 Eigenvalues --- 0.00630 0.01200 0.03404 0.03774 0.04020 Eigenvalues --- 0.04829 0.04951 0.05178 0.05618 0.05633 Eigenvalues --- 0.05658 0.05735 0.07703 0.07940 0.08529 Eigenvalues --- 0.12374 0.15565 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16063 0.16604 0.16726 0.16936 Eigenvalues --- 0.19169 0.19588 0.22436 0.24514 0.26862 Eigenvalues --- 0.29011 0.29552 0.30020 0.33236 0.33914 Eigenvalues --- 0.34116 0.34174 0.34183 0.34214 0.34235 Eigenvalues --- 0.34272 0.34292 0.34319 0.34672 0.35718 Eigenvalues --- 0.37806 0.42678 0.52934 0.62791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34425738D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01649 -0.01649 Iteration 1 RMS(Cart)= 0.03226002 RMS(Int)= 0.00024996 Iteration 2 RMS(Cart)= 0.00040373 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00031 0.00001 0.00089 0.00090 2.05846 R2 2.05918 0.00015 0.00002 0.00061 0.00063 2.05981 R3 2.05639 0.00019 0.00002 0.00066 0.00068 2.05706 R4 2.86693 -0.00007 0.00002 -0.00005 -0.00003 2.86690 R5 2.06842 0.00029 0.00003 0.00130 0.00133 2.06975 R6 2.88433 -0.00024 0.00003 -0.00038 -0.00035 2.88398 R7 2.68935 0.00098 -0.00002 0.00165 0.00163 2.69098 R8 2.06030 0.00012 0.00002 0.00060 0.00062 2.06092 R9 2.06114 0.00016 0.00002 0.00062 0.00063 2.06178 R10 2.87241 -0.00023 0.00004 -0.00012 -0.00007 2.87234 R11 2.05968 0.00019 0.00003 0.00088 0.00090 2.06058 R12 2.85796 -0.00004 0.00003 0.00028 0.00031 2.85826 R13 2.76061 0.00016 -0.00004 -0.00079 -0.00083 2.75978 R14 2.05748 0.00029 0.00001 0.00086 0.00087 2.05835 R15 2.05931 0.00018 0.00002 0.00068 0.00070 2.06001 R16 2.05660 0.00018 0.00002 0.00062 0.00064 2.05723 R17 2.69119 0.00074 -0.00015 -0.00168 -0.00183 2.68936 R18 1.81641 0.00095 0.00003 0.00191 0.00194 1.81835 R19 2.45173 0.00167 -0.00003 0.00131 0.00128 2.45301 A1 1.89090 0.00006 0.00000 0.00064 0.00064 1.89154 A2 1.88777 0.00009 -0.00001 0.00023 0.00022 1.88799 A3 1.92652 -0.00013 -0.00001 -0.00071 -0.00072 1.92579 A4 1.89927 0.00000 -0.00002 -0.00037 -0.00039 1.89888 A5 1.92929 0.00006 0.00003 0.00079 0.00082 1.93011 A6 1.92905 -0.00008 0.00000 -0.00056 -0.00055 1.92850 A7 1.91827 -0.00001 0.00000 -0.00112 -0.00112 1.91715 A8 1.98442 -0.00012 0.00002 -0.00069 -0.00067 1.98376 A9 1.82607 0.00000 -0.00001 0.00017 0.00015 1.82622 A10 1.92611 -0.00001 -0.00003 -0.00110 -0.00113 1.92498 A11 1.88051 0.00006 0.00005 0.00257 0.00262 1.88313 A12 1.92352 0.00008 -0.00003 0.00045 0.00042 1.92394 A13 1.89749 0.00010 -0.00002 0.00010 0.00008 1.89757 A14 1.89314 0.00011 0.00000 -0.00006 -0.00006 1.89307 A15 1.99545 -0.00040 0.00005 -0.00088 -0.00083 1.99462 A16 1.88367 -0.00006 -0.00003 -0.00018 -0.00021 1.88346 A17 1.89609 0.00016 -0.00001 0.00063 0.00062 1.89671 A18 1.89511 0.00011 0.00001 0.00042 0.00043 1.89554 A19 1.94128 -0.00001 -0.00002 -0.00049 -0.00051 1.94078 A20 2.00478 -0.00001 -0.00001 -0.00076 -0.00077 2.00401 A21 1.89133 -0.00010 0.00001 -0.00061 -0.00060 1.89073 A22 1.93858 0.00001 -0.00002 -0.00007 -0.00009 1.93849 A23 1.83563 0.00010 0.00004 0.00232 0.00236 1.83799 A24 1.84081 0.00002 -0.00001 -0.00009 -0.00009 1.84071 A25 1.92116 -0.00017 -0.00002 -0.00121 -0.00122 1.91993 A26 1.93274 0.00011 0.00003 0.00117 0.00120 1.93394 A27 1.93195 -0.00008 0.00001 -0.00040 -0.00039 1.93155 A28 1.88972 0.00006 0.00000 0.00061 0.00061 1.89033 A29 1.88671 0.00010 -0.00001 0.00010 0.00008 1.88680 A30 1.90040 -0.00002 -0.00001 -0.00026 -0.00027 1.90013 A31 1.88905 0.00100 0.00001 0.00491 0.00492 1.89397 A32 1.76286 0.00043 0.00004 0.00445 0.00450 1.76735 A33 1.95943 -0.00077 0.00003 -0.00192 -0.00189 1.95754 D1 -1.04648 0.00011 0.00024 0.01447 0.01470 -1.03178 D2 1.12238 0.00001 0.00022 0.01164 0.01186 1.13424 D3 -3.06125 0.00004 0.00019 0.01191 0.01210 -3.04915 D4 -3.13819 0.00007 0.00022 0.01362 0.01384 -3.12434 D5 -0.96932 -0.00003 0.00021 0.01079 0.01100 -0.95832 D6 1.13023 0.00001 0.00017 0.01107 0.01124 1.14147 D7 1.04118 0.00009 0.00022 0.01393 0.01416 1.05533 D8 -3.07314 -0.00001 0.00021 0.01110 0.01131 -3.06183 D9 -0.97359 0.00002 0.00017 0.01138 0.01155 -0.96204 D10 3.03501 0.00009 0.00043 0.02758 0.02800 3.06301 D11 0.99094 0.00005 0.00047 0.02777 0.02825 1.01919 D12 -1.12638 0.00009 0.00043 0.02786 0.02829 -1.09809 D13 -1.08355 -0.00002 0.00042 0.02472 0.02515 -1.05840 D14 -3.12761 -0.00006 0.00047 0.02492 0.02539 -3.10222 D15 1.03825 -0.00001 0.00043 0.02501 0.02544 1.06368 D16 0.99134 0.00011 0.00045 0.02750 0.02795 1.01929 D17 -1.05272 0.00007 0.00049 0.02770 0.02819 -1.02453 D18 3.11314 0.00012 0.00045 0.02779 0.02824 3.14137 D19 2.98349 0.00003 0.00016 0.00214 0.00230 2.98580 D20 0.94254 0.00001 0.00015 0.00216 0.00231 0.94486 D21 -1.15999 -0.00007 0.00017 0.00166 0.00182 -1.15816 D22 1.09550 0.00003 0.00040 0.02111 0.02151 1.11701 D23 -1.12524 0.00003 0.00044 0.02227 0.02272 -1.10252 D24 3.10506 0.00008 0.00045 0.02328 0.02373 3.12879 D25 -3.06511 0.00000 0.00040 0.02110 0.02150 -3.04361 D26 0.99733 0.00000 0.00044 0.02227 0.02271 1.02004 D27 -1.05556 0.00005 0.00044 0.02328 0.02372 -1.03184 D28 -1.02073 0.00007 0.00036 0.02146 0.02183 -0.99891 D29 3.04171 0.00008 0.00040 0.02263 0.02303 3.06474 D30 0.98882 0.00013 0.00041 0.02364 0.02404 1.01286 D31 1.15884 0.00009 0.00018 0.01043 0.01061 1.16946 D32 -0.93015 0.00006 0.00017 0.00971 0.00988 -0.92027 D33 -3.03959 0.00006 0.00016 0.00953 0.00969 -3.02990 D34 -1.06327 0.00010 0.00022 0.01181 0.01203 -1.05124 D35 3.13092 0.00007 0.00021 0.01109 0.01130 -3.14097 D36 1.02148 0.00007 0.00020 0.01090 0.01111 1.03258 D37 -3.04307 -0.00003 0.00019 0.00917 0.00936 -3.03371 D38 1.15113 -0.00006 0.00018 0.00845 0.00863 1.15975 D39 -0.95832 -0.00006 0.00017 0.00827 0.00843 -0.94988 D40 -1.27906 -0.00002 0.00008 0.00098 0.00106 -1.27800 D41 0.79846 -0.00003 0.00009 0.00134 0.00143 0.79989 D42 2.84905 0.00003 0.00009 0.00227 0.00236 2.85141 D43 -1.93045 -0.00018 0.00176 -0.00189 -0.00013 -1.93058 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.116456 0.001800 NO RMS Displacement 0.032288 0.001200 NO Predicted change in Energy=-2.349052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.479113 1.786684 1.644561 2 6 0 1.265388 1.663210 0.900871 3 1 0 1.105071 2.392640 0.106930 4 1 0 2.220940 1.870028 1.379504 5 6 0 1.245589 0.253066 0.341686 6 1 0 1.390086 -0.470095 1.151478 7 6 0 -0.021147 -0.076954 -0.442888 8 1 0 0.083341 -1.073545 -0.873332 9 1 0 -0.114359 0.635240 -1.264152 10 6 0 -1.296623 -0.034740 0.382768 11 1 0 -1.493836 0.971940 0.752506 12 6 0 -1.361124 -1.048052 1.503830 13 1 0 -0.616085 -0.812211 2.262592 14 1 0 -1.162773 -2.052562 1.129723 15 1 0 -2.341489 -1.035769 1.976984 16 8 0 2.384080 0.188213 -0.511207 17 8 0 2.565964 -1.162678 -0.920300 18 1 0 3.373287 -1.394159 -0.450690 19 8 0 -2.421514 -0.351021 -0.493239 20 8 0 -2.702896 0.625582 -1.300750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089288 0.000000 3 H 1.767290 1.090005 0.000000 4 H 1.763849 1.088551 1.771364 0.000000 5 C 2.153359 1.517099 2.156997 2.154750 0.000000 6 H 2.483154 2.151591 3.060648 2.493690 1.095265 7 C 2.842684 2.547358 2.769398 3.484080 1.526136 8 H 3.831100 3.469129 3.744234 4.278928 2.141724 9 H 3.184124 2.765456 2.540735 3.737278 2.138745 10 C 2.839533 3.116948 3.425842 4.122484 2.558782 11 H 2.313460 2.848365 3.031415 3.872886 2.861818 12 C 3.382604 3.822704 4.457781 4.621886 3.136629 13 H 2.887157 3.394397 4.228513 4.002869 2.879327 14 H 4.207215 4.444693 5.094020 5.186388 3.425949 15 H 4.004066 4.631638 5.208634 5.442095 4.147580 16 O 3.291101 2.328315 2.622491 2.535726 1.424006 17 O 4.430824 3.604692 3.978656 3.821708 2.310915 18 H 4.783731 3.951894 4.449224 3.915665 2.805050 19 O 4.189703 4.426501 4.508290 5.476550 3.809155 20 O 4.488674 4.655221 4.427716 5.742523 4.292656 6 7 8 9 10 6 H 0.000000 7 C 2.165212 0.000000 8 H 2.484269 1.090592 0.000000 9 H 3.052932 1.091047 1.764021 0.000000 10 C 2.828225 1.519977 2.135697 2.135173 0.000000 11 H 3.248946 2.167478 3.052023 2.466421 1.090414 12 C 2.833257 2.555050 2.781731 3.471256 1.512528 13 H 2.318693 2.866038 3.223586 3.845096 2.145071 14 H 3.003625 2.771180 2.554115 3.748878 2.155798 15 H 3.863431 3.486989 3.742396 4.272861 2.152982 16 O 2.045951 2.420764 2.648880 2.647443 3.794269 17 O 2.480852 2.846026 2.484667 3.245748 4.229635 18 H 2.711812 3.641054 3.332442 4.116292 4.934647 19 O 4.153019 2.416486 2.634541 2.624877 1.460411 20 O 4.895552 2.901940 3.291327 2.588813 2.290820 11 12 13 14 15 11 H 0.000000 12 C 2.159275 0.000000 13 H 2.496798 1.089231 0.000000 14 H 3.065862 1.090110 1.766559 0.000000 15 H 2.499752 1.088641 1.763113 1.772312 0.000000 16 O 4.153243 4.428914 4.206637 4.504873 5.479071 17 O 4.882300 4.616445 4.514317 4.347178 5.700302 18 H 5.543915 5.133672 4.859593 4.848405 6.219381 19 O 2.040268 2.366128 3.326691 2.667147 2.564622 20 O 2.407831 3.530874 4.372577 3.930856 3.692458 16 17 18 19 20 16 O 0.000000 17 O 1.423146 0.000000 18 H 1.867109 0.962231 0.000000 19 O 4.835786 5.071105 5.888095 0.000000 20 O 5.166429 5.577051 6.459253 1.298077 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483242 2.373369 -0.591572 2 6 0 1.271877 1.680320 -0.881895 3 1 0 1.123681 1.409478 -1.927262 4 1 0 2.227210 2.192937 -0.784395 5 6 0 1.239329 0.445505 -0.001122 6 1 0 1.371695 0.733093 1.047390 7 6 0 -0.026971 -0.390411 -0.164887 8 1 0 0.068677 -1.292906 0.439883 9 1 0 -0.108120 -0.693672 -1.209794 10 6 0 -1.306088 0.328242 0.232263 11 1 0 -1.494033 1.185380 -0.415035 12 6 0 -1.387497 0.720219 1.690848 13 1 0 -0.643766 1.484254 1.913423 14 1 0 -1.198367 -0.139412 2.333967 15 1 0 -2.370061 1.126023 1.925437 16 8 0 2.381358 -0.308073 -0.395686 17 8 0 2.550369 -1.385009 0.519186 18 1 0 3.352682 -1.117534 0.978139 19 8 0 -2.429935 -0.577267 0.009059 20 8 0 -2.696385 -0.725185 -1.252737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013591 0.8228294 0.8031620 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 491.9642157809 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 = 491.9519419023 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985597 0.169107 0.000281 -0.000856 Ang= 19.47 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) = -497.864659422 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 0.000010775 -0.000065514 0.000055617 2 6 0.000091025 0.000116797 -0.000142626 3 1 -0.000010119 -0.000014049 0.000054041 4 1 -0.000014986 -0.000029128 -0.000064076 5 6 -0.000503948 -0.000194292 0.000241896 6 1 0.000055117 0.000029154 -0.000184773 7 6 0.000027348 -0.000065516 -0.000137489 8 1 -0.000099511 0.000045080 -0.000031179 9 1 0.000092766 -0.000053556 0.000051172 10 6 0.000337372 0.000105032 0.000336301 11 1 0.000008984 -0.000132463 -0.000147008 12 6 0.000051929 -0.000066192 0.000031390 13 1 -0.000002549 0.000037073 0.000037457 14 1 0.000005755 0.000068414 0.000036325 15 1 0.000008849 0.000001536 -0.000072993 16 8 0.000489104 0.001035902 0.000313777 17 8 -0.000311087 -0.001057801 -0.000262246 18 1 -0.000037241 0.000277321 0.000048810 19 8 0.000038995 -0.001024066 0.000565774 20 8 -0.000238578 0.000986271 -0.000730171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057801 RMS 0.000329290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248283 RMS 0.000191560 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= -2.66D-05 DEPred=-2.35D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.2833D-01 3.5239D-01 Trust test= 1.13D+00 RLast= 1.17D-01 DXMaxT set to 4.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00129 0.00312 0.00390 0.00460 0.00589 Eigenvalues --- 0.00633 0.01202 0.03408 0.03794 0.04127 Eigenvalues --- 0.04841 0.04955 0.05434 0.05615 0.05639 Eigenvalues --- 0.05660 0.05739 0.07685 0.07922 0.08526 Eigenvalues --- 0.12407 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16035 0.16122 0.16627 0.16916 0.17150 Eigenvalues --- 0.19163 0.19616 0.22411 0.25988 0.28961 Eigenvalues --- 0.29496 0.29952 0.30308 0.32740 0.33924 Eigenvalues --- 0.34119 0.34171 0.34184 0.34214 0.34224 Eigenvalues --- 0.34242 0.34274 0.34338 0.34996 0.37792 Eigenvalues --- 0.38044 0.43957 0.53803 0.60182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.91913245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12113 -0.10173 -0.01940 Iteration 1 RMS(Cart)= 0.01634560 RMS(Int)= 0.00007796 Iteration 2 RMS(Cart)= 0.00011097 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00002 0.00012 0.00023 0.00035 2.05881 R2 2.05981 -0.00005 0.00010 0.00001 0.00011 2.05992 R3 2.05706 -0.00005 0.00010 0.00002 0.00012 2.05719 R4 2.86690 -0.00003 0.00002 0.00014 0.00016 2.86706 R5 2.06975 -0.00015 0.00020 -0.00019 0.00001 2.06977 R6 2.88398 -0.00014 0.00000 -0.00022 -0.00023 2.88375 R7 2.69098 0.00004 0.00017 0.00039 0.00056 2.69155 R8 2.06092 -0.00004 0.00010 0.00003 0.00014 2.06106 R9 2.06178 -0.00008 0.00010 -0.00010 0.00000 2.06178 R10 2.87234 -0.00015 0.00004 -0.00020 -0.00015 2.87219 R11 2.06058 -0.00017 0.00014 -0.00033 -0.00019 2.06040 R12 2.85826 -0.00001 0.00007 0.00026 0.00033 2.85860 R13 2.75978 0.00026 -0.00015 0.00071 0.00056 2.76034 R14 2.05835 0.00003 0.00012 0.00025 0.00037 2.05872 R15 2.06001 -0.00007 0.00011 -0.00006 0.00005 2.06006 R16 2.05723 -0.00004 0.00010 0.00004 0.00013 2.05737 R17 2.68936 0.00076 -0.00040 0.00178 0.00138 2.69074 R18 1.81835 -0.00007 0.00027 0.00022 0.00049 1.81884 R19 2.45301 0.00125 0.00012 0.00220 0.00232 2.45533 A1 1.89154 0.00003 0.00008 0.00039 0.00047 1.89201 A2 1.88799 0.00004 0.00002 -0.00004 -0.00003 1.88796 A3 1.92579 -0.00007 -0.00010 -0.00043 -0.00053 1.92527 A4 1.89888 0.00000 -0.00007 -0.00009 -0.00016 1.89873 A5 1.93011 0.00006 0.00013 0.00065 0.00078 1.93089 A6 1.92850 -0.00006 -0.00006 -0.00047 -0.00053 1.92797 A7 1.91715 0.00002 -0.00014 0.00060 0.00047 1.91762 A8 1.98376 0.00013 -0.00005 0.00108 0.00103 1.98478 A9 1.82622 -0.00006 0.00000 -0.00025 -0.00024 1.82598 A10 1.92498 -0.00005 -0.00017 -0.00024 -0.00041 1.92457 A11 1.88313 -0.00003 0.00038 -0.00116 -0.00078 1.88235 A12 1.92394 -0.00002 0.00001 -0.00015 -0.00014 1.92380 A13 1.89757 0.00012 -0.00002 0.00074 0.00073 1.89829 A14 1.89307 0.00001 -0.00001 -0.00025 -0.00026 1.89281 A15 1.99462 -0.00020 -0.00004 -0.00069 -0.00073 1.99389 A16 1.88346 -0.00005 -0.00006 -0.00031 -0.00036 1.88309 A17 1.89671 0.00000 0.00006 -0.00029 -0.00023 1.89648 A18 1.89554 0.00012 0.00006 0.00080 0.00086 1.89640 A19 1.94078 0.00000 -0.00008 -0.00029 -0.00037 1.94040 A20 2.00401 0.00002 -0.00010 0.00032 0.00022 2.00423 A21 1.89073 -0.00006 -0.00006 -0.00024 -0.00030 1.89044 A22 1.93849 0.00000 -0.00003 0.00005 0.00003 1.93852 A23 1.83799 -0.00004 0.00033 -0.00062 -0.00029 1.83770 A24 1.84071 0.00008 -0.00002 0.00073 0.00071 1.84143 A25 1.91993 0.00000 -0.00017 0.00000 -0.00017 1.91976 A26 1.93394 0.00003 0.00018 0.00037 0.00055 1.93449 A27 1.93155 -0.00007 -0.00004 -0.00051 -0.00055 1.93100 A28 1.89033 0.00000 0.00008 0.00022 0.00030 1.89063 A29 1.88680 0.00003 0.00000 0.00004 0.00003 1.88683 A30 1.90013 0.00001 -0.00005 -0.00010 -0.00015 1.89998 A31 1.89397 -0.00083 0.00061 -0.00218 -0.00157 1.89240 A32 1.76735 -0.00050 0.00059 -0.00196 -0.00136 1.76599 A33 1.95754 -0.00017 -0.00020 -0.00040 -0.00059 1.95695 D1 -1.03178 0.00001 0.00206 0.00834 0.01040 -1.02138 D2 1.13424 0.00006 0.00170 0.00928 0.01098 1.14522 D3 -3.04915 0.00007 0.00169 0.00953 0.01122 -3.03793 D4 -3.12434 -0.00002 0.00194 0.00771 0.00965 -3.11469 D5 -0.95832 0.00003 0.00158 0.00865 0.01023 -0.94809 D6 1.14147 0.00004 0.00157 0.00891 0.01047 1.15194 D7 1.05533 -0.00002 0.00198 0.00771 0.00969 1.06502 D8 -3.06183 0.00003 0.00161 0.00865 0.01026 -3.05157 D9 -0.96204 0.00004 0.00160 0.00890 0.01051 -0.95153 D10 3.06301 0.00000 0.00389 0.00742 0.01132 3.07432 D11 1.01919 -0.00002 0.00398 0.00752 0.01150 1.03069 D12 -1.09809 -0.00005 0.00393 0.00713 0.01107 -1.08703 D13 -1.05840 0.00009 0.00354 0.00883 0.01237 -1.04603 D14 -3.10222 0.00007 0.00363 0.00892 0.01255 -3.08967 D15 1.06368 0.00004 0.00358 0.00854 0.01212 1.07581 D16 1.01929 0.00000 0.00391 0.00715 0.01106 1.03035 D17 -1.02453 -0.00001 0.00400 0.00724 0.01124 -1.01329 D18 3.14137 -0.00004 0.00395 0.00686 0.01081 -3.13100 D19 2.98580 0.00002 0.00047 0.00491 0.00538 2.99117 D20 0.94486 0.00004 0.00045 0.00487 0.00532 0.95018 D21 -1.15816 0.00012 0.00042 0.00596 0.00638 -1.15178 D22 1.11701 0.00003 0.00308 0.01056 0.01364 1.13065 D23 -1.10252 0.00002 0.00327 0.01047 0.01374 -1.08878 D24 3.12879 -0.00005 0.00340 0.00951 0.01291 -3.14149 D25 -3.04361 0.00006 0.00307 0.01084 0.01391 -3.02970 D26 1.02004 0.00005 0.00327 0.01075 0.01402 1.03405 D27 -1.03184 -0.00002 0.00339 0.00979 0.01318 -1.01866 D28 -0.99891 0.00007 0.00307 0.01076 0.01383 -0.98508 D29 3.06474 0.00006 0.00327 0.01067 0.01393 3.07868 D30 1.01286 -0.00001 0.00339 0.00971 0.01310 1.02596 D31 1.16946 0.00004 0.00150 0.00645 0.00795 1.17741 D32 -0.92027 0.00002 0.00140 0.00594 0.00734 -0.91293 D33 -3.02990 0.00003 0.00136 0.00617 0.00753 -3.02237 D34 -1.05124 0.00003 0.00172 0.00654 0.00826 -1.04298 D35 -3.14097 0.00001 0.00162 0.00603 0.00764 -3.13332 D36 1.03258 0.00002 0.00158 0.00626 0.00784 1.04042 D37 -3.03371 0.00003 0.00136 0.00684 0.00820 -3.02551 D38 1.15975 0.00001 0.00125 0.00633 0.00759 1.16734 D39 -0.94988 0.00002 0.00122 0.00656 0.00778 -0.94210 D40 -1.27800 0.00001 0.00022 -0.00234 -0.00212 -1.28012 D41 0.79989 -0.00004 0.00028 -0.00313 -0.00285 0.79703 D42 2.85141 -0.00003 0.00039 -0.00302 -0.00263 2.84878 D43 -1.93058 -0.00005 0.00205 -0.00698 -0.00492 -1.93550 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.063375 0.001800 NO RMS Displacement 0.016352 0.001200 NO Predicted change in Energy=-8.585518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482957 1.764403 1.666660 2 6 0 1.262801 1.652889 0.914091 3 1 0 1.091163 2.389271 0.128900 4 1 0 2.221828 1.860209 1.385654 5 6 0 1.245654 0.247726 0.342187 6 1 0 1.391776 -0.482801 1.145058 7 6 0 -0.019634 -0.078869 -0.445914 8 1 0 0.082267 -1.076145 -0.875574 9 1 0 -0.107726 0.632952 -1.268068 10 6 0 -1.296784 -0.031956 0.376745 11 1 0 -1.498525 0.978349 0.733638 12 6 0 -1.359477 -1.031745 1.510221 13 1 0 -0.622260 -0.778674 2.271352 14 1 0 -1.149046 -2.039180 1.150788 15 1 0 -2.343495 -1.022616 1.975969 16 8 0 2.384988 0.192788 -0.510774 17 8 0 2.563694 -1.154033 -0.936876 18 1 0 3.372941 -1.390857 -0.472742 19 8 0 -2.418738 -0.362681 -0.498186 20 8 0 -2.703372 0.605789 -1.316256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089474 0.000000 3 H 1.767790 1.090065 0.000000 4 H 1.764034 1.088617 1.771367 0.000000 5 C 2.153194 1.517185 2.157678 2.154493 0.000000 6 H 2.479505 2.152011 3.061330 2.497312 1.095273 7 C 2.848371 2.548183 2.766947 3.484081 1.526015 8 H 3.833043 3.470474 3.746458 4.279375 2.142206 9 H 3.200269 2.771360 2.544310 3.738345 2.138448 10 C 2.838708 3.111096 3.409700 4.120536 2.558009 11 H 2.326947 2.848243 3.010464 3.878638 2.866629 12 C 3.352235 3.799865 4.429112 4.604852 3.128588 13 H 2.838027 3.362754 4.190679 3.979573 2.874766 14 H 4.170947 4.416379 5.066949 5.159767 3.408573 15 H 3.981454 4.614248 5.181651 5.431512 4.143067 16 O 3.290732 2.328399 2.628251 2.530485 1.424304 17 O 4.430027 3.605165 3.982365 3.820559 2.310446 18 H 4.783797 3.954793 4.456215 3.917668 2.806138 19 O 4.198914 4.428406 4.503985 5.479503 3.808753 20 O 4.515846 4.669196 4.434837 5.755996 4.298075 6 7 8 9 10 6 H 0.000000 7 C 2.164816 0.000000 8 H 2.479883 1.090665 0.000000 9 H 3.052308 1.091049 1.763849 0.000000 10 C 2.832299 1.519895 2.135513 2.135737 0.000000 11 H 3.264669 2.167065 3.051132 2.461798 1.090315 12 C 2.829147 2.555311 2.787941 3.472318 1.512706 13 H 2.326461 2.869916 3.238517 3.845118 2.145252 14 H 2.979618 2.769088 2.559240 3.751734 2.156367 15 H 3.864461 3.486618 3.744126 4.273564 2.152796 16 O 2.045647 2.420788 2.654392 2.642132 3.793896 17 O 2.481611 2.840881 2.483406 3.231020 4.229415 18 H 2.714196 3.637526 3.330144 4.104070 4.937061 19 O 4.151469 2.416399 2.628018 2.631498 1.460707 20 O 4.900339 2.903223 3.283730 2.596236 2.291607 11 12 13 14 15 11 H 0.000000 12 C 2.159374 0.000000 13 H 2.493899 1.089428 0.000000 14 H 3.066208 1.090137 1.766930 0.000000 15 H 2.502244 1.088713 1.763351 1.772296 0.000000 16 O 4.152992 4.427745 4.210405 4.497985 5.479019 17 O 4.882550 4.625420 4.536952 4.350433 5.708103 18 H 5.549745 5.143626 4.885331 4.848148 6.229721 19 O 2.040231 2.367146 3.327270 2.672430 2.561761 20 O 2.406766 3.532215 4.372493 3.936762 3.690524 16 17 18 19 20 16 O 0.000000 17 O 1.423877 0.000000 18 H 1.866930 0.962490 0.000000 19 O 4.835752 5.063924 5.882291 0.000000 20 O 5.168248 5.566227 6.451332 1.299303 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.491775 2.336145 -0.728451 2 6 0 1.273274 1.620770 -0.982323 3 1 0 1.114700 1.287400 -2.007974 4 1 0 2.232938 2.131390 -0.924016 5 6 0 1.240034 0.443188 -0.026266 6 1 0 1.373095 0.794939 1.002417 7 6 0 -0.026088 -0.401498 -0.136552 8 1 0 0.064480 -1.258386 0.532096 9 1 0 -0.101291 -0.779309 -1.157332 10 6 0 -1.305995 0.345523 0.200908 11 1 0 -1.495913 1.145160 -0.515541 12 6 0 -1.386683 0.858011 1.621866 13 1 0 -0.649437 1.645051 1.776428 14 1 0 -1.188027 0.057506 2.334695 15 1 0 -2.372467 1.273231 1.824646 16 8 0 2.382161 -0.333896 -0.373151 17 8 0 2.544903 -1.356109 0.604612 18 1 0 3.348977 -1.065383 1.046574 19 8 0 -2.428482 -0.577636 0.054399 20 8 0 -2.696841 -0.827822 -1.192028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3995664 0.8258082 0.8012584 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 491.9857309006 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 = 491.9734271114 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 0.035936 0.000054 0.000244 Ang= 4.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864669465 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 0.000056281 -0.000025228 -0.000031811 2 6 -0.000042977 0.000059356 -0.000087323 3 1 -0.000005447 -0.000060594 0.000070968 4 1 -0.000068912 -0.000044387 -0.000044722 5 6 -0.000137319 -0.000202940 0.000078006 6 1 -0.000004137 0.000096415 -0.000105672 7 6 0.000006939 -0.000037956 -0.000122596 8 1 -0.000057563 0.000114114 0.000041384 9 1 0.000020419 -0.000057570 0.000052132 10 6 0.000154734 0.000099327 0.000183054 11 1 0.000030692 -0.000089973 -0.000055545 12 6 0.000015796 -0.000023857 -0.000002935 13 1 -0.000078751 -0.000017012 -0.000062798 14 1 -0.000005423 0.000074474 0.000038371 15 1 0.000068249 0.000011353 -0.000063664 16 8 0.000226859 0.000639856 0.000241640 17 8 0.000116534 -0.000730694 -0.000010062 18 1 -0.000270202 0.000240981 -0.000127099 19 8 -0.000052243 -0.000168201 0.000027531 20 8 0.000026469 0.000122534 -0.000018861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730694 RMS 0.000159762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486120 RMS 0.000097864 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= -1.00D-05 DEPred=-8.59D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 8.2833D-01 2.0234D-01 Trust test= 1.17D+00 RLast= 6.74D-02 DXMaxT set to 4.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00327 0.00392 0.00458 0.00545 Eigenvalues --- 0.00629 0.01208 0.03413 0.03794 0.04128 Eigenvalues --- 0.04837 0.04960 0.05517 0.05615 0.05645 Eigenvalues --- 0.05655 0.05739 0.07720 0.07916 0.08527 Eigenvalues --- 0.12379 0.15921 0.15978 0.16000 0.16001 Eigenvalues --- 0.16010 0.16140 0.16423 0.16823 0.17022 Eigenvalues --- 0.19205 0.19955 0.21987 0.25228 0.27644 Eigenvalues --- 0.28960 0.29592 0.29971 0.32870 0.33928 Eigenvalues --- 0.34124 0.34182 0.34190 0.34217 0.34241 Eigenvalues --- 0.34274 0.34290 0.34345 0.35152 0.37381 Eigenvalues --- 0.37919 0.43856 0.55976 0.62279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.81088288D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27143 -0.41116 0.01258 0.12716 Iteration 1 RMS(Cart)= 0.00446978 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 -0.00007 -0.00012 -0.00002 -0.00014 2.05866 R2 2.05992 -0.00009 -0.00022 -0.00002 -0.00023 2.05969 R3 2.05719 -0.00009 -0.00019 -0.00002 -0.00021 2.05698 R4 2.86706 -0.00010 -0.00010 -0.00012 -0.00022 2.86685 R5 2.06977 -0.00014 -0.00045 -0.00001 -0.00046 2.06930 R6 2.88375 -0.00012 -0.00026 -0.00003 -0.00028 2.88347 R7 2.69155 -0.00001 0.00009 0.00010 0.00019 2.69174 R8 2.06106 -0.00013 -0.00023 -0.00014 -0.00037 2.06069 R9 2.06178 -0.00008 -0.00023 0.00004 -0.00019 2.06160 R10 2.87219 -0.00011 -0.00037 0.00014 -0.00022 2.87196 R11 2.06040 -0.00011 -0.00039 0.00008 -0.00031 2.06009 R12 2.85860 -0.00010 -0.00018 -0.00004 -0.00022 2.85838 R13 2.76034 0.00002 0.00058 -0.00015 0.00044 2.76077 R14 2.05872 -0.00010 -0.00012 -0.00015 -0.00027 2.05845 R15 2.06006 -0.00008 -0.00024 0.00004 -0.00020 2.05986 R16 2.05737 -0.00009 -0.00018 -0.00003 -0.00021 2.05716 R17 2.69074 0.00049 0.00179 0.00048 0.00227 2.69301 R18 1.81884 -0.00035 -0.00038 -0.00025 -0.00063 1.81821 R19 2.45533 0.00010 0.00071 -0.00020 0.00051 2.45583 A1 1.89201 0.00000 0.00002 0.00003 0.00005 1.89206 A2 1.88796 0.00002 0.00003 -0.00006 -0.00004 1.88793 A3 1.92527 -0.00002 0.00003 -0.00013 -0.00010 1.92517 A4 1.89873 0.00002 0.00013 0.00007 0.00020 1.89893 A5 1.93089 0.00002 -0.00011 0.00031 0.00020 1.93109 A6 1.92797 -0.00004 -0.00009 -0.00023 -0.00032 1.92764 A7 1.91762 0.00005 0.00029 -0.00012 0.00017 1.91779 A8 1.98478 -0.00012 0.00018 -0.00092 -0.00073 1.98405 A9 1.82598 -0.00001 0.00002 -0.00023 -0.00021 1.82577 A10 1.92457 0.00003 0.00025 0.00011 0.00036 1.92493 A11 1.88235 -0.00004 -0.00096 0.00066 -0.00029 1.88206 A12 1.92380 0.00010 0.00014 0.00056 0.00070 1.92450 A13 1.89829 0.00011 0.00034 0.00057 0.00092 1.89921 A14 1.89281 0.00004 -0.00003 -0.00001 -0.00005 1.89276 A15 1.99389 -0.00022 -0.00047 -0.00070 -0.00117 1.99272 A16 1.88309 -0.00004 0.00014 -0.00006 0.00008 1.88318 A17 1.89648 0.00003 -0.00005 0.00010 0.00005 1.89653 A18 1.89640 0.00008 0.00010 0.00013 0.00023 1.89663 A19 1.94040 -0.00001 0.00009 -0.00010 -0.00001 1.94039 A20 2.00423 0.00003 0.00022 0.00016 0.00038 2.00462 A21 1.89044 -0.00001 -0.00009 -0.00008 -0.00017 1.89027 A22 1.93852 0.00001 0.00014 0.00014 0.00028 1.93879 A23 1.83770 0.00000 -0.00071 0.00029 -0.00041 1.83728 A24 1.84143 -0.00001 0.00026 -0.00043 -0.00017 1.84126 A25 1.91976 0.00001 0.00025 -0.00011 0.00014 1.91991 A26 1.93449 0.00002 -0.00024 0.00044 0.00020 1.93469 A27 1.93100 -0.00005 -0.00015 -0.00022 -0.00037 1.93063 A28 1.89063 -0.00001 -0.00002 0.00002 0.00000 1.89062 A29 1.88683 0.00001 0.00009 -0.00008 0.00001 1.88684 A30 1.89998 0.00001 0.00009 -0.00007 0.00002 1.90000 A31 1.89240 -0.00038 -0.00120 -0.00077 -0.00198 1.89043 A32 1.76599 -0.00029 -0.00133 -0.00110 -0.00242 1.76356 A33 1.95695 -0.00020 -0.00012 -0.00077 -0.00088 1.95607 D1 -1.02138 0.00001 -0.00106 0.00303 0.00197 -1.01941 D2 1.14522 -0.00001 -0.00038 0.00242 0.00204 1.14725 D3 -3.03793 0.00004 -0.00010 0.00244 0.00234 -3.03559 D4 -3.11469 0.00000 -0.00103 0.00287 0.00184 -3.11285 D5 -0.94809 -0.00001 -0.00035 0.00225 0.00190 -0.94619 D6 1.15194 0.00003 -0.00007 0.00228 0.00221 1.15415 D7 1.06502 0.00000 -0.00107 0.00272 0.00166 1.06668 D8 -3.05157 -0.00002 -0.00038 0.00211 0.00172 -3.04984 D9 -0.95153 0.00003 -0.00010 0.00213 0.00203 -0.94950 D10 3.07432 0.00002 -0.00413 0.00298 -0.00115 3.07318 D11 1.03069 -0.00002 -0.00447 0.00275 -0.00172 1.02897 D12 -1.08703 -0.00001 -0.00426 0.00306 -0.00120 -1.08822 D13 -1.04603 0.00001 -0.00342 0.00224 -0.00119 -1.04722 D14 -3.08967 -0.00003 -0.00376 0.00200 -0.00176 -3.09143 D15 1.07581 -0.00002 -0.00355 0.00232 -0.00124 1.07457 D16 1.03035 0.00004 -0.00436 0.00348 -0.00088 1.02947 D17 -1.01329 0.00000 -0.00470 0.00324 -0.00146 -1.01475 D18 -3.13100 0.00001 -0.00449 0.00355 -0.00093 -3.13193 D19 2.99117 0.00005 -0.00012 0.00083 0.00071 2.99189 D20 0.95018 0.00002 -0.00002 0.00078 0.00076 0.95094 D21 -1.15178 -0.00004 0.00018 -0.00010 0.00009 -1.15169 D22 1.13065 -0.00002 -0.00239 -0.00208 -0.00447 1.12618 D23 -1.08878 -0.00003 -0.00284 -0.00232 -0.00516 -1.09394 D24 -3.14149 -0.00004 -0.00324 -0.00183 -0.00507 3.13662 D25 -3.02970 0.00001 -0.00230 -0.00174 -0.00404 -3.03375 D26 1.03405 -0.00001 -0.00275 -0.00198 -0.00473 1.02932 D27 -1.01866 -0.00002 -0.00316 -0.00149 -0.00465 -1.02330 D28 -0.98508 0.00002 -0.00210 -0.00169 -0.00379 -0.98887 D29 3.07868 0.00000 -0.00255 -0.00193 -0.00448 3.07419 D30 1.02596 0.00000 -0.00296 -0.00144 -0.00439 1.02157 D31 1.17741 0.00002 -0.00073 0.00248 0.00175 1.17915 D32 -0.91293 0.00001 -0.00071 0.00224 0.00153 -0.91140 D33 -3.02237 0.00001 -0.00056 0.00217 0.00162 -3.02075 D34 -1.04298 0.00001 -0.00116 0.00236 0.00120 -1.04178 D35 -3.13332 0.00000 -0.00114 0.00212 0.00099 -3.13234 D36 1.04042 0.00000 -0.00099 0.00206 0.00107 1.04150 D37 -3.02551 0.00002 -0.00054 0.00218 0.00165 -3.02386 D38 1.16734 0.00000 -0.00052 0.00194 0.00143 1.16877 D39 -0.94210 0.00001 -0.00036 0.00188 0.00152 -0.94059 D40 -1.28012 0.00000 -0.00135 -0.00133 -0.00267 -1.28279 D41 0.79703 -0.00002 -0.00166 -0.00132 -0.00299 0.79405 D42 2.84878 -0.00002 -0.00171 -0.00123 -0.00294 2.84584 D43 -1.93550 -0.00005 -0.01488 -0.00042 -0.01530 -1.95080 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.018032 0.001800 NO RMS Displacement 0.004466 0.001200 NO Predicted change in Energy=-2.320809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482258 1.767099 1.663707 2 6 0 1.261497 1.654605 0.910767 3 1 0 1.088354 2.388700 0.123938 4 1 0 2.220616 1.863967 1.380984 5 6 0 1.245568 0.247961 0.342785 6 1 0 1.391322 -0.480241 1.147497 7 6 0 -0.019098 -0.080374 -0.445301 8 1 0 0.082532 -1.077984 -0.873754 9 1 0 -0.107422 0.630495 -1.268121 10 6 0 -1.295576 -0.032448 0.378125 11 1 0 -1.494857 0.977375 0.737261 12 6 0 -1.360739 -1.034910 1.508943 13 1 0 -0.623947 -0.785013 2.271327 14 1 0 -1.151765 -2.041765 1.147359 15 1 0 -2.345121 -1.025101 1.973645 16 8 0 2.386107 0.191370 -0.508626 17 8 0 2.563408 -1.158221 -0.930550 18 1 0 3.379396 -1.387943 -0.475426 19 8 0 -2.418863 -0.358084 -0.497390 20 8 0 -2.702659 0.615331 -1.310293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089397 0.000000 3 H 1.767662 1.089943 0.000000 4 H 1.763860 1.088506 1.771306 0.000000 5 C 2.152965 1.517071 2.157631 2.154078 0.000000 6 H 2.478590 2.151851 3.061093 2.497510 1.095028 7 C 2.848233 2.547351 2.765287 3.483116 1.525865 8 H 3.833143 3.470089 3.744993 4.279057 2.142604 9 H 3.199251 2.769530 2.541455 3.736171 2.138208 10 C 2.837567 3.109418 3.407300 4.118947 2.556813 11 H 2.321842 2.843630 3.006823 3.873649 2.863143 12 C 3.357357 3.803607 4.431411 4.609334 3.130259 13 H 2.847133 3.370127 4.197107 3.987649 2.877742 14 H 4.176612 4.420742 5.068979 5.165489 3.411362 15 H 3.985789 4.617166 5.183070 5.435431 4.144085 16 O 3.290379 2.328193 2.629174 2.528952 1.424405 17 O 4.429317 3.605192 3.983513 3.820251 2.309855 18 H 4.787858 3.957793 4.457706 3.919687 2.810493 19 O 4.195622 4.424802 4.497938 5.476364 3.808050 20 O 4.507210 4.661301 4.424210 5.748104 4.296059 6 7 8 9 10 6 H 0.000000 7 C 2.164760 0.000000 8 H 2.481066 1.090471 0.000000 9 H 3.052079 1.090949 1.763664 0.000000 10 C 2.830526 1.519777 2.135306 2.135727 0.000000 11 H 3.259290 2.166829 3.050906 2.463099 1.090153 12 C 2.830573 2.555427 2.786060 3.472242 1.512590 13 H 2.327485 2.870962 3.236739 3.846837 2.145147 14 H 2.984233 2.768853 2.556806 3.750489 2.156330 15 H 3.865282 3.486286 3.742189 4.272862 2.152345 16 O 2.045337 2.421335 2.655379 2.643359 3.793575 17 O 2.480266 2.840169 2.482823 3.232150 4.227500 18 H 2.722175 3.641484 3.335274 4.106136 4.941789 19 O 4.151878 2.416342 2.629997 2.629463 1.460937 20 O 4.899153 2.904086 3.288643 2.595624 2.291343 11 12 13 14 15 11 H 0.000000 12 C 2.159346 0.000000 13 H 2.493563 1.089284 0.000000 14 H 3.066121 1.090032 1.766726 0.000000 15 H 2.502300 1.088601 1.763150 1.772133 0.000000 16 O 4.151134 4.428679 4.212112 4.499523 5.479598 17 O 4.879741 4.622257 4.533269 4.347512 5.704886 18 H 5.551907 5.150847 4.892333 4.857194 6.236962 19 O 2.040000 2.367086 3.327129 2.673110 2.560540 20 O 2.404649 3.531591 4.371500 3.937700 3.688238 16 17 18 19 20 16 O 0.000000 17 O 1.425079 0.000000 18 H 1.866000 0.962157 0.000000 19 O 4.836296 5.064669 5.889049 0.000000 20 O 5.168941 5.569664 6.457670 1.299572 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.487792 2.346515 -0.691518 2 6 0 1.269090 1.635748 -0.958294 3 1 0 1.108081 1.317870 -1.988345 4 1 0 2.228428 2.146094 -0.894548 5 6 0 1.239390 0.444055 -0.019950 6 1 0 1.373001 0.780431 1.013532 7 6 0 -0.025408 -0.400706 -0.142129 8 1 0 0.066563 -1.268322 0.512019 9 1 0 -0.101711 -0.761513 -1.168856 10 6 0 -1.304978 0.340067 0.209550 11 1 0 -1.494134 1.153770 -0.490837 12 6 0 -1.386942 0.823604 1.640424 13 1 0 -0.650772 1.608057 1.811384 14 1 0 -1.188047 0.009233 2.337139 15 1 0 -2.373249 1.233579 1.850593 16 8 0 2.383058 -0.325062 -0.379692 17 8 0 2.546572 -1.362004 0.584085 18 1 0 3.357752 -1.082621 1.019605 19 8 0 -2.427978 -0.579490 0.043343 20 8 0 -2.696730 -0.800907 -1.208708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009723 0.8251066 0.8020573 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 491.9929721463 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 = 491.9806751441 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009008 -0.000160 -0.000316 Ang= -1.03 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) = -497.864672465 A.U. after 15 cycles NFock= 15 Conv=0.18D-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 0.000041374 0.000000510 0.000004556 2 6 -0.000023308 0.000043319 -0.000004814 3 1 -0.000007386 -0.000008199 0.000017706 4 1 -0.000010917 -0.000001269 -0.000003088 5 6 0.000046696 -0.000027692 -0.000015885 6 1 -0.000003992 0.000006219 -0.000022883 7 6 0.000018124 -0.000020183 -0.000033693 8 1 -0.000009664 0.000004375 0.000005602 9 1 -0.000007449 -0.000000628 0.000016742 10 6 -0.000027693 -0.000019060 0.000022792 11 1 -0.000000808 -0.000030444 -0.000009844 12 6 0.000034366 -0.000002458 -0.000010798 13 1 0.000002112 0.000005889 -0.000001759 14 1 0.000007266 0.000022200 0.000005929 15 1 0.000007534 0.000006477 -0.000011882 16 8 -0.000074787 0.000051444 0.000085528 17 8 0.000054909 -0.000081961 0.000010802 18 1 -0.000057959 0.000019168 -0.000031447 19 8 -0.000002083 0.000142000 -0.000092533 20 8 0.000013664 -0.000109707 0.000068970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142000 RMS 0.000039060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128421 RMS 0.000025671 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= -3.00D-06 DEPred=-2.32D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 8.2833D-01 6.9566D-02 Trust test= 1.29D+00 RLast= 2.32D-02 DXMaxT set to 4.93D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00310 0.00375 0.00463 0.00545 Eigenvalues --- 0.00632 0.01206 0.03430 0.03805 0.04153 Eigenvalues --- 0.04817 0.04970 0.05533 0.05614 0.05634 Eigenvalues --- 0.05659 0.05746 0.07723 0.07924 0.08494 Eigenvalues --- 0.12412 0.15687 0.15948 0.16000 0.16009 Eigenvalues --- 0.16032 0.16128 0.16412 0.16842 0.17105 Eigenvalues --- 0.19350 0.19996 0.21481 0.25716 0.27632 Eigenvalues --- 0.28988 0.29714 0.30122 0.33139 0.33945 Eigenvalues --- 0.34127 0.34183 0.34192 0.34235 0.34246 Eigenvalues --- 0.34274 0.34310 0.34343 0.35243 0.35378 Eigenvalues --- 0.38324 0.43596 0.53474 0.63285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.26256897D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90158 0.26897 -0.18787 0.00041 0.01691 Iteration 1 RMS(Cart)= 0.00300027 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00003 0.00005 -0.00011 -0.00006 2.05860 R2 2.05969 -0.00002 0.00001 -0.00007 -0.00006 2.05964 R3 2.05698 -0.00001 0.00001 -0.00005 -0.00004 2.05694 R4 2.86685 0.00004 0.00003 0.00004 0.00007 2.86692 R5 2.06930 -0.00002 -0.00001 -0.00005 -0.00006 2.06924 R6 2.88347 -0.00001 -0.00004 -0.00005 -0.00009 2.88338 R7 2.69174 -0.00010 0.00007 -0.00024 -0.00017 2.69157 R8 2.06069 -0.00001 0.00002 -0.00008 -0.00005 2.06064 R9 2.06160 -0.00001 -0.00001 -0.00003 -0.00004 2.06156 R10 2.87196 -0.00004 -0.00005 -0.00010 -0.00015 2.87181 R11 2.06009 -0.00003 -0.00005 -0.00005 -0.00009 2.06000 R12 2.85838 -0.00004 0.00004 -0.00016 -0.00012 2.85826 R13 2.76077 0.00000 0.00011 -0.00015 -0.00005 2.76073 R14 2.05845 0.00000 0.00006 -0.00007 -0.00001 2.05844 R15 2.05986 -0.00002 0.00000 -0.00006 -0.00006 2.05980 R16 2.05716 -0.00001 0.00002 -0.00006 -0.00004 2.05712 R17 2.69301 0.00007 0.00020 0.00008 0.00027 2.69328 R18 1.81821 -0.00007 0.00008 -0.00023 -0.00015 1.81806 R19 2.45583 -0.00013 0.00036 -0.00046 -0.00010 2.45574 A1 1.89206 0.00000 0.00006 0.00003 0.00010 1.89216 A2 1.88793 -0.00002 0.00000 -0.00019 -0.00018 1.88774 A3 1.92517 0.00002 -0.00006 0.00009 0.00003 1.92519 A4 1.89893 0.00000 -0.00002 0.00004 0.00002 1.89895 A5 1.93109 0.00001 0.00007 0.00012 0.00019 1.93128 A6 1.92764 -0.00001 -0.00005 -0.00010 -0.00016 1.92749 A7 1.91779 -0.00001 0.00008 -0.00003 0.00005 1.91784 A8 1.98405 0.00003 0.00023 -0.00016 0.00008 1.98412 A9 1.82577 0.00001 -0.00001 0.00006 0.00005 1.82582 A10 1.92493 0.00000 -0.00006 0.00000 -0.00006 1.92487 A11 1.88206 0.00000 -0.00020 0.00010 -0.00010 1.88196 A12 1.92450 -0.00003 -0.00007 0.00004 -0.00003 1.92448 A13 1.89921 0.00000 0.00005 0.00008 0.00013 1.89934 A14 1.89276 0.00002 -0.00004 0.00018 0.00015 1.89291 A15 1.99272 -0.00002 -0.00005 -0.00028 -0.00033 1.99239 A16 1.88318 0.00000 -0.00004 0.00009 0.00006 1.88323 A17 1.89653 0.00000 -0.00004 -0.00006 -0.00010 1.89644 A18 1.89663 0.00000 0.00011 0.00000 0.00010 1.89673 A19 1.94039 0.00003 -0.00004 0.00005 0.00001 1.94040 A20 2.00462 -0.00005 0.00002 -0.00026 -0.00024 2.00438 A21 1.89027 -0.00001 -0.00004 -0.00001 -0.00004 1.89023 A22 1.93879 0.00000 -0.00001 -0.00004 -0.00005 1.93875 A23 1.83728 -0.00001 -0.00009 0.00015 0.00006 1.83734 A24 1.84126 0.00005 0.00015 0.00015 0.00030 1.84156 A25 1.91991 -0.00001 0.00000 -0.00009 -0.00010 1.91981 A26 1.93469 0.00000 0.00002 0.00010 0.00012 1.93482 A27 1.93063 -0.00001 -0.00006 -0.00008 -0.00014 1.93050 A28 1.89062 0.00000 0.00004 -0.00001 0.00003 1.89065 A29 1.88684 0.00001 0.00001 0.00001 0.00002 1.88686 A30 1.90000 0.00001 -0.00001 0.00008 0.00007 1.90006 A31 1.89043 -0.00002 -0.00017 0.00000 -0.00017 1.89026 A32 1.76356 0.00000 -0.00012 -0.00004 -0.00015 1.76341 A33 1.95607 0.00005 -0.00001 0.00003 0.00002 1.95609 D1 -1.01941 0.00001 0.00108 0.00235 0.00343 -1.01597 D2 1.14725 0.00002 0.00124 0.00221 0.00345 1.15070 D3 -3.03559 0.00001 0.00128 0.00222 0.00350 -3.03209 D4 -3.11285 0.00000 0.00100 0.00217 0.00317 -3.10968 D5 -0.94619 0.00001 0.00116 0.00203 0.00319 -0.94301 D6 1.15415 0.00000 0.00120 0.00204 0.00323 1.15739 D7 1.06668 0.00000 0.00102 0.00211 0.00312 1.06981 D8 -3.04984 0.00001 0.00117 0.00197 0.00314 -3.04670 D9 -0.94950 0.00000 0.00121 0.00197 0.00319 -0.94631 D10 3.07318 0.00001 0.00112 0.00043 0.00156 3.07473 D11 1.02897 -0.00001 0.00116 0.00018 0.00133 1.03030 D12 -1.08822 0.00000 0.00108 0.00023 0.00131 -1.08691 D13 -1.04722 0.00002 0.00136 0.00028 0.00163 -1.04558 D14 -3.09143 0.00000 0.00139 0.00002 0.00141 -3.09002 D15 1.07457 0.00001 0.00131 0.00007 0.00139 1.07596 D16 1.02947 0.00000 0.00103 0.00043 0.00146 1.03092 D17 -1.01475 -0.00002 0.00107 0.00017 0.00124 -1.01351 D18 -3.13193 -0.00001 0.00098 0.00022 0.00121 -3.13072 D19 2.99189 0.00000 0.00064 0.00027 0.00091 2.99280 D20 0.95094 0.00000 0.00064 0.00023 0.00087 0.95181 D21 -1.15169 0.00002 0.00088 0.00014 0.00102 -1.15067 D22 1.12618 0.00001 0.00198 0.00078 0.00277 1.12895 D23 -1.09394 0.00003 0.00201 0.00101 0.00302 -1.09092 D24 3.13662 0.00000 0.00183 0.00098 0.00282 3.13944 D25 -3.03375 0.00000 0.00199 0.00066 0.00265 -3.03110 D26 1.02932 0.00002 0.00201 0.00088 0.00290 1.03222 D27 -1.02330 -0.00001 0.00184 0.00086 0.00270 -1.02061 D28 -0.98887 0.00000 0.00198 0.00073 0.00272 -0.98615 D29 3.07419 0.00002 0.00200 0.00096 0.00297 3.07716 D30 1.02157 0.00000 0.00183 0.00094 0.00277 1.02434 D31 1.17915 0.00000 0.00081 0.00074 0.00156 1.18071 D32 -0.91140 0.00001 0.00075 0.00075 0.00151 -0.90989 D33 -3.02075 0.00000 0.00079 0.00064 0.00144 -3.01932 D34 -1.04178 0.00001 0.00085 0.00093 0.00178 -1.04000 D35 -3.13234 0.00001 0.00079 0.00094 0.00173 -3.13060 D36 1.04150 0.00001 0.00083 0.00083 0.00166 1.04315 D37 -3.02386 0.00000 0.00088 0.00069 0.00157 -3.02229 D38 1.16877 0.00000 0.00082 0.00070 0.00152 1.17029 D39 -0.94059 -0.00001 0.00086 0.00059 0.00145 -0.93914 D40 -1.28279 -0.00002 -0.00020 0.00006 -0.00014 -1.28293 D41 0.79405 0.00000 -0.00031 0.00019 -0.00012 0.79393 D42 2.84584 0.00002 -0.00029 0.00028 -0.00001 2.84583 D43 -1.95080 0.00000 -0.00113 -0.00022 -0.00136 -1.95216 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012013 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-3.990932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483748 1.763138 1.668413 2 6 0 1.260975 1.652809 0.913123 3 1 0 1.084928 2.388038 0.128039 4 1 0 2.221067 1.862443 1.381178 5 6 0 1.245295 0.246986 0.343000 6 1 0 1.390775 -0.482445 1.146602 7 6 0 -0.018988 -0.080288 -0.446051 8 1 0 0.082111 -1.077854 -0.874664 9 1 0 -0.106455 0.630852 -1.268701 10 6 0 -1.295669 -0.031815 0.376880 11 1 0 -1.495897 0.978496 0.733963 12 6 0 -1.359834 -1.031956 1.509727 13 1 0 -0.624460 -0.778656 2.272352 14 1 0 -1.148216 -2.039128 1.150671 15 1 0 -2.344753 -1.023209 1.973258 16 8 0 2.386102 0.191620 -0.507984 17 8 0 2.562636 -1.157341 -0.932725 18 1 0 3.378891 -1.388043 -0.478745 19 8 0 -2.418370 -0.360185 -0.498324 20 8 0 -2.702874 0.611356 -1.313136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089365 0.000000 3 H 1.767673 1.089913 0.000000 4 H 1.763701 1.088485 1.771276 0.000000 5 C 2.152995 1.517110 2.157783 2.153984 0.000000 6 H 2.477423 2.151899 3.061157 2.498582 1.094994 7 C 2.849899 2.547407 2.764208 3.482932 1.525818 8 H 3.834030 3.470219 3.744792 4.278938 2.142640 9 H 3.202663 2.770309 2.541255 3.735778 2.138261 10 C 2.838351 3.108365 3.403652 4.118769 2.556438 11 H 2.325480 2.843789 3.002434 3.875058 2.863930 12 C 3.352092 3.799017 4.425187 4.606183 3.127881 13 H 2.837884 3.363687 4.189037 3.983293 2.875817 14 H 4.169962 4.414864 5.062855 5.160180 3.406984 15 H 3.982095 4.613700 5.177272 5.433623 4.142412 16 O 3.290185 2.328203 2.630937 2.527414 1.424317 17 O 4.429096 3.605332 3.984790 3.819675 2.309762 18 H 4.787701 3.958490 4.459735 3.919889 2.810839 19 O 4.198278 4.425144 4.496460 5.476950 3.807745 20 O 4.513402 4.664005 4.425046 5.750630 4.296928 6 7 8 9 10 6 H 0.000000 7 C 2.164649 0.000000 8 H 2.480450 1.090444 0.000000 9 H 3.052019 1.090928 1.763661 0.000000 10 C 2.830639 1.519697 2.135143 2.135718 0.000000 11 H 3.261517 2.166730 3.050634 2.462126 1.090104 12 C 2.828369 2.555114 2.786867 3.472110 1.512528 13 H 2.327278 2.871242 3.239208 3.846310 2.145019 14 H 2.978213 2.767983 2.557289 3.750655 2.156339 15 H 3.863930 3.485877 3.742100 4.272727 2.152177 16 O 2.045163 2.421203 2.656011 2.642812 3.793196 17 O 2.480392 2.839309 2.482478 3.230258 4.227102 18 H 2.722952 3.640998 3.334926 4.104584 4.941959 19 O 4.150942 2.416218 2.628514 2.630701 1.460913 20 O 4.899456 2.904041 3.286614 2.596872 2.291299 11 12 13 14 15 11 H 0.000000 12 C 2.159222 0.000000 13 H 2.492715 1.089280 0.000000 14 H 3.066037 1.090000 1.766714 0.000000 15 H 2.502645 1.088579 1.763142 1.772129 0.000000 16 O 4.151087 4.427225 4.211316 4.496528 5.478444 17 O 4.879687 4.622452 4.535802 4.346091 5.704840 18 H 5.552903 5.151343 4.895580 4.855265 6.237429 19 O 2.039988 2.367286 3.327142 2.674196 2.560027 20 O 2.404620 3.531683 4.371231 3.938574 3.687877 16 17 18 19 20 16 O 0.000000 17 O 1.425225 0.000000 18 H 1.865964 0.962077 0.000000 19 O 4.836066 5.063061 5.887709 0.000000 20 O 5.169344 5.567639 6.456134 1.299520 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490430 2.342608 -0.707237 2 6 0 1.269418 1.628071 -0.970545 3 1 0 1.105406 1.302978 -1.997835 4 1 0 2.229987 2.136757 -0.912685 5 6 0 1.239363 0.443531 -0.023136 6 1 0 1.372803 0.787681 1.007769 7 6 0 -0.025438 -0.402021 -0.139068 8 1 0 0.065550 -1.263799 0.522844 9 1 0 -0.101009 -0.771856 -1.162609 10 6 0 -1.304860 0.342384 0.205055 11 1 0 -1.494522 1.148208 -0.504171 12 6 0 -1.385641 0.841887 1.630437 13 1 0 -0.650478 1.629386 1.791408 14 1 0 -1.184545 0.035849 2.336102 15 1 0 -2.372304 1.252699 1.837156 16 8 0 2.382956 -0.328417 -0.376648 17 8 0 2.545173 -1.358758 0.594614 18 1 0 3.356728 -1.077287 1.027910 19 8 0 -2.427747 -0.579172 0.049724 20 8 0 -2.697269 -0.814444 -1.199579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009524 0.8257475 0.8018277 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 492.0268375059 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 = 492.0145338466 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004661 -0.000061 0.000108 Ang= 0.53 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) = -497.864672734 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 0.000000271 -0.000002018 0.000005556 2 6 -0.000013761 0.000014572 -0.000004727 3 1 -0.000002209 0.000001127 0.000002380 4 1 0.000004725 0.000001735 0.000004813 5 6 0.000058404 -0.000014189 -0.000037057 6 1 -0.000006358 0.000003189 0.000002248 7 6 0.000007029 0.000002744 -0.000012849 8 1 0.000001327 -0.000004858 0.000001740 9 1 0.000001162 0.000001023 0.000001994 10 6 -0.000017997 -0.000019600 0.000003523 11 1 -0.000003273 0.000004436 0.000002651 12 6 -0.000003823 -0.000001518 0.000001419 13 1 -0.000003380 -0.000001698 0.000003443 14 1 0.000002738 -0.000000939 0.000000655 15 1 -0.000002744 -0.000003237 0.000005757 16 8 -0.000028841 -0.000004302 0.000023587 17 8 0.000000583 0.000004820 -0.000003047 18 1 0.000005068 -0.000001851 0.000004125 19 8 -0.000006583 0.000089271 -0.000047209 20 8 0.000007663 -0.000068707 0.000040996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089271 RMS 0.000020358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078896 RMS 0.000011120 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= -2.69D-07 DEPred=-3.99D-07 R= 6.75D-01 Trust test= 6.75D-01 RLast= 1.46D-02 DXMaxT set to 4.93D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00325 0.00387 0.00468 0.00546 Eigenvalues --- 0.00633 0.01213 0.03451 0.03805 0.04212 Eigenvalues --- 0.04808 0.05015 0.05530 0.05617 0.05630 Eigenvalues --- 0.05673 0.05747 0.07734 0.07920 0.08502 Eigenvalues --- 0.12431 0.15733 0.15943 0.16001 0.16011 Eigenvalues --- 0.16057 0.16132 0.16283 0.16884 0.17120 Eigenvalues --- 0.19323 0.20410 0.21740 0.25510 0.27849 Eigenvalues --- 0.29044 0.29813 0.30082 0.33329 0.33885 Eigenvalues --- 0.34132 0.34169 0.34186 0.34197 0.34245 Eigenvalues --- 0.34276 0.34284 0.34359 0.35146 0.35881 Eigenvalues --- 0.38394 0.43438 0.52209 0.60007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.91534358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05822 -0.05921 -0.01626 0.01965 -0.00239 Iteration 1 RMS(Cart)= 0.00051291 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00000 -0.00001 0.00001 0.00000 2.05861 R2 2.05964 0.00000 0.00000 -0.00001 -0.00001 2.05963 R3 2.05694 0.00001 0.00000 0.00002 0.00001 2.05695 R4 2.86692 0.00002 0.00000 0.00004 0.00004 2.86697 R5 2.06924 0.00000 0.00000 -0.00001 -0.00001 2.06923 R6 2.88338 0.00001 0.00000 0.00002 0.00002 2.88339 R7 2.69157 -0.00003 -0.00002 -0.00009 -0.00011 2.69146 R8 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R9 2.06156 0.00000 0.00000 -0.00001 -0.00001 2.06155 R10 2.87181 0.00003 -0.00001 0.00008 0.00008 2.87189 R11 2.06000 0.00001 0.00000 0.00001 0.00001 2.06001 R12 2.85826 0.00001 -0.00001 0.00004 0.00003 2.85829 R13 2.76073 0.00000 -0.00001 -0.00001 -0.00002 2.76070 R14 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R15 2.05980 0.00000 0.00000 0.00000 -0.00001 2.05979 R16 2.05712 0.00000 0.00000 0.00001 0.00001 2.05712 R17 2.69328 0.00000 -0.00001 0.00000 -0.00001 2.69327 R18 1.81806 0.00001 -0.00001 0.00001 0.00000 1.81806 R19 2.45574 -0.00008 -0.00004 -0.00010 -0.00014 2.45560 A1 1.89216 0.00000 0.00000 0.00002 0.00002 1.89218 A2 1.88774 0.00000 -0.00001 -0.00003 -0.00004 1.88770 A3 1.92519 0.00000 0.00001 -0.00004 -0.00004 1.92516 A4 1.89895 0.00000 0.00000 0.00001 0.00002 1.89896 A5 1.93128 0.00000 0.00000 0.00005 0.00005 1.93134 A6 1.92749 0.00000 0.00000 -0.00002 -0.00002 1.92747 A7 1.91784 0.00000 -0.00001 -0.00004 -0.00005 1.91779 A8 1.98412 -0.00001 -0.00001 -0.00007 -0.00008 1.98404 A9 1.82582 0.00000 0.00001 0.00004 0.00005 1.82587 A10 1.92487 0.00000 0.00000 -0.00003 -0.00003 1.92484 A11 1.88196 0.00000 0.00001 0.00003 0.00005 1.88201 A12 1.92448 0.00001 0.00000 0.00007 0.00008 1.92455 A13 1.89934 0.00000 -0.00001 0.00004 0.00004 1.89938 A14 1.89291 -0.00001 0.00001 -0.00007 -0.00006 1.89286 A15 1.99239 0.00001 -0.00001 0.00002 0.00001 1.99241 A16 1.88323 0.00000 0.00001 0.00002 0.00003 1.88326 A17 1.89644 0.00000 0.00000 0.00002 0.00002 1.89646 A18 1.89673 0.00000 -0.00001 -0.00003 -0.00004 1.89669 A19 1.94040 0.00000 0.00001 -0.00002 -0.00001 1.94039 A20 2.00438 0.00001 -0.00002 0.00006 0.00004 2.00442 A21 1.89023 0.00000 0.00000 -0.00001 -0.00001 1.89022 A22 1.93875 0.00000 0.00000 -0.00002 -0.00002 1.93873 A23 1.83734 0.00000 0.00001 -0.00007 -0.00006 1.83729 A24 1.84156 0.00000 0.00001 0.00004 0.00005 1.84161 A25 1.91981 0.00000 -0.00001 0.00001 0.00000 1.91981 A26 1.93482 0.00000 0.00000 0.00001 0.00001 1.93483 A27 1.93050 0.00001 0.00000 0.00004 0.00004 1.93053 A28 1.89065 0.00000 0.00000 -0.00001 -0.00002 1.89063 A29 1.88686 -0.00001 0.00000 -0.00004 -0.00004 1.88682 A30 1.90006 0.00000 0.00001 0.00000 0.00000 1.90007 A31 1.89026 0.00001 0.00003 -0.00001 0.00002 1.89028 A32 1.76341 0.00000 0.00003 -0.00004 -0.00001 1.76340 A33 1.95609 0.00004 0.00001 0.00013 0.00014 1.95623 D1 -1.01597 0.00001 0.00005 0.00066 0.00071 -1.01526 D2 1.15070 0.00000 0.00004 0.00053 0.00057 1.15127 D3 -3.03209 0.00000 0.00004 0.00062 0.00065 -3.03144 D4 -3.10968 0.00000 0.00005 0.00062 0.00067 -3.10901 D5 -0.94301 0.00000 0.00003 0.00050 0.00053 -0.94247 D6 1.15739 0.00000 0.00003 0.00058 0.00061 1.15800 D7 1.06981 0.00000 0.00005 0.00058 0.00063 1.07043 D8 -3.04670 0.00000 0.00003 0.00046 0.00049 -3.04622 D9 -0.94631 0.00000 0.00003 0.00054 0.00057 -0.94574 D10 3.07473 0.00000 -0.00004 0.00068 0.00065 3.07538 D11 1.03030 0.00000 -0.00005 0.00068 0.00063 1.03092 D12 -1.08691 0.00001 -0.00005 0.00075 0.00071 -1.08621 D13 -1.04558 0.00000 -0.00006 0.00055 0.00050 -1.04509 D14 -3.09002 0.00000 -0.00007 0.00055 0.00048 -3.08954 D15 1.07596 0.00000 -0.00007 0.00062 0.00056 1.07651 D16 1.03092 0.00000 -0.00004 0.00062 0.00058 1.03150 D17 -1.01351 0.00000 -0.00005 0.00061 0.00056 -1.01295 D18 -3.13072 0.00000 -0.00005 0.00069 0.00064 -3.13008 D19 2.99280 0.00000 -0.00003 0.00004 0.00001 2.99281 D20 0.95181 0.00000 -0.00004 0.00005 0.00002 0.95182 D21 -1.15067 -0.00001 -0.00005 0.00003 -0.00002 -1.15069 D22 1.12895 0.00000 -0.00002 -0.00021 -0.00023 1.12872 D23 -1.09092 0.00000 0.00000 -0.00022 -0.00022 -1.09115 D24 3.13944 -0.00001 0.00000 -0.00031 -0.00030 3.13914 D25 -3.03110 0.00000 -0.00003 -0.00013 -0.00016 -3.03126 D26 1.03222 0.00000 -0.00001 -0.00014 -0.00015 1.03206 D27 -1.02061 0.00000 -0.00001 -0.00023 -0.00024 -1.02084 D28 -0.98615 0.00000 -0.00002 -0.00011 -0.00013 -0.98629 D29 3.07716 0.00000 -0.00001 -0.00012 -0.00013 3.07703 D30 1.02434 0.00000 0.00000 -0.00021 -0.00021 1.02413 D31 1.18071 0.00000 -0.00002 0.00035 0.00033 1.18104 D32 -0.90989 0.00000 -0.00002 0.00036 0.00034 -0.90955 D33 -3.01932 0.00000 -0.00002 0.00033 0.00031 -3.01901 D34 -1.04000 0.00000 -0.00001 0.00034 0.00033 -1.03967 D35 -3.13060 0.00000 -0.00001 0.00035 0.00034 -3.13026 D36 1.04315 0.00000 -0.00001 0.00032 0.00031 1.04346 D37 -3.02229 0.00000 -0.00003 0.00041 0.00038 -3.02192 D38 1.17029 0.00000 -0.00002 0.00041 0.00039 1.17068 D39 -0.93914 0.00000 -0.00003 0.00039 0.00035 -0.93878 D40 -1.28293 0.00001 0.00003 0.00029 0.00032 -1.28260 D41 0.79393 0.00000 0.00005 0.00023 0.00028 0.79421 D42 2.84583 0.00000 0.00005 0.00020 0.00025 2.84609 D43 -1.95216 0.00000 0.00002 0.00021 0.00023 -1.95193 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002052 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-2.561001D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483962 1.762241 1.669109 2 6 0 1.260755 1.652519 0.913284 3 1 0 1.083842 2.387860 0.128507 4 1 0 2.221030 1.862519 1.380817 5 6 0 1.245442 0.246785 0.342869 6 1 0 1.391122 -0.482725 1.146356 7 6 0 -0.018894 -0.080618 -0.446059 8 1 0 0.082074 -1.078320 -0.874394 9 1 0 -0.106278 0.630322 -1.268883 10 6 0 -1.295606 -0.031714 0.376876 11 1 0 -1.495590 0.978708 0.733795 12 6 0 -1.360071 -1.031649 1.509908 13 1 0 -0.624890 -0.778217 2.272674 14 1 0 -1.148363 -2.038889 1.151106 15 1 0 -2.345093 -1.022816 1.973228 16 8 0 2.386152 0.191850 -0.508178 17 8 0 2.563006 -1.156977 -0.933188 18 1 0 3.379238 -1.387610 -0.479134 19 8 0 -2.418371 -0.359849 -0.498313 20 8 0 -2.702456 0.611398 -1.313502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089367 0.000000 3 H 1.767685 1.089908 0.000000 4 H 1.763682 1.088492 1.771288 0.000000 5 C 2.152992 1.517133 2.157838 2.153997 0.000000 6 H 2.477112 2.151879 3.061159 2.498778 1.094988 7 C 2.850076 2.547367 2.763972 3.482890 1.525826 8 H 3.834020 3.470239 3.744830 4.278977 2.142675 9 H 3.203346 2.770472 2.541264 3.735717 2.138222 10 C 2.838134 3.107950 3.402616 4.118585 2.556490 11 H 2.325374 2.843181 3.000925 3.874664 2.863877 12 C 3.351361 3.798611 4.424253 4.606209 3.128110 13 H 2.836859 3.363343 4.188228 3.983485 2.876268 14 H 4.169101 4.414397 5.062071 5.160094 3.407031 15 H 3.981530 4.613354 5.176224 5.433745 4.142692 16 O 3.290143 2.328224 2.631320 2.527193 1.424261 17 O 4.429020 3.605354 3.985096 3.819545 2.309728 18 H 4.787394 3.958432 4.460073 3.919721 2.810698 19 O 4.198157 4.424726 4.495365 5.476686 3.807770 20 O 4.513720 4.663642 4.423942 5.750251 4.296790 6 7 8 9 10 6 H 0.000000 7 C 2.164629 0.000000 8 H 2.480276 1.090447 0.000000 9 H 3.051960 1.090923 1.763677 0.000000 10 C 2.830904 1.519739 2.135196 2.135724 0.000000 11 H 3.261763 2.166762 3.050682 2.462170 1.090108 12 C 2.828878 2.555194 2.786907 3.472150 1.512543 13 H 2.328135 2.871477 3.239428 3.846500 2.145035 14 H 2.978364 2.767934 2.557209 3.750597 2.156355 15 H 3.864546 3.485955 3.742081 4.272756 2.152219 16 O 2.045145 2.421228 2.656355 2.642563 3.793237 17 O 2.480410 2.839375 2.482875 3.229892 4.227455 18 H 2.722800 3.640965 3.335143 4.104215 4.942204 19 O 4.151176 2.416234 2.628661 2.630587 1.460900 20 O 4.899529 2.903937 3.286575 2.596631 2.291331 11 12 13 14 15 11 H 0.000000 12 C 2.159225 0.000000 13 H 2.492599 1.089280 0.000000 14 H 3.066041 1.089996 1.766701 0.000000 15 H 2.502788 1.088583 1.763120 1.772132 0.000000 16 O 4.150851 4.427618 4.211952 4.496912 5.478820 17 O 4.879773 4.623306 4.536925 4.346989 5.705672 18 H 5.552892 5.152091 4.896616 4.856029 6.238198 19 O 2.039939 2.367333 3.327157 2.674449 2.559963 20 O 2.404759 3.531748 4.371266 3.938721 3.687948 16 17 18 19 20 16 O 0.000000 17 O 1.425217 0.000000 18 H 1.865947 0.962077 0.000000 19 O 4.836105 5.063461 5.888032 0.000000 20 O 5.168995 5.567484 6.455944 1.299445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490325 2.341364 -0.710983 2 6 0 1.268970 1.626180 -0.973555 3 1 0 1.104143 1.299212 -2.000114 4 1 0 2.229673 2.134810 -0.917331 5 6 0 1.239391 0.443439 -0.023848 6 1 0 1.372977 0.789653 1.006341 7 6 0 -0.025375 -0.402444 -0.137832 8 1 0 0.065559 -1.262627 0.526163 9 1 0 -0.100808 -0.774711 -1.160495 10 6 0 -1.304906 0.342769 0.204312 11 1 0 -1.494394 1.146976 -0.506801 12 6 0 -1.386062 0.845553 1.628535 13 1 0 -0.651176 1.633658 1.787796 14 1 0 -1.184806 0.041227 2.336099 15 1 0 -2.372872 1.256559 1.834185 16 8 0 2.382980 -0.328984 -0.376108 17 8 0 2.545610 -1.357411 0.597099 18 1 0 3.357106 -1.074838 1.029786 19 8 0 -2.427754 -0.579105 0.050723 20 8 0 -2.696815 -0.817532 -1.198004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009330 0.8257779 0.8017866 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 492.0274798088 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 = 492.0151754036 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001042 0.000011 -0.000056 Ang= 0.12 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) = -497.864672759 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000000020 -0.000000142 0.000002445 2 6 -0.000003801 0.000006298 0.000001351 3 1 -0.000000930 0.000002422 -0.000000527 4 1 0.000001992 0.000001218 0.000001622 5 6 0.000023485 0.000000038 -0.000010307 6 1 -0.000003569 -0.000002247 0.000008189 7 6 -0.000000908 -0.000000538 -0.000002446 8 1 0.000000185 -0.000002165 0.000000159 9 1 -0.000001258 0.000001441 -0.000001741 10 6 -0.000001748 -0.000000366 -0.000003161 11 1 0.000002528 0.000003929 0.000002674 12 6 -0.000001802 0.000000575 -0.000007383 13 1 0.000002905 0.000000711 0.000000435 14 1 0.000000076 -0.000003521 -0.000000134 15 1 -0.000001949 -0.000000630 0.000001233 16 8 -0.000014209 0.000000823 0.000009489 17 8 -0.000002091 0.000001695 -0.000003301 18 1 0.000006680 -0.000004575 0.000002961 19 8 -0.000010325 0.000009829 -0.000012313 20 8 0.000004757 -0.000014794 0.000010754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023485 RMS 0.000005863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018981 RMS 0.000003670 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.45D-08 DEPred=-2.56D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 2.88D-03 DXMaxT set to 4.93D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00286 0.00376 0.00486 0.00542 Eigenvalues --- 0.00627 0.01226 0.03477 0.03794 0.04145 Eigenvalues --- 0.04803 0.05059 0.05575 0.05614 0.05619 Eigenvalues --- 0.05693 0.05751 0.07743 0.07922 0.08512 Eigenvalues --- 0.12451 0.15777 0.15927 0.15989 0.16013 Eigenvalues --- 0.16060 0.16153 0.16513 0.16910 0.17345 Eigenvalues --- 0.19294 0.20644 0.21894 0.25811 0.28097 Eigenvalues --- 0.29176 0.29712 0.30169 0.33216 0.34082 Eigenvalues --- 0.34110 0.34167 0.34187 0.34221 0.34247 Eigenvalues --- 0.34273 0.34312 0.34579 0.35202 0.35910 Eigenvalues --- 0.36259 0.43099 0.53568 0.56796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.57914940D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99488 0.06530 -0.05967 -0.02059 0.02008 Iteration 1 RMS(Cart)= 0.00032409 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05861 0.00000 -0.00001 0.00001 0.00000 2.05861 R2 2.05963 0.00000 -0.00001 0.00001 0.00000 2.05963 R3 2.05695 0.00000 -0.00001 0.00001 0.00001 2.05696 R4 2.86697 0.00001 0.00000 0.00003 0.00004 2.86700 R5 2.06923 0.00001 0.00000 0.00002 0.00001 2.06924 R6 2.88339 0.00001 0.00000 0.00004 0.00004 2.88343 R7 2.69146 -0.00001 -0.00002 -0.00003 -0.00005 2.69141 R8 2.06065 0.00000 -0.00001 0.00001 0.00000 2.06065 R9 2.06155 0.00000 0.00000 0.00001 0.00000 2.06155 R10 2.87189 0.00000 -0.00001 0.00002 0.00002 2.87191 R11 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R12 2.85829 0.00000 -0.00001 0.00001 -0.00001 2.85829 R13 2.76070 0.00001 -0.00001 0.00003 0.00002 2.76072 R14 2.05844 0.00000 -0.00001 0.00001 0.00001 2.05845 R15 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R16 2.05712 0.00000 -0.00001 0.00001 0.00001 2.05713 R17 2.69327 0.00000 -0.00001 0.00002 0.00001 2.69328 R18 1.81806 0.00001 -0.00002 0.00003 0.00001 1.81807 R19 2.45560 -0.00002 -0.00005 0.00000 -0.00006 2.45554 A1 1.89218 0.00000 0.00000 0.00001 0.00001 1.89219 A2 1.88770 0.00000 -0.00001 -0.00001 -0.00002 1.88769 A3 1.92516 0.00000 0.00001 -0.00002 -0.00001 1.92515 A4 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A5 1.93134 0.00000 0.00000 0.00002 0.00002 1.93136 A6 1.92747 0.00000 0.00000 -0.00001 0.00000 1.92747 A7 1.91779 0.00000 -0.00001 -0.00002 -0.00003 1.91777 A8 1.98404 0.00000 -0.00002 0.00000 -0.00001 1.98403 A9 1.82587 0.00000 0.00001 0.00002 0.00002 1.82589 A10 1.92484 0.00000 0.00000 -0.00002 -0.00002 1.92482 A11 1.88201 0.00000 0.00001 0.00002 0.00003 1.88204 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92456 A13 1.89938 0.00000 -0.00001 0.00001 0.00000 1.89938 A14 1.89286 0.00000 0.00001 -0.00001 0.00001 1.89286 A15 1.99241 0.00000 -0.00001 0.00000 -0.00001 1.99240 A16 1.88326 0.00000 0.00001 0.00000 0.00002 1.88328 A17 1.89646 0.00000 0.00000 -0.00001 -0.00002 1.89644 A18 1.89669 0.00000 -0.00001 0.00001 0.00000 1.89669 A19 1.94039 0.00000 0.00001 -0.00003 -0.00002 1.94038 A20 2.00442 0.00000 -0.00002 -0.00001 -0.00003 2.00439 A21 1.89022 0.00001 0.00000 0.00004 0.00004 1.89026 A22 1.93873 0.00000 0.00000 0.00000 0.00000 1.93873 A23 1.83729 0.00000 0.00001 0.00002 0.00002 1.83731 A24 1.84161 0.00000 0.00000 -0.00002 -0.00002 1.84160 A25 1.91981 0.00000 0.00000 -0.00001 -0.00002 1.91980 A26 1.93483 0.00000 0.00000 0.00001 0.00001 1.93483 A27 1.93053 0.00000 0.00000 0.00002 0.00002 1.93055 A28 1.89063 0.00000 0.00000 -0.00001 -0.00001 1.89062 A29 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A30 1.90007 0.00000 0.00001 -0.00001 0.00000 1.90007 A31 1.89028 0.00001 0.00002 -0.00001 0.00001 1.89029 A32 1.76340 0.00001 0.00002 0.00001 0.00002 1.76342 A33 1.95623 0.00000 0.00001 0.00001 0.00002 1.95625 D1 -1.01526 0.00000 0.00000 0.00023 0.00022 -1.01504 D2 1.15127 0.00000 -0.00001 0.00019 0.00017 1.15144 D3 -3.03144 0.00000 -0.00002 0.00020 0.00019 -3.03126 D4 -3.10901 0.00000 -0.00001 0.00021 0.00020 -3.10880 D5 -0.94247 0.00000 -0.00002 0.00017 0.00015 -0.94232 D6 1.15800 0.00000 -0.00002 0.00019 0.00017 1.15817 D7 1.07043 0.00000 -0.00001 0.00020 0.00019 1.07063 D8 -3.04622 0.00000 -0.00002 0.00016 0.00014 -3.04607 D9 -0.94574 0.00000 -0.00002 0.00018 0.00016 -0.94558 D10 3.07538 0.00000 -0.00014 -0.00012 -0.00026 3.07512 D11 1.03092 0.00000 -0.00015 -0.00013 -0.00028 1.03064 D12 -1.08621 0.00000 -0.00015 -0.00013 -0.00028 -1.08649 D13 -1.04509 0.00000 -0.00015 -0.00016 -0.00031 -1.04540 D14 -3.08954 0.00000 -0.00017 -0.00017 -0.00034 -3.08988 D15 1.07651 0.00000 -0.00016 -0.00017 -0.00034 1.07618 D16 1.03150 0.00000 -0.00014 -0.00015 -0.00028 1.03122 D17 -1.01295 0.00000 -0.00016 -0.00015 -0.00031 -1.01326 D18 -3.13008 0.00000 -0.00015 -0.00016 -0.00031 -3.13039 D19 2.99281 0.00000 -0.00005 0.00011 0.00006 2.99286 D20 0.95182 0.00000 -0.00005 0.00011 0.00006 0.95188 D21 -1.15069 0.00000 -0.00007 0.00013 0.00006 -1.15063 D22 1.12872 0.00000 -0.00011 -0.00017 -0.00028 1.12844 D23 -1.09115 0.00000 -0.00010 -0.00014 -0.00024 -1.09139 D24 3.13914 0.00000 -0.00009 -0.00014 -0.00023 3.13890 D25 -3.03126 0.00000 -0.00012 -0.00017 -0.00029 -3.03155 D26 1.03206 0.00000 -0.00011 -0.00014 -0.00025 1.03181 D27 -1.02084 0.00000 -0.00010 -0.00014 -0.00024 -1.02109 D28 -0.98629 0.00000 -0.00012 -0.00017 -0.00028 -0.98657 D29 3.07703 0.00000 -0.00010 -0.00014 -0.00024 3.07679 D30 1.02413 0.00000 -0.00010 -0.00014 -0.00024 1.02389 D31 1.18104 0.00000 -0.00007 -0.00007 -0.00014 1.18090 D32 -0.90955 0.00000 -0.00006 -0.00006 -0.00012 -0.90967 D33 -3.01901 0.00000 -0.00007 -0.00007 -0.00014 -3.01915 D34 -1.03967 0.00000 -0.00006 -0.00003 -0.00009 -1.03976 D35 -3.13026 0.00000 -0.00005 -0.00002 -0.00007 -3.13033 D36 1.04346 0.00000 -0.00006 -0.00003 -0.00009 1.04337 D37 -3.02192 0.00000 -0.00007 -0.00004 -0.00011 -3.02203 D38 1.17068 0.00000 -0.00006 -0.00003 -0.00009 1.17059 D39 -0.93878 0.00000 -0.00007 -0.00004 -0.00011 -0.93889 D40 -1.28260 0.00000 0.00003 0.00005 0.00008 -1.28252 D41 0.79421 0.00000 0.00005 0.00005 0.00010 0.79430 D42 2.84609 0.00000 0.00005 0.00005 0.00010 2.84619 D43 -1.95193 0.00000 0.00001 -0.00008 -0.00007 -1.95200 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-5.130890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5258 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4243 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5197 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5125 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4609 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4252 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4138 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1574 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3035 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8026 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6575 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4359 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8814 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6772 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.6147 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.285 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.831 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2688 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8263 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.4526 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.1564 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.9028 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6589 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6726 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.1763 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.8448 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.3015 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0809 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2688 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.5165 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.9971 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8573 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6114 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3253 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1069 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8658 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3052 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0353 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0836 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.1703 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.963 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.6888 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.1331 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.9998 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.3484 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.3314 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.5353 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.1871 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.2063 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.0676 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.2352 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -59.879 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.0177 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.6796 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 59.1009 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -58.0378 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.3406 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.4752 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.5354 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.9296 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 64.6708 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -62.5181 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 179.8592 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -173.6783 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 59.1328 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -58.4899 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -56.5101 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 176.3009 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 58.6783 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 67.6687 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -52.1133 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -172.9765 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.5688 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.3508 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.786 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.1431 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 67.0749 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -53.7882 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -73.4878 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 45.5047 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 163.0688 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -111.8373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483962 1.762241 1.669109 2 6 0 1.260755 1.652519 0.913284 3 1 0 1.083842 2.387860 0.128507 4 1 0 2.221030 1.862519 1.380817 5 6 0 1.245442 0.246785 0.342869 6 1 0 1.391122 -0.482725 1.146356 7 6 0 -0.018894 -0.080618 -0.446059 8 1 0 0.082074 -1.078320 -0.874394 9 1 0 -0.106278 0.630322 -1.268883 10 6 0 -1.295606 -0.031714 0.376876 11 1 0 -1.495590 0.978708 0.733795 12 6 0 -1.360071 -1.031649 1.509908 13 1 0 -0.624890 -0.778217 2.272674 14 1 0 -1.148363 -2.038889 1.151106 15 1 0 -2.345093 -1.022816 1.973228 16 8 0 2.386152 0.191850 -0.508178 17 8 0 2.563006 -1.156977 -0.933188 18 1 0 3.379238 -1.387610 -0.479134 19 8 0 -2.418371 -0.359849 -0.498313 20 8 0 -2.702456 0.611398 -1.313502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089367 0.000000 3 H 1.767685 1.089908 0.000000 4 H 1.763682 1.088492 1.771288 0.000000 5 C 2.152992 1.517133 2.157838 2.153997 0.000000 6 H 2.477112 2.151879 3.061159 2.498778 1.094988 7 C 2.850076 2.547367 2.763972 3.482890 1.525826 8 H 3.834020 3.470239 3.744830 4.278977 2.142675 9 H 3.203346 2.770472 2.541264 3.735717 2.138222 10 C 2.838134 3.107950 3.402616 4.118585 2.556490 11 H 2.325374 2.843181 3.000925 3.874664 2.863877 12 C 3.351361 3.798611 4.424253 4.606209 3.128110 13 H 2.836859 3.363343 4.188228 3.983485 2.876268 14 H 4.169101 4.414397 5.062071 5.160094 3.407031 15 H 3.981530 4.613354 5.176224 5.433745 4.142692 16 O 3.290143 2.328224 2.631320 2.527193 1.424261 17 O 4.429020 3.605354 3.985096 3.819545 2.309728 18 H 4.787394 3.958432 4.460073 3.919721 2.810698 19 O 4.198157 4.424726 4.495365 5.476686 3.807770 20 O 4.513720 4.663642 4.423942 5.750251 4.296790 6 7 8 9 10 6 H 0.000000 7 C 2.164629 0.000000 8 H 2.480276 1.090447 0.000000 9 H 3.051960 1.090923 1.763677 0.000000 10 C 2.830904 1.519739 2.135196 2.135724 0.000000 11 H 3.261763 2.166762 3.050682 2.462170 1.090108 12 C 2.828878 2.555194 2.786907 3.472150 1.512543 13 H 2.328135 2.871477 3.239428 3.846500 2.145035 14 H 2.978364 2.767934 2.557209 3.750597 2.156355 15 H 3.864546 3.485955 3.742081 4.272756 2.152219 16 O 2.045145 2.421228 2.656355 2.642563 3.793237 17 O 2.480410 2.839375 2.482875 3.229892 4.227455 18 H 2.722800 3.640965 3.335143 4.104215 4.942204 19 O 4.151176 2.416234 2.628661 2.630587 1.460900 20 O 4.899529 2.903937 3.286575 2.596631 2.291331 11 12 13 14 15 11 H 0.000000 12 C 2.159225 0.000000 13 H 2.492599 1.089280 0.000000 14 H 3.066041 1.089996 1.766701 0.000000 15 H 2.502788 1.088583 1.763120 1.772132 0.000000 16 O 4.150851 4.427618 4.211952 4.496912 5.478820 17 O 4.879773 4.623306 4.536925 4.346989 5.705672 18 H 5.552892 5.152091 4.896616 4.856029 6.238198 19 O 2.039939 2.367333 3.327157 2.674449 2.559963 20 O 2.404759 3.531748 4.371266 3.938721 3.687948 16 17 18 19 20 16 O 0.000000 17 O 1.425217 0.000000 18 H 1.865947 0.962077 0.000000 19 O 4.836105 5.063461 5.888032 0.000000 20 O 5.168995 5.567484 6.455944 1.299445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490325 2.341364 -0.710983 2 6 0 1.268970 1.626180 -0.973555 3 1 0 1.104143 1.299212 -2.000114 4 1 0 2.229673 2.134810 -0.917331 5 6 0 1.239391 0.443439 -0.023848 6 1 0 1.372977 0.789653 1.006341 7 6 0 -0.025375 -0.402444 -0.137832 8 1 0 0.065559 -1.262627 0.526163 9 1 0 -0.100808 -0.774711 -1.160495 10 6 0 -1.304906 0.342769 0.204312 11 1 0 -1.494394 1.146976 -0.506801 12 6 0 -1.386062 0.845553 1.628535 13 1 0 -0.651176 1.633658 1.787796 14 1 0 -1.184806 0.041227 2.336099 15 1 0 -2.372872 1.256559 1.834185 16 8 0 2.382980 -0.328984 -0.376108 17 8 0 2.545610 -1.357411 0.597099 18 1 0 3.357106 -1.074838 1.029786 19 8 0 -2.427754 -0.579105 0.050723 20 8 0 -2.696815 -0.817532 -1.198004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009330 0.8257779 0.8017866 ********************************************************************** 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 -- -19.37103 -19.31984 -19.31970 -19.31710 -10.36058 Alpha occ. eigenvalues -- -10.35565 -10.29649 -10.29282 -10.29195 -1.30648 Alpha occ. eigenvalues -- -1.24398 -1.03072 -0.99356 -0.89414 -0.84639 Alpha occ. eigenvalues -- -0.80958 -0.73010 -0.68530 -0.63768 -0.62297 Alpha occ. eigenvalues -- -0.61367 -0.58304 -0.56939 -0.56103 -0.53574 Alpha occ. eigenvalues -- -0.51795 -0.50047 -0.49943 -0.49026 -0.46278 Alpha occ. eigenvalues -- -0.45838 -0.44617 -0.42583 -0.40194 -0.36921 Alpha occ. eigenvalues -- -0.36477 -0.35607 Alpha virt. eigenvalues -- 0.02455 0.03252 0.03674 0.04465 0.05176 Alpha virt. eigenvalues -- 0.05657 0.05874 0.06192 0.06770 0.08036 Alpha virt. eigenvalues -- 0.08549 0.09376 0.10263 0.11020 0.11343 Alpha virt. eigenvalues -- 0.11545 0.11679 0.12570 0.12814 0.13133 Alpha virt. eigenvalues -- 0.13511 0.13667 0.14157 0.14641 0.15074 Alpha virt. eigenvalues -- 0.15352 0.15764 0.16230 0.17283 0.17508 Alpha virt. eigenvalues -- 0.18334 0.18449 0.19362 0.19948 0.20418 Alpha virt. eigenvalues -- 0.20476 0.21648 0.21876 0.22439 0.23075 Alpha virt. eigenvalues -- 0.23773 0.23900 0.24564 0.24932 0.25458 Alpha virt. eigenvalues -- 0.26187 0.26976 0.27748 0.28164 0.28362 Alpha virt. eigenvalues -- 0.28435 0.28819 0.29874 0.30313 0.30343 Alpha virt. eigenvalues -- 0.30714 0.30956 0.31776 0.31958 0.32915 Alpha virt. eigenvalues -- 0.33179 0.33444 0.34027 0.34196 0.35389 Alpha virt. eigenvalues -- 0.35707 0.36932 0.37336 0.37856 0.38079 Alpha virt. eigenvalues -- 0.38640 0.38732 0.39260 0.39388 0.40570 Alpha virt. eigenvalues -- 0.40655 0.40804 0.41122 0.41438 0.41928 Alpha virt. eigenvalues -- 0.42440 0.42646 0.43297 0.43632 0.44596 Alpha virt. eigenvalues -- 0.45226 0.45391 0.45718 0.46675 0.47696 Alpha virt. eigenvalues -- 0.47921 0.48368 0.48724 0.49993 0.50485 Alpha virt. eigenvalues -- 0.51362 0.51732 0.52125 0.53011 0.53202 Alpha virt. eigenvalues -- 0.54112 0.54359 0.54838 0.55428 0.56134 Alpha virt. eigenvalues -- 0.56846 0.57160 0.57331 0.57714 0.58223 Alpha virt. eigenvalues -- 0.59836 0.60154 0.60705 0.60904 0.62748 Alpha virt. eigenvalues -- 0.62849 0.63121 0.63851 0.64833 0.65594 Alpha virt. eigenvalues -- 0.65911 0.66711 0.67596 0.68189 0.68735 Alpha virt. eigenvalues -- 0.69751 0.70524 0.71181 0.72536 0.73518 Alpha virt. eigenvalues -- 0.74404 0.74910 0.75600 0.76149 0.77064 Alpha virt. eigenvalues -- 0.77532 0.78034 0.78400 0.79647 0.79848 Alpha virt. eigenvalues -- 0.80723 0.80922 0.81771 0.82273 0.82872 Alpha virt. eigenvalues -- 0.83184 0.83636 0.85119 0.85494 0.86087 Alpha virt. eigenvalues -- 0.86793 0.87239 0.87560 0.88061 0.88572 Alpha virt. eigenvalues -- 0.89439 0.89774 0.90195 0.90841 0.91244 Alpha virt. eigenvalues -- 0.92127 0.92769 0.93762 0.93947 0.94281 Alpha virt. eigenvalues -- 0.95397 0.96033 0.96398 0.97174 0.97488 Alpha virt. eigenvalues -- 0.98499 0.98987 0.99433 1.00473 1.00911 Alpha virt. eigenvalues -- 1.01231 1.01705 1.02336 1.02871 1.03991 Alpha virt. eigenvalues -- 1.05119 1.05310 1.06318 1.06865 1.07625 Alpha virt. eigenvalues -- 1.08050 1.08763 1.09605 1.09702 1.10348 Alpha virt. eigenvalues -- 1.11594 1.12383 1.13164 1.13753 1.14487 Alpha virt. eigenvalues -- 1.15126 1.15625 1.17066 1.17446 1.18526 Alpha virt. eigenvalues -- 1.19550 1.20009 1.21085 1.21616 1.22376 Alpha virt. eigenvalues -- 1.23429 1.24230 1.24370 1.25508 1.26082 Alpha virt. eigenvalues -- 1.26613 1.27112 1.28996 1.29832 1.30659 Alpha virt. eigenvalues -- 1.31306 1.31717 1.33523 1.33608 1.34778 Alpha virt. eigenvalues -- 1.36186 1.36660 1.37745 1.38725 1.39513 Alpha virt. eigenvalues -- 1.40205 1.40826 1.42389 1.42639 1.43126 Alpha virt. eigenvalues -- 1.43783 1.44605 1.45625 1.45831 1.47240 Alpha virt. eigenvalues -- 1.47575 1.49035 1.49399 1.49967 1.50682 Alpha virt. eigenvalues -- 1.51044 1.51934 1.53570 1.54139 1.55036 Alpha virt. eigenvalues -- 1.55164 1.56295 1.56352 1.57132 1.58262 Alpha virt. eigenvalues -- 1.59994 1.60154 1.60319 1.60718 1.61393 Alpha virt. eigenvalues -- 1.62702 1.63076 1.63627 1.64531 1.65207 Alpha virt. eigenvalues -- 1.66367 1.66957 1.68513 1.68768 1.69559 Alpha virt. eigenvalues -- 1.70455 1.71124 1.71715 1.72293 1.74740 Alpha virt. eigenvalues -- 1.74863 1.75916 1.76520 1.77466 1.78173 Alpha virt. eigenvalues -- 1.78808 1.79747 1.80200 1.80770 1.80930 Alpha virt. eigenvalues -- 1.82033 1.82857 1.83375 1.84641 1.85196 Alpha virt. eigenvalues -- 1.87064 1.87296 1.88100 1.88371 1.89321 Alpha virt. eigenvalues -- 1.90398 1.91071 1.91781 1.93013 1.93471 Alpha virt. eigenvalues -- 1.93813 1.95459 1.96105 1.99059 2.00565 Alpha virt. eigenvalues -- 2.01166 2.02656 2.03187 2.03883 2.05551 Alpha virt. eigenvalues -- 2.06115 2.06580 2.08971 2.09396 2.10918 Alpha virt. eigenvalues -- 2.11156 2.12060 2.12602 2.13566 2.14204 Alpha virt. eigenvalues -- 2.15138 2.16392 2.16937 2.17836 2.18909 Alpha virt. eigenvalues -- 2.19257 2.20025 2.22278 2.22745 2.23031 Alpha virt. eigenvalues -- 2.25301 2.25618 2.28230 2.29808 2.31137 Alpha virt. eigenvalues -- 2.31173 2.32507 2.33085 2.33795 2.35096 Alpha virt. eigenvalues -- 2.36562 2.37786 2.38978 2.40087 2.41684 Alpha virt. eigenvalues -- 2.43566 2.43666 2.45294 2.46793 2.48434 Alpha virt. eigenvalues -- 2.49303 2.52293 2.53652 2.55493 2.56348 Alpha virt. eigenvalues -- 2.56999 2.58387 2.59916 2.61487 2.62740 Alpha virt. eigenvalues -- 2.64497 2.65482 2.69421 2.69938 2.72137 Alpha virt. eigenvalues -- 2.75127 2.75375 2.76299 2.78745 2.79390 Alpha virt. eigenvalues -- 2.81037 2.84015 2.85044 2.86622 2.87959 Alpha virt. eigenvalues -- 2.90538 2.92367 2.96231 2.97334 2.98795 Alpha virt. eigenvalues -- 3.01233 3.03222 3.04725 3.07099 3.10879 Alpha virt. eigenvalues -- 3.14307 3.15754 3.16538 3.19879 3.21502 Alpha virt. eigenvalues -- 3.22822 3.23231 3.24036 3.25089 3.26576 Alpha virt. eigenvalues -- 3.28511 3.30148 3.31598 3.33317 3.33781 Alpha virt. eigenvalues -- 3.34624 3.38502 3.39262 3.40740 3.43224 Alpha virt. eigenvalues -- 3.43618 3.44353 3.46832 3.46870 3.48858 Alpha virt. eigenvalues -- 3.49607 3.51555 3.52042 3.53908 3.55811 Alpha virt. eigenvalues -- 3.56877 3.57903 3.58707 3.59254 3.60298 Alpha virt. eigenvalues -- 3.62576 3.63916 3.66153 3.67960 3.68976 Alpha virt. eigenvalues -- 3.69628 3.70251 3.72718 3.73685 3.74302 Alpha virt. eigenvalues -- 3.75342 3.76557 3.77641 3.79187 3.79835 Alpha virt. eigenvalues -- 3.82052 3.82430 3.85400 3.85921 3.86758 Alpha virt. eigenvalues -- 3.88485 3.89835 3.90467 3.91729 3.92308 Alpha virt. eigenvalues -- 3.92991 3.94955 3.96737 3.97864 4.00894 Alpha virt. eigenvalues -- 4.01685 4.03770 4.04333 4.04570 4.06548 Alpha virt. eigenvalues -- 4.06704 4.08290 4.09191 4.10321 4.12423 Alpha virt. eigenvalues -- 4.13339 4.15656 4.17237 4.17712 4.19629 Alpha virt. eigenvalues -- 4.21737 4.23010 4.24002 4.25415 4.26125 Alpha virt. eigenvalues -- 4.29012 4.30551 4.33010 4.35341 4.36481 Alpha virt. eigenvalues -- 4.38396 4.39306 4.39657 4.40768 4.43498 Alpha virt. eigenvalues -- 4.44889 4.46670 4.47957 4.48241 4.49971 Alpha virt. eigenvalues -- 4.51830 4.52785 4.55161 4.55561 4.58263 Alpha virt. eigenvalues -- 4.59540 4.60617 4.61704 4.63776 4.63907 Alpha virt. eigenvalues -- 4.66986 4.67771 4.68760 4.70413 4.71536 Alpha virt. eigenvalues -- 4.73283 4.74061 4.74657 4.77026 4.78111 Alpha virt. eigenvalues -- 4.79978 4.81609 4.82324 4.85648 4.87955 Alpha virt. eigenvalues -- 4.90713 4.92418 4.94918 4.96809 4.98466 Alpha virt. eigenvalues -- 4.99358 5.00430 5.02020 5.02254 5.03823 Alpha virt. eigenvalues -- 5.04554 5.07570 5.09691 5.11653 5.12005 Alpha virt. eigenvalues -- 5.14375 5.17309 5.19170 5.20158 5.21166 Alpha virt. eigenvalues -- 5.21860 5.22740 5.23502 5.25946 5.28335 Alpha virt. eigenvalues -- 5.29667 5.30940 5.31407 5.32444 5.36252 Alpha virt. eigenvalues -- 5.37825 5.38837 5.41082 5.41529 5.48212 Alpha virt. eigenvalues -- 5.52251 5.53817 5.54896 5.56924 5.58158 Alpha virt. eigenvalues -- 5.62433 5.63662 5.68243 5.68373 5.70336 Alpha virt. eigenvalues -- 5.76618 5.82300 5.83673 5.84917 5.87137 Alpha virt. eigenvalues -- 5.90322 5.93298 5.94394 5.96511 5.99314 Alpha virt. eigenvalues -- 5.99816 6.03678 6.06398 6.07512 6.08086 Alpha virt. eigenvalues -- 6.15751 6.20688 6.21874 6.24195 6.26735 Alpha virt. eigenvalues -- 6.28870 6.29007 6.34625 6.40658 6.43157 Alpha virt. eigenvalues -- 6.44195 6.49159 6.50565 6.52517 6.54661 Alpha virt. eigenvalues -- 6.55785 6.59766 6.61008 6.63007 6.64463 Alpha virt. eigenvalues -- 6.65387 6.67376 6.69356 6.73921 6.75140 Alpha virt. eigenvalues -- 6.77343 6.79964 6.81153 6.88652 6.90680 Alpha virt. eigenvalues -- 6.92354 6.95858 6.97662 6.99830 7.00400 Alpha virt. eigenvalues -- 7.02401 7.08708 7.10733 7.15416 7.19773 Alpha virt. eigenvalues -- 7.21017 7.25155 7.25952 7.29127 7.34289 Alpha virt. eigenvalues -- 7.37241 7.46282 7.48340 7.60730 7.72275 Alpha virt. eigenvalues -- 7.81663 7.83058 7.97277 8.22364 8.31674 Alpha virt. eigenvalues -- 8.37495 13.50893 14.85204 15.15629 15.55348 Alpha virt. eigenvalues -- 17.45062 17.52280 17.64326 18.37593 19.12380 Beta occ. eigenvalues -- -19.36209 -19.31980 -19.31710 -19.30289 -10.36093 Beta occ. eigenvalues -- -10.35566 -10.29646 -10.29256 -10.29195 -1.27803 Beta occ. eigenvalues -- -1.24393 -1.03053 -0.96955 -0.88412 -0.83786 Beta occ. eigenvalues -- -0.80896 -0.72597 -0.68196 -0.63484 -0.61043 Beta occ. eigenvalues -- -0.60500 -0.56951 -0.55984 -0.54575 -0.51737 Beta occ. eigenvalues -- -0.51349 -0.49814 -0.49020 -0.48545 -0.45913 Beta occ. eigenvalues -- -0.45504 -0.43533 -0.42383 -0.39858 -0.36325 Beta occ. eigenvalues -- -0.34570 Beta virt. eigenvalues -- -0.02895 0.02460 0.03274 0.03673 0.04492 Beta virt. eigenvalues -- 0.05217 0.05665 0.05885 0.06272 0.06835 Beta virt. eigenvalues -- 0.08079 0.08624 0.09418 0.10270 0.11026 Beta virt. eigenvalues -- 0.11358 0.11569 0.11701 0.12614 0.12829 Beta virt. eigenvalues -- 0.13165 0.13616 0.13732 0.14286 0.14692 Beta virt. eigenvalues -- 0.15173 0.15379 0.15860 0.16406 0.17300 Beta virt. eigenvalues -- 0.17532 0.18348 0.18493 0.19467 0.19999 Beta virt. eigenvalues -- 0.20503 0.20605 0.21670 0.22006 0.22519 Beta virt. eigenvalues -- 0.23730 0.23815 0.23947 0.24616 0.25004 Beta virt. eigenvalues -- 0.25710 0.26303 0.27054 0.27911 0.28188 Beta virt. eigenvalues -- 0.28488 0.28654 0.29003 0.29938 0.30358 Beta virt. eigenvalues -- 0.30472 0.30818 0.31059 0.31794 0.32004 Beta virt. eigenvalues -- 0.32959 0.33229 0.33652 0.34042 0.34224 Beta virt. eigenvalues -- 0.35418 0.35731 0.36970 0.37407 0.37900 Beta virt. eigenvalues -- 0.38080 0.38646 0.38802 0.39277 0.39416 Beta virt. eigenvalues -- 0.40588 0.40705 0.40829 0.41204 0.41467 Beta virt. eigenvalues -- 0.41942 0.42453 0.42656 0.43348 0.43695 Beta virt. eigenvalues -- 0.44623 0.45247 0.45417 0.45736 0.46707 Beta virt. eigenvalues -- 0.47753 0.47947 0.48393 0.48748 0.50006 Beta virt. eigenvalues -- 0.50510 0.51384 0.51746 0.52164 0.53038 Beta virt. eigenvalues -- 0.53233 0.54163 0.54367 0.54886 0.55454 Beta virt. eigenvalues -- 0.56142 0.56857 0.57188 0.57366 0.57742 Beta virt. eigenvalues -- 0.58277 0.59868 0.60194 0.60728 0.60918 Beta virt. eigenvalues -- 0.62804 0.62951 0.63157 0.64004 0.64854 Beta virt. eigenvalues -- 0.65623 0.65973 0.66764 0.67611 0.68253 Beta virt. eigenvalues -- 0.68782 0.69795 0.70541 0.71234 0.72627 Beta virt. eigenvalues -- 0.73566 0.74474 0.74989 0.75687 0.76201 Beta virt. eigenvalues -- 0.77113 0.77658 0.78149 0.78569 0.79852 Beta virt. eigenvalues -- 0.80022 0.80756 0.80979 0.81918 0.82375 Beta virt. eigenvalues -- 0.83144 0.83302 0.83720 0.85219 0.85531 Beta virt. eigenvalues -- 0.86112 0.86900 0.87301 0.87738 0.88140 Beta virt. eigenvalues -- 0.88637 0.89478 0.89806 0.90322 0.90929 Beta virt. eigenvalues -- 0.91290 0.92195 0.92803 0.93823 0.94051 Beta virt. eigenvalues -- 0.94357 0.95432 0.96185 0.96452 0.97234 Beta virt. eigenvalues -- 0.97527 0.98527 0.99064 0.99640 1.00678 Beta virt. eigenvalues -- 1.00970 1.01296 1.01770 1.02364 1.02903 Beta virt. eigenvalues -- 1.04112 1.05196 1.05464 1.06403 1.06961 Beta virt. eigenvalues -- 1.07683 1.08067 1.08852 1.09696 1.09727 Beta virt. eigenvalues -- 1.10385 1.11656 1.12398 1.13189 1.13806 Beta virt. eigenvalues -- 1.14584 1.15155 1.15687 1.17128 1.17491 Beta virt. eigenvalues -- 1.18569 1.19568 1.20018 1.21169 1.21638 Beta virt. eigenvalues -- 1.22429 1.23482 1.24278 1.24396 1.25657 Beta virt. eigenvalues -- 1.26249 1.26682 1.27137 1.29026 1.29844 Beta virt. eigenvalues -- 1.30675 1.31338 1.31772 1.33636 1.33706 Beta virt. eigenvalues -- 1.34848 1.36328 1.36951 1.37832 1.38768 Beta virt. eigenvalues -- 1.39605 1.40232 1.40915 1.42533 1.42672 Beta virt. eigenvalues -- 1.43185 1.43941 1.44689 1.45679 1.45948 Beta virt. eigenvalues -- 1.47312 1.47650 1.49094 1.49710 1.50026 Beta virt. eigenvalues -- 1.50824 1.51078 1.51992 1.53632 1.54194 Beta virt. eigenvalues -- 1.55078 1.55282 1.56367 1.56418 1.57174 Beta virt. eigenvalues -- 1.58300 1.60001 1.60213 1.60340 1.60801 Beta virt. eigenvalues -- 1.61448 1.62724 1.63152 1.63655 1.64539 Beta virt. eigenvalues -- 1.65284 1.66424 1.67067 1.68585 1.68813 Beta virt. eigenvalues -- 1.69602 1.70474 1.71155 1.71809 1.72379 Beta virt. eigenvalues -- 1.74819 1.74950 1.76028 1.76583 1.77538 Beta virt. eigenvalues -- 1.78209 1.78874 1.79768 1.80227 1.80861 Beta virt. eigenvalues -- 1.81040 1.82073 1.82885 1.83433 1.84736 Beta virt. eigenvalues -- 1.85339 1.87162 1.87376 1.88163 1.88462 Beta virt. eigenvalues -- 1.89450 1.90452 1.91173 1.91864 1.93136 Beta virt. eigenvalues -- 1.93555 1.93970 1.95599 1.96195 1.99264 Beta virt. eigenvalues -- 2.00794 2.01371 2.02756 2.03343 2.04328 Beta virt. eigenvalues -- 2.05600 2.06238 2.07159 2.09520 2.09624 Beta virt. eigenvalues -- 2.11251 2.11643 2.12590 2.12760 2.13687 Beta virt. eigenvalues -- 2.14420 2.15310 2.16577 2.17215 2.18301 Beta virt. eigenvalues -- 2.19162 2.19657 2.20570 2.22570 2.23312 Beta virt. eigenvalues -- 2.23414 2.25557 2.26206 2.28496 2.30154 Beta virt. eigenvalues -- 2.31346 2.31444 2.32754 2.33296 2.33921 Beta virt. eigenvalues -- 2.35418 2.36835 2.37970 2.39102 2.40313 Beta virt. eigenvalues -- 2.41934 2.43705 2.44120 2.45418 2.47152 Beta virt. eigenvalues -- 2.48554 2.49488 2.52641 2.53751 2.55782 Beta virt. eigenvalues -- 2.56524 2.57090 2.58599 2.60119 2.61616 Beta virt. eigenvalues -- 2.62977 2.64686 2.65711 2.69963 2.70318 Beta virt. eigenvalues -- 2.72318 2.75348 2.75571 2.76347 2.78954 Beta virt. eigenvalues -- 2.79795 2.81344 2.84178 2.85317 2.86949 Beta virt. eigenvalues -- 2.88076 2.90788 2.92508 2.96410 2.97403 Beta virt. eigenvalues -- 2.99101 3.01454 3.03875 3.04939 3.07234 Beta virt. eigenvalues -- 3.11147 3.14366 3.15840 3.16656 3.19964 Beta virt. eigenvalues -- 3.21697 3.22961 3.23277 3.24120 3.25808 Beta virt. eigenvalues -- 3.27057 3.29392 3.30220 3.31885 3.33426 Beta virt. eigenvalues -- 3.33882 3.34750 3.38606 3.39406 3.40942 Beta virt. eigenvalues -- 3.43416 3.43660 3.44456 3.46957 3.47095 Beta virt. eigenvalues -- 3.48921 3.49692 3.51600 3.52077 3.53975 Beta virt. eigenvalues -- 3.55919 3.56993 3.58017 3.58721 3.59338 Beta virt. eigenvalues -- 3.60344 3.62624 3.63959 3.66203 3.68005 Beta virt. eigenvalues -- 3.68991 3.69658 3.70288 3.72759 3.73728 Beta virt. eigenvalues -- 3.74350 3.75372 3.76582 3.77656 3.79229 Beta virt. eigenvalues -- 3.79871 3.82121 3.82459 3.85449 3.85981 Beta virt. eigenvalues -- 3.86797 3.88547 3.89865 3.90625 3.91798 Beta virt. eigenvalues -- 3.92351 3.93063 3.95102 3.96806 3.97966 Beta virt. eigenvalues -- 4.00962 4.01828 4.03873 4.04354 4.04701 Beta virt. eigenvalues -- 4.06642 4.06772 4.08390 4.09376 4.10380 Beta virt. eigenvalues -- 4.12494 4.13378 4.15730 4.17410 4.17785 Beta virt. eigenvalues -- 4.19870 4.21901 4.23083 4.24053 4.25517 Beta virt. eigenvalues -- 4.26268 4.29145 4.30609 4.33255 4.35541 Beta virt. eigenvalues -- 4.36590 4.38503 4.39712 4.40130 4.41946 Beta virt. eigenvalues -- 4.43624 4.45778 4.46994 4.48022 4.48857 Beta virt. eigenvalues -- 4.50149 4.51969 4.52827 4.55213 4.55773 Beta virt. eigenvalues -- 4.58379 4.59707 4.60707 4.61817 4.63842 Beta virt. eigenvalues -- 4.64042 4.67405 4.68192 4.68949 4.70587 Beta virt. eigenvalues -- 4.71621 4.73353 4.74205 4.75595 4.77104 Beta virt. eigenvalues -- 4.78271 4.80441 4.81837 4.82410 4.85891 Beta virt. eigenvalues -- 4.88518 4.90817 4.92527 4.95002 4.96870 Beta virt. eigenvalues -- 4.98537 4.99458 5.00536 5.02126 5.02282 Beta virt. eigenvalues -- 5.03848 5.04639 5.07643 5.09734 5.11707 Beta virt. eigenvalues -- 5.12104 5.14390 5.17343 5.19209 5.20263 Beta virt. eigenvalues -- 5.21266 5.21908 5.22769 5.23545 5.26021 Beta virt. eigenvalues -- 5.28414 5.29692 5.31002 5.31470 5.32464 Beta virt. eigenvalues -- 5.36270 5.37917 5.38897 5.41119 5.41578 Beta virt. eigenvalues -- 5.48330 5.52302 5.53865 5.55052 5.56957 Beta virt. eigenvalues -- 5.58283 5.62493 5.63688 5.68300 5.68431 Beta virt. eigenvalues -- 5.70665 5.76876 5.82349 5.83901 5.84992 Beta virt. eigenvalues -- 5.87651 5.90868 5.93756 5.95051 5.97659 Beta virt. eigenvalues -- 5.99588 6.00143 6.03952 6.06710 6.07856 Beta virt. eigenvalues -- 6.08716 6.15818 6.22587 6.24330 6.27065 Beta virt. eigenvalues -- 6.27843 6.29091 6.30837 6.35339 6.40759 Beta virt. eigenvalues -- 6.43817 6.44838 6.50354 6.51950 6.53925 Beta virt. eigenvalues -- 6.55154 6.55936 6.60164 6.61930 6.64130 Beta virt. eigenvalues -- 6.64842 6.67125 6.67480 6.71332 6.74120 Beta virt. eigenvalues -- 6.75255 6.81079 6.82931 6.85137 6.88765 Beta virt. eigenvalues -- 6.90893 6.93752 6.95955 6.99893 7.01006 Beta virt. eigenvalues -- 7.02352 7.03817 7.08886 7.10972 7.18668 Beta virt. eigenvalues -- 7.20896 7.22317 7.25346 7.26946 7.31638 Beta virt. eigenvalues -- 7.34472 7.38729 7.47258 7.50462 7.60742 Beta virt. eigenvalues -- 7.72284 7.82422 7.83300 7.98513 8.22367 Beta virt. eigenvalues -- 8.32684 8.37516 13.53798 14.85485 15.16764 Beta virt. eigenvalues -- 15.55350 17.45048 17.52305 17.64330 18.37598 Beta virt. eigenvalues -- 19.12393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430206 0.311421 -0.028802 -0.040404 -0.000053 0.000627 2 C 0.311421 6.015415 0.380367 0.459011 -0.169217 -0.066163 3 H -0.028802 0.380367 0.409536 -0.002342 -0.017754 0.010533 4 H -0.040404 0.459011 -0.002342 0.478299 -0.048834 -0.055148 5 C -0.000053 -0.169217 -0.017754 -0.048834 5.899626 0.326587 6 H 0.000627 -0.066163 0.010533 -0.055148 0.326587 0.672858 7 C -0.007478 0.066402 -0.005617 -0.004492 -0.098913 -0.068372 8 H 0.009984 0.033168 0.006111 0.001011 -0.206581 -0.016442 9 H 0.017446 -0.030087 -0.040080 -0.009133 -0.056176 -0.005667 10 C -0.031521 -0.029321 0.011430 0.020584 0.037564 -0.039906 11 H -0.008235 0.017523 0.001584 0.006826 -0.013542 -0.005983 12 C 0.004413 0.000277 -0.001142 -0.004320 -0.034230 0.020107 13 H 0.015015 0.012200 -0.000661 -0.003660 -0.024560 -0.001581 14 H -0.001424 -0.002441 0.000451 0.000345 0.000530 -0.002012 15 H -0.001447 -0.005757 -0.000257 -0.000859 0.009341 0.005682 16 O -0.004143 0.011432 0.004252 0.027598 -0.219726 -0.091197 17 O -0.001597 -0.014759 -0.004040 -0.000374 -0.135035 0.037708 18 H 0.000335 -0.001223 -0.000375 -0.000436 -0.001524 0.019186 19 O 0.002981 0.006407 0.001380 -0.000821 -0.003177 0.003467 20 O -0.003541 -0.005696 -0.001536 -0.000143 0.013964 0.001541 7 8 9 10 11 12 1 H -0.007478 0.009984 0.017446 -0.031521 -0.008235 0.004413 2 C 0.066402 0.033168 -0.030087 -0.029321 0.017523 0.000277 3 H -0.005617 0.006111 -0.040080 0.011430 0.001584 -0.001142 4 H -0.004492 0.001011 -0.009133 0.020584 0.006826 -0.004320 5 C -0.098913 -0.206581 -0.056176 0.037564 -0.013542 -0.034230 6 H -0.068372 -0.016442 -0.005667 -0.039906 -0.005983 0.020107 7 C 5.979206 0.388451 0.386248 -0.133442 -0.073007 0.034566 8 H 0.388451 0.808503 -0.095783 -0.103252 0.005726 -0.028051 9 H 0.386248 -0.095783 0.801221 -0.246777 -0.036597 0.033165 10 C -0.133442 -0.103252 -0.246777 6.123552 0.311493 -0.200849 11 H -0.073007 0.005726 -0.036597 0.311493 0.623326 -0.069990 12 C 0.034566 -0.028051 0.033165 -0.200849 -0.069990 6.056842 13 H -0.003920 0.013687 0.009067 -0.029397 0.013173 0.303396 14 H -0.028975 -0.027574 0.003893 -0.002036 -0.000358 0.397466 15 H 0.006873 -0.011284 0.004124 -0.046772 -0.054420 0.472083 16 O 0.061654 0.024880 0.039749 -0.006449 0.001426 0.005030 17 O 0.053975 -0.054645 -0.012044 0.017574 0.002298 -0.005142 18 H 0.002163 0.006439 0.001039 0.000850 -0.000039 0.000881 19 O 0.053923 0.010812 0.016692 -0.142041 -0.077259 0.024106 20 O 0.034170 -0.009563 -0.012854 -0.119163 0.052372 -0.013498 13 14 15 16 17 18 1 H 0.015015 -0.001424 -0.001447 -0.004143 -0.001597 0.000335 2 C 0.012200 -0.002441 -0.005757 0.011432 -0.014759 -0.001223 3 H -0.000661 0.000451 -0.000257 0.004252 -0.004040 -0.000375 4 H -0.003660 0.000345 -0.000859 0.027598 -0.000374 -0.000436 5 C -0.024560 0.000530 0.009341 -0.219726 -0.135035 -0.001524 6 H -0.001581 -0.002012 0.005682 -0.091197 0.037708 0.019186 7 C -0.003920 -0.028975 0.006873 0.061654 0.053975 0.002163 8 H 0.013687 -0.027574 -0.011284 0.024880 -0.054645 0.006439 9 H 0.009067 0.003893 0.004124 0.039749 -0.012044 0.001039 10 C -0.029397 -0.002036 -0.046772 -0.006449 0.017574 0.000850 11 H 0.013173 -0.000358 -0.054420 0.001426 0.002298 -0.000039 12 C 0.303396 0.397466 0.472083 0.005030 -0.005142 0.000881 13 H 0.419690 -0.029095 -0.029851 0.003028 -0.001976 0.000102 14 H -0.029095 0.420321 -0.006798 0.000772 -0.000654 0.000090 15 H -0.029851 -0.006798 0.474055 0.000129 -0.000885 -0.000066 16 O 0.003028 0.000772 0.000129 8.800754 -0.139662 -0.004688 17 O -0.001976 -0.000654 -0.000885 -0.139662 8.381218 0.183401 18 H 0.000102 0.000090 -0.000066 -0.004688 0.183401 0.642074 19 O -0.002310 0.009666 0.031188 0.000304 -0.000226 -0.000080 20 O -0.001342 -0.004061 -0.004631 -0.000706 -0.000064 0.000015 19 20 1 H 0.002981 -0.003541 2 C 0.006407 -0.005696 3 H 0.001380 -0.001536 4 H -0.000821 -0.000143 5 C -0.003177 0.013964 6 H 0.003467 0.001541 7 C 0.053923 0.034170 8 H 0.010812 -0.009563 9 H 0.016692 -0.012854 10 C -0.142041 -0.119163 11 H -0.077259 0.052372 12 C 0.024106 -0.013498 13 H -0.002310 -0.001342 14 H 0.009666 -0.004061 15 H 0.031188 -0.004631 16 O 0.000304 -0.000706 17 O -0.000226 -0.000064 18 H -0.000080 0.000015 19 O 8.615463 -0.280951 20 O -0.280951 8.736355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001164 -0.000022 0.000029 0.000507 0.002460 -0.000084 2 C -0.000022 0.003391 0.000221 -0.001330 0.001484 0.000203 3 H 0.000029 0.000221 0.002864 -0.003388 0.002745 0.000859 4 H 0.000507 -0.001330 -0.003388 0.006334 -0.009224 -0.001783 5 C 0.002460 0.001484 0.002745 -0.009224 0.018397 0.010793 6 H -0.000084 0.000203 0.000859 -0.001783 0.010793 0.004994 7 C -0.002177 -0.003672 0.000551 0.003923 0.024250 -0.005355 8 H 0.000022 0.000162 -0.000201 0.000591 -0.010552 -0.002084 9 H -0.000184 -0.000802 -0.002203 0.002290 -0.017516 -0.003348 10 C 0.001351 0.000658 0.000081 -0.001254 -0.003595 0.002985 11 H 0.000524 0.001256 0.000031 -0.000469 -0.005712 -0.000157 12 C -0.000379 -0.000794 -0.000874 0.001540 -0.009726 -0.002806 13 H -0.000437 0.000146 -0.000256 0.000809 -0.001462 -0.001467 14 H 0.000282 0.000477 -0.000098 0.000099 -0.004817 -0.001335 15 H -0.000198 -0.000426 0.000024 -0.000049 0.002569 0.000850 16 O -0.000258 -0.000201 -0.000517 0.001524 -0.002561 -0.001301 17 O -0.000084 -0.000116 -0.000053 0.000321 0.000073 -0.000523 18 H 0.000006 0.000001 0.000004 -0.000044 -0.000355 0.000114 19 O -0.000387 -0.000430 -0.000075 0.000075 -0.001472 -0.000197 20 O 0.000301 0.000199 0.000269 -0.000037 0.004766 0.000243 7 8 9 10 11 12 1 H -0.002177 0.000022 -0.000184 0.001351 0.000524 -0.000379 2 C -0.003672 0.000162 -0.000802 0.000658 0.001256 -0.000794 3 H 0.000551 -0.000201 -0.002203 0.000081 0.000031 -0.000874 4 H 0.003923 0.000591 0.002290 -0.001254 -0.000469 0.001540 5 C 0.024250 -0.010552 -0.017516 -0.003595 -0.005712 -0.009726 6 H -0.005355 -0.002084 -0.003348 0.002985 -0.000157 -0.002806 7 C 0.031435 -0.019525 -0.024635 0.015090 0.001967 0.001914 8 H -0.019525 0.014706 0.009398 -0.003629 0.000493 0.002683 9 H -0.024635 0.009398 0.025121 0.000412 0.003223 0.004603 10 C 0.015090 -0.003629 0.000412 -0.024225 0.008646 -0.005581 11 H 0.001967 0.000493 0.003223 0.008646 0.001206 -0.003619 12 C 0.001914 0.002683 0.004603 -0.005581 -0.003619 0.011703 13 H -0.008259 0.001618 0.001142 0.005221 0.001034 -0.000684 14 H 0.001073 0.002518 0.001220 0.000975 0.000055 0.000411 15 H 0.004314 -0.001193 -0.000564 -0.010385 -0.000359 0.001609 16 O 0.000824 0.000323 0.000763 -0.000465 0.000139 0.000647 17 O -0.001416 0.000546 0.000667 0.000271 0.000059 0.000175 18 H 0.000341 0.000038 -0.000046 -0.000102 -0.000005 -0.000017 19 O -0.021985 0.016148 0.006277 -0.017116 -0.003990 0.008218 20 O 0.010032 -0.008528 -0.009408 0.016456 -0.005043 -0.002409 13 14 15 16 17 18 1 H -0.000437 0.000282 -0.000198 -0.000258 -0.000084 0.000006 2 C 0.000146 0.000477 -0.000426 -0.000201 -0.000116 0.000001 3 H -0.000256 -0.000098 0.000024 -0.000517 -0.000053 0.000004 4 H 0.000809 0.000099 -0.000049 0.001524 0.000321 -0.000044 5 C -0.001462 -0.004817 0.002569 -0.002561 0.000073 -0.000355 6 H -0.001467 -0.001335 0.000850 -0.001301 -0.000523 0.000114 7 C -0.008259 0.001073 0.004314 0.000824 -0.001416 0.000341 8 H 0.001618 0.002518 -0.001193 0.000323 0.000546 0.000038 9 H 0.001142 0.001220 -0.000564 0.000763 0.000667 -0.000046 10 C 0.005221 0.000975 -0.010385 -0.000465 0.000271 -0.000102 11 H 0.001034 0.000055 -0.000359 0.000139 0.000059 -0.000005 12 C -0.000684 0.000411 0.001609 0.000647 0.000175 -0.000017 13 H -0.001287 0.007231 -0.003131 -0.000023 0.000075 -0.000009 14 H 0.007231 -0.003075 -0.005518 0.000075 0.000091 0.000002 15 H -0.003131 -0.005518 0.009191 0.000004 -0.000027 0.000000 16 O -0.000023 0.000075 0.000004 0.002327 -0.000034 0.000026 17 O 0.000075 0.000091 -0.000027 -0.000034 -0.000089 0.000098 18 H -0.000009 0.000002 0.000000 0.000026 0.000098 -0.000068 19 O -0.000865 -0.000263 0.004292 -0.000055 0.000272 -0.000008 20 O 0.000306 -0.000180 -0.000410 0.000080 -0.000194 0.000004 19 20 1 H -0.000387 0.000301 2 C -0.000430 0.000199 3 H -0.000075 0.000269 4 H 0.000075 -0.000037 5 C -0.001472 0.004766 6 H -0.000197 0.000243 7 C -0.021985 0.010032 8 H 0.016148 -0.008528 9 H 0.006277 -0.009408 10 C -0.017116 0.016456 11 H -0.003990 -0.005043 12 C 0.008218 -0.002409 13 H -0.000865 0.000306 14 H -0.000263 -0.000180 15 H 0.004292 -0.000410 16 O -0.000055 0.000080 17 O 0.000272 -0.000194 18 H -0.000008 0.000004 19 O 0.464446 -0.163779 20 O -0.163779 0.864874 Mulliken charges and spin densities: 1 2 1 H 0.336217 0.000108 2 C -0.988959 0.000405 3 H 0.276959 0.000012 4 H 0.177294 0.000435 5 C 0.741710 0.000543 6 H 0.254175 0.000600 7 C -0.643415 0.008688 8 H 0.244405 0.003534 9 H 0.232554 -0.003588 10 C 0.607879 -0.014205 11 H 0.303684 -0.000720 12 C -0.995109 0.006613 13 H 0.338996 -0.000297 14 H 0.271895 -0.000777 15 H 0.159554 0.000595 16 O -0.514437 0.001318 17 O -0.305070 0.000110 18 H 0.151856 -0.000019 19 O -0.269524 0.289105 20 O -0.380666 0.707541 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.198488 0.000959 5 C 0.995886 0.001142 7 C -0.166456 0.008634 10 C 0.911564 -0.014925 12 C -0.224664 0.006134 16 O -0.514437 0.001318 17 O -0.153214 0.000091 19 O -0.269524 0.289105 20 O -0.380666 0.707541 Electronic spatial extent (au): = 1550.2325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1116 Y= 2.9658 Z= 2.3529 Tot= 4.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5372 YY= -55.3240 ZZ= -53.7695 XY= -2.4172 XZ= 0.8985 YZ= -1.5189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6603 YY= 0.5529 ZZ= 2.1074 XY= -2.4172 XZ= 0.8985 YZ= -1.5189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.6149 YYY= -5.0425 ZZZ= 1.2752 XYY= 0.1773 XXY= 7.8877 XXZ= 26.0950 XZZ= 7.2548 YZZ= -2.9875 YYZ= 0.3863 XYZ= -2.0928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1143.4566 YYYY= -366.5634 ZZZZ= -318.8433 XXXY= -59.4197 XXXZ= 55.3521 YYYX= 1.4352 YYYZ= -0.3713 ZZZX= 13.1963 ZZZY= -3.3141 XXYY= -264.4588 XXZZ= -245.9579 YYZZ= -112.6339 XXYZ= -21.6326 YYXZ= 4.3079 ZZXY= -9.0149 N-N= 4.920151754036D+02 E-N=-2.150882135009D+03 KE= 4.950181066837D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02308 -0.00823 -0.00770 2 C(13) 0.00022 0.25105 0.08958 0.08374 3 H(1) 0.00000 0.00406 0.00145 0.00135 4 H(1) 0.00002 0.09685 0.03456 0.03231 5 C(13) 0.00012 0.13332 0.04757 0.04447 6 H(1) 0.00005 0.22733 0.08112 0.07583 7 C(13) 0.00471 5.29881 1.89075 1.76749 8 H(1) -0.00014 -0.62496 -0.22300 -0.20846 9 H(1) -0.00023 -1.03329 -0.36870 -0.34467 10 C(13) -0.01052 -11.83207 -4.22197 -3.94675 11 H(1) 0.00275 12.27181 4.37889 4.09344 12 C(13) 0.00074 0.83418 0.29766 0.27825 13 H(1) -0.00033 -1.46729 -0.52357 -0.48944 14 H(1) -0.00012 -0.52776 -0.18832 -0.17604 15 H(1) -0.00010 -0.46309 -0.16524 -0.15447 16 O(17) 0.00047 -0.28438 -0.10147 -0.09486 17 O(17) 0.00000 -0.00091 -0.00033 -0.00030 18 H(1) 0.00000 0.00306 0.00109 0.00102 19 O(17) 0.04013 -24.32901 -8.68120 -8.11529 20 O(17) 0.03946 -23.91999 -8.53525 -7.97885 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000832 0.000845 -0.001677 2 Atom 0.001695 -0.000208 -0.001487 3 Atom 0.001717 -0.000551 -0.001166 4 Atom 0.000948 -0.000137 -0.000811 5 Atom 0.003105 -0.001143 -0.001962 6 Atom 0.001868 -0.000929 -0.000939 7 Atom 0.018790 -0.012321 -0.006469 8 Atom 0.007102 -0.003634 -0.003468 9 Atom 0.014287 -0.008786 -0.005502 10 Atom 0.006992 -0.002127 -0.004865 11 Atom -0.001759 0.010036 -0.008277 12 Atom -0.002124 -0.001728 0.003852 13 Atom -0.000614 0.000450 0.000164 14 Atom -0.001818 -0.003226 0.005043 15 Atom -0.004638 0.001117 0.003521 16 Atom 0.008119 -0.004091 -0.004028 17 Atom 0.001947 -0.001113 -0.000834 18 Atom 0.001082 -0.000633 -0.000449 19 Atom 0.189677 0.670972 -0.860649 20 Atom 0.362830 1.162017 -1.524847 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002454 0.000005 -0.000027 2 Atom 0.002065 -0.000243 -0.000213 3 Atom 0.001892 -0.001109 -0.000674 4 Atom 0.001078 -0.000076 -0.000057 5 Atom 0.002376 0.000642 0.000116 6 Atom 0.001447 0.001501 0.000724 7 Atom -0.006350 -0.010717 0.006802 8 Atom -0.003269 0.005088 -0.001697 9 Atom 0.001178 -0.001800 0.000908 10 Atom 0.012427 0.004938 0.006722 11 Atom 0.013854 0.000874 0.002228 12 Atom 0.003595 0.006516 0.005781 13 Atom 0.002216 0.002258 0.002656 14 Atom 0.001124 0.004455 0.002552 15 Atom 0.000569 0.000788 0.007122 16 Atom 0.000737 0.000039 -0.000192 17 Atom -0.000331 0.000708 0.000083 18 Atom -0.000119 0.000526 -0.000048 19 Atom -1.180209 0.009560 -0.002812 20 Atom -2.219460 -0.017365 -0.003367 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.899 -0.321 -0.300 -0.2170 0.2207 0.9509 1 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 0.6740 -0.6708 0.3096 Bcc 0.0033 1.757 0.627 0.586 0.7061 0.7081 -0.0032 Baa -0.0016 -0.210 -0.075 -0.070 -0.3825 0.6785 0.6272 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.3855 -0.4997 0.7757 Bcc 0.0030 0.408 0.146 0.136 0.8397 0.5385 -0.0704 Baa -0.0016 -0.875 -0.312 -0.292 -0.3531 0.8525 0.3855 3 H(1) Bbb -0.0015 -0.820 -0.293 -0.274 0.4269 -0.2199 0.8772 Bcc 0.0032 1.695 0.605 0.565 0.8325 0.4743 -0.2863 Baa -0.0008 -0.437 -0.156 -0.146 -0.2011 0.3931 0.8972 4 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.4856 0.7554 -0.4399 Bcc 0.0016 0.862 0.308 0.288 0.8507 0.5242 -0.0390 Baa -0.0023 -0.308 -0.110 -0.103 -0.3981 0.7703 0.4982 5 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 0.1229 -0.4934 0.8611 Bcc 0.0042 0.568 0.203 0.189 0.9091 0.4040 0.1017 Baa -0.0017 -0.887 -0.316 -0.296 -0.0833 -0.6122 0.7863 6 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 -0.5196 0.7000 0.4899 Bcc 0.0032 1.685 0.601 0.562 0.8503 0.3677 0.3765 Baa -0.0168 -2.256 -0.805 -0.753 -0.0235 0.8240 -0.5661 7 C(13) Bbb -0.0078 -1.047 -0.374 -0.349 0.4231 0.5213 0.7411 Bcc 0.0246 3.303 1.179 1.102 0.9058 -0.2222 -0.3609 Baa -0.0056 -3.005 -1.072 -1.002 -0.2844 0.3061 0.9085 8 H(1) Bbb -0.0045 -2.400 -0.856 -0.800 0.3462 0.9165 -0.2004 Bcc 0.0101 5.405 1.929 1.803 0.8940 -0.2575 0.3666 Baa -0.0091 -4.872 -1.738 -1.625 -0.0693 0.9591 -0.2743 9 H(1) Bbb -0.0054 -2.865 -1.022 -0.956 0.0710 0.2790 0.9577 Bcc 0.0145 7.737 2.761 2.581 0.9951 0.0469 -0.0874 Baa -0.0122 -1.639 -0.585 -0.547 -0.3956 0.7944 -0.4608 10 C(13) Bbb -0.0062 -0.828 -0.295 -0.276 -0.5186 0.2209 0.8260 Bcc 0.0184 2.467 0.880 0.823 0.7580 0.5657 0.3246 Baa -0.0110 -5.878 -2.097 -1.961 0.8104 -0.5536 0.1916 11 H(1) Bbb -0.0084 -4.470 -1.595 -1.491 -0.2061 0.0368 0.9778 Bcc 0.0194 10.347 3.692 3.452 0.5484 0.8320 0.0843 Baa -0.0063 -0.847 -0.302 -0.283 0.8211 0.0704 -0.5665 12 C(13) Bbb -0.0052 -0.700 -0.250 -0.233 -0.3116 0.8868 -0.3414 Bcc 0.0115 1.547 0.552 0.516 0.4783 0.4568 0.7501 Baa -0.0025 -1.343 -0.479 -0.448 0.7402 0.0476 -0.6707 13 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 -0.4454 0.7820 -0.4361 Bcc 0.0048 2.567 0.916 0.856 0.5037 0.6215 0.6000 Baa -0.0041 -2.182 -0.778 -0.728 0.6805 0.5489 -0.4854 14 H(1) Bbb -0.0038 -2.050 -0.732 -0.684 -0.5960 0.8000 0.0691 Bcc 0.0079 4.232 1.510 1.412 0.4262 0.2423 0.8716 Baa -0.0049 -2.629 -0.938 -0.877 0.3130 0.7116 -0.6290 15 H(1) Bbb -0.0047 -2.497 -0.891 -0.833 0.9473 -0.2812 0.1532 Bcc 0.0096 5.126 1.829 1.710 0.0678 0.6438 0.7621 Baa -0.0043 0.310 0.111 0.103 -0.0491 0.7938 0.6062 16 O(17) Bbb -0.0039 0.281 0.100 0.094 0.0346 -0.6052 0.7953 Bcc 0.0082 -0.591 -0.211 -0.197 0.9982 0.0600 0.0023 Baa -0.0012 0.090 0.032 0.030 0.2005 0.8338 -0.5144 17 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.1423 0.5442 0.8268 Bcc 0.0021 -0.155 -0.055 -0.052 0.9693 -0.0926 0.2278 Baa -0.0006 -0.344 -0.123 -0.115 -0.0272 0.9517 0.3057 18 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 -0.3025 -0.2993 0.9049 Bcc 0.0013 0.669 0.239 0.223 0.9528 -0.0678 0.2960 Baa -0.8610 62.304 22.232 20.782 -0.0521 -0.0383 0.9979 19 O(17) Bbb -0.7738 55.992 19.979 18.677 0.7728 0.6314 0.0646 Bcc 1.6348 -118.296 -42.211 -39.459 -0.6325 0.7745 -0.0033 Baa -1.5311 110.790 39.533 36.956 0.2881 0.2386 0.9274 20 O(17) Bbb -1.4865 107.560 38.380 35.878 0.7111 0.5954 -0.3740 Bcc 3.0176 -218.350 -77.913 -72.834 -0.6414 0.7672 0.0019 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.4839615 211,1.7622413288,1.669109493\C,1.2607554351,1.6525187115,0.9132837713\ H,1.0838420505,2.3878600816,0.1285073367\H,2.2210299956,1.8625192966,1 .3808174959\C,1.2454420264,0.2467854071,0.3428689211\H,1.3911218154,-0 .4827247138,1.1463555154\C,-0.0188941386,-0.0806182823,-0.4460588405\H ,0.0820742366,-1.0783200808,-0.8743936531\H,-0.1062778777,0.6303223589 ,-1.2688831142\C,-1.2956059318,-0.0317135937,0.3768759276\H,-1.4955899 556,0.9787079143,0.7337946515\C,-1.3600708647,-1.031648912,1.509907550 7\H,-0.6248902327,-0.7782167692,2.2726735303\H,-1.148362846,-2.0388893 719,1.1511061743\H,-2.345092889,-1.022816075,1.9732276113\O,2.38615235 36,0.1918495454,-0.5081778357\O,2.5630059918,-1.1569767816,-0.93318843 18\H,3.3792380551,-1.3876103991,-0.479134394\O,-2.4183705237,-0.359849 3515,-0.498313387\O,-2.7024562215,0.6113976867,-1.3135023228\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8646728\S2=0.754611\S2-1=0.\S2A=0.7 50014\RMSD=3.777e-09\RMSF=5.863e-06\Dipole=0.8398097,-0.2303504,1.4663 768\Quadrupole=-1.9531771,2.2180987,-0.2649216,-1.5081234,-1.2382507,0 .093576\PG=C01 [X(C5H11O4)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 2 days 9 hours 43 minutes 27.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:57:51 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-r021.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.4839615211,1.7622413288,1.669109493 C,0,1.2607554351,1.6525187115,0.9132837713 H,0,1.0838420505,2.3878600816,0.1285073367 H,0,2.2210299956,1.8625192966,1.3808174959 C,0,1.2454420264,0.2467854071,0.3428689211 H,0,1.3911218154,-0.4827247138,1.1463555154 C,0,-0.0188941386,-0.0806182823,-0.4460588405 H,0,0.0820742366,-1.0783200808,-0.8743936531 H,0,-0.1062778777,0.6303223589,-1.2688831142 C,0,-1.2956059318,-0.0317135937,0.3768759276 H,0,-1.4955899556,0.9787079143,0.7337946515 C,0,-1.3600708647,-1.031648912,1.5099075507 H,0,-0.6248902327,-0.7782167692,2.2726735303 H,0,-1.148362846,-2.0388893719,1.1511061743 H,0,-2.345092889,-1.022816075,1.9732276113 O,0,2.3861523536,0.1918495454,-0.5081778357 O,0,2.5630059918,-1.1569767816,-0.9331884318 H,0,3.3792380551,-1.3876103991,-0.479134394 O,0,-2.4183705237,-0.3598493515,-0.498313387 O,0,-2.7024562215,0.6113976867,-1.3135023228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.095 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5258 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4243 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5197 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5125 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4609 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4252 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4138 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1574 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3035 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8026 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6575 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4359 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8814 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6772 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.6147 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.285 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.831 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2688 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8263 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.4526 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.1564 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.9028 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6589 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.6726 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.1763 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.8448 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.3015 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0809 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.2688 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.5165 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.9971 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.8573 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.6114 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.3253 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.1069 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8658 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3052 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.0353 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0836 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.1703 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.963 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.6888 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.1331 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.9998 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.3484 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.3314 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.5353 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -54.1871 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.2063 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 59.0676 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -62.2352 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -59.879 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -177.0177 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 61.6796 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 59.1009 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -58.0378 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -179.3406 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 171.4752 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 54.5354 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.9296 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 64.6708 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -62.5181 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 179.8592 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -173.6783 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 59.1328 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -58.4899 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -56.5101 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 176.3009 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 58.6783 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 67.6687 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -52.1133 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -172.9765 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -59.5688 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -179.3508 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 59.786 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -173.1431 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 67.0749 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -53.7882 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -73.4878 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 45.5047 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 163.0688 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -111.8373 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483962 1.762241 1.669109 2 6 0 1.260755 1.652519 0.913284 3 1 0 1.083842 2.387860 0.128507 4 1 0 2.221030 1.862519 1.380817 5 6 0 1.245442 0.246785 0.342869 6 1 0 1.391122 -0.482725 1.146356 7 6 0 -0.018894 -0.080618 -0.446059 8 1 0 0.082074 -1.078320 -0.874394 9 1 0 -0.106278 0.630322 -1.268883 10 6 0 -1.295606 -0.031714 0.376876 11 1 0 -1.495590 0.978708 0.733795 12 6 0 -1.360071 -1.031649 1.509908 13 1 0 -0.624890 -0.778217 2.272674 14 1 0 -1.148363 -2.038889 1.151106 15 1 0 -2.345093 -1.022816 1.973228 16 8 0 2.386152 0.191850 -0.508178 17 8 0 2.563006 -1.156977 -0.933188 18 1 0 3.379238 -1.387610 -0.479134 19 8 0 -2.418371 -0.359849 -0.498313 20 8 0 -2.702456 0.611398 -1.313502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089367 0.000000 3 H 1.767685 1.089908 0.000000 4 H 1.763682 1.088492 1.771288 0.000000 5 C 2.152992 1.517133 2.157838 2.153997 0.000000 6 H 2.477112 2.151879 3.061159 2.498778 1.094988 7 C 2.850076 2.547367 2.763972 3.482890 1.525826 8 H 3.834020 3.470239 3.744830 4.278977 2.142675 9 H 3.203346 2.770472 2.541264 3.735717 2.138222 10 C 2.838134 3.107950 3.402616 4.118585 2.556490 11 H 2.325374 2.843181 3.000925 3.874664 2.863877 12 C 3.351361 3.798611 4.424253 4.606209 3.128110 13 H 2.836859 3.363343 4.188228 3.983485 2.876268 14 H 4.169101 4.414397 5.062071 5.160094 3.407031 15 H 3.981530 4.613354 5.176224 5.433745 4.142692 16 O 3.290143 2.328224 2.631320 2.527193 1.424261 17 O 4.429020 3.605354 3.985096 3.819545 2.309728 18 H 4.787394 3.958432 4.460073 3.919721 2.810698 19 O 4.198157 4.424726 4.495365 5.476686 3.807770 20 O 4.513720 4.663642 4.423942 5.750251 4.296790 6 7 8 9 10 6 H 0.000000 7 C 2.164629 0.000000 8 H 2.480276 1.090447 0.000000 9 H 3.051960 1.090923 1.763677 0.000000 10 C 2.830904 1.519739 2.135196 2.135724 0.000000 11 H 3.261763 2.166762 3.050682 2.462170 1.090108 12 C 2.828878 2.555194 2.786907 3.472150 1.512543 13 H 2.328135 2.871477 3.239428 3.846500 2.145035 14 H 2.978364 2.767934 2.557209 3.750597 2.156355 15 H 3.864546 3.485955 3.742081 4.272756 2.152219 16 O 2.045145 2.421228 2.656355 2.642563 3.793237 17 O 2.480410 2.839375 2.482875 3.229892 4.227455 18 H 2.722800 3.640965 3.335143 4.104215 4.942204 19 O 4.151176 2.416234 2.628661 2.630587 1.460900 20 O 4.899529 2.903937 3.286575 2.596631 2.291331 11 12 13 14 15 11 H 0.000000 12 C 2.159225 0.000000 13 H 2.492599 1.089280 0.000000 14 H 3.066041 1.089996 1.766701 0.000000 15 H 2.502788 1.088583 1.763120 1.772132 0.000000 16 O 4.150851 4.427618 4.211952 4.496912 5.478820 17 O 4.879773 4.623306 4.536925 4.346989 5.705672 18 H 5.552892 5.152091 4.896616 4.856029 6.238198 19 O 2.039939 2.367333 3.327157 2.674449 2.559963 20 O 2.404759 3.531748 4.371266 3.938721 3.687948 16 17 18 19 20 16 O 0.000000 17 O 1.425217 0.000000 18 H 1.865947 0.962077 0.000000 19 O 4.836105 5.063461 5.888032 0.000000 20 O 5.168995 5.567484 6.455944 1.299445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490325 2.341364 -0.710983 2 6 0 1.268970 1.626180 -0.973555 3 1 0 1.104143 1.299212 -2.000114 4 1 0 2.229673 2.134810 -0.917331 5 6 0 1.239391 0.443439 -0.023848 6 1 0 1.372977 0.789653 1.006341 7 6 0 -0.025375 -0.402444 -0.137832 8 1 0 0.065559 -1.262627 0.526163 9 1 0 -0.100808 -0.774711 -1.160495 10 6 0 -1.304906 0.342769 0.204312 11 1 0 -1.494394 1.146976 -0.506801 12 6 0 -1.386062 0.845553 1.628535 13 1 0 -0.651176 1.633658 1.787796 14 1 0 -1.184806 0.041227 2.336099 15 1 0 -2.372872 1.256559 1.834185 16 8 0 2.382980 -0.328984 -0.376108 17 8 0 2.545610 -1.357411 0.597099 18 1 0 3.357106 -1.074838 1.029786 19 8 0 -2.427754 -0.579105 0.050723 20 8 0 -2.696815 -0.817532 -1.198004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009330 0.8257779 0.8017866 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 492.0274798088 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 = 492.0151754036 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r021.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) = -497.864672759 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.10445571D+03 **** Warning!!: The largest beta MO coefficient is 0.10437605D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.37D+01 1.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D+01 3.48D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.04D-01 1.36D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-02 1.03D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-04 1.06D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-06 9.71D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-08 1.27D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-10 8.14D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-12 6.00D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-14 6.96D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.18D-15 3.44D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-15 3.22D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.02D-15 4.56D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.86D-15 3.94D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.76D-15 5.18D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.16D-15 3.34D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 6.51D-15 5.13D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 5.90D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 5.11D-15 5.18D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 4.81D-15 4.41D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.24D-15 6.24D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.24D-15 3.47D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 6.51D-15 4.73D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-15 4.44D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-15 4.88D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 6.70D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 7.32D-15 4.13D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 8.29D-15 4.85D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 5.26D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 7.08D-15 5.09D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 5.19D-15 3.65D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 4.08D-15 3.14D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 5.15D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 8.30D-15 5.50D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 5.82D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 8.08D-15 3.91D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 8.37D-15 3.97D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-14 5.98D-09. 2 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 552 with 63 vectors. Isotropic polarizability for W= 0.000000 83.42 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 -- -19.37103 -19.31984 -19.31970 -19.31710 -10.36058 Alpha occ. eigenvalues -- -10.35565 -10.29649 -10.29282 -10.29195 -1.30648 Alpha occ. eigenvalues -- -1.24398 -1.03072 -0.99356 -0.89414 -0.84639 Alpha occ. eigenvalues -- -0.80958 -0.73010 -0.68530 -0.63768 -0.62297 Alpha occ. eigenvalues -- -0.61367 -0.58304 -0.56939 -0.56103 -0.53574 Alpha occ. eigenvalues -- -0.51795 -0.50047 -0.49943 -0.49026 -0.46278 Alpha occ. eigenvalues -- -0.45838 -0.44617 -0.42583 -0.40194 -0.36921 Alpha occ. eigenvalues -- -0.36477 -0.35607 Alpha virt. eigenvalues -- 0.02455 0.03252 0.03674 0.04465 0.05176 Alpha virt. eigenvalues -- 0.05657 0.05874 0.06192 0.06770 0.08036 Alpha virt. eigenvalues -- 0.08549 0.09376 0.10263 0.11020 0.11343 Alpha virt. eigenvalues -- 0.11545 0.11679 0.12570 0.12814 0.13133 Alpha virt. eigenvalues -- 0.13511 0.13667 0.14157 0.14641 0.15074 Alpha virt. eigenvalues -- 0.15352 0.15764 0.16230 0.17283 0.17508 Alpha virt. eigenvalues -- 0.18334 0.18449 0.19362 0.19948 0.20418 Alpha virt. eigenvalues -- 0.20476 0.21648 0.21876 0.22439 0.23075 Alpha virt. eigenvalues -- 0.23773 0.23900 0.24564 0.24932 0.25458 Alpha virt. eigenvalues -- 0.26187 0.26976 0.27748 0.28164 0.28362 Alpha virt. eigenvalues -- 0.28435 0.28819 0.29874 0.30313 0.30343 Alpha virt. eigenvalues -- 0.30714 0.30956 0.31776 0.31958 0.32915 Alpha virt. eigenvalues -- 0.33179 0.33444 0.34027 0.34196 0.35389 Alpha virt. eigenvalues -- 0.35707 0.36932 0.37336 0.37856 0.38079 Alpha virt. eigenvalues -- 0.38640 0.38732 0.39260 0.39388 0.40570 Alpha virt. eigenvalues -- 0.40655 0.40804 0.41122 0.41438 0.41928 Alpha virt. eigenvalues -- 0.42440 0.42646 0.43297 0.43632 0.44596 Alpha virt. eigenvalues -- 0.45226 0.45391 0.45718 0.46675 0.47696 Alpha virt. eigenvalues -- 0.47921 0.48368 0.48724 0.49993 0.50485 Alpha virt. eigenvalues -- 0.51362 0.51732 0.52125 0.53011 0.53202 Alpha virt. eigenvalues -- 0.54112 0.54359 0.54838 0.55428 0.56134 Alpha virt. eigenvalues -- 0.56846 0.57160 0.57331 0.57714 0.58223 Alpha virt. eigenvalues -- 0.59836 0.60154 0.60705 0.60904 0.62748 Alpha virt. eigenvalues -- 0.62849 0.63121 0.63851 0.64833 0.65594 Alpha virt. eigenvalues -- 0.65911 0.66711 0.67596 0.68189 0.68735 Alpha virt. eigenvalues -- 0.69751 0.70524 0.71181 0.72536 0.73518 Alpha virt. eigenvalues -- 0.74404 0.74910 0.75600 0.76149 0.77064 Alpha virt. eigenvalues -- 0.77532 0.78034 0.78400 0.79647 0.79848 Alpha virt. eigenvalues -- 0.80723 0.80922 0.81771 0.82273 0.82872 Alpha virt. eigenvalues -- 0.83184 0.83636 0.85119 0.85494 0.86087 Alpha virt. eigenvalues -- 0.86793 0.87239 0.87560 0.88061 0.88572 Alpha virt. eigenvalues -- 0.89439 0.89774 0.90195 0.90841 0.91244 Alpha virt. eigenvalues -- 0.92127 0.92769 0.93762 0.93947 0.94281 Alpha virt. eigenvalues -- 0.95397 0.96033 0.96398 0.97174 0.97488 Alpha virt. eigenvalues -- 0.98499 0.98987 0.99433 1.00473 1.00911 Alpha virt. eigenvalues -- 1.01231 1.01705 1.02336 1.02871 1.03991 Alpha virt. eigenvalues -- 1.05119 1.05310 1.06318 1.06865 1.07625 Alpha virt. eigenvalues -- 1.08050 1.08763 1.09605 1.09702 1.10348 Alpha virt. eigenvalues -- 1.11594 1.12383 1.13164 1.13753 1.14487 Alpha virt. eigenvalues -- 1.15126 1.15625 1.17066 1.17446 1.18526 Alpha virt. eigenvalues -- 1.19550 1.20009 1.21085 1.21616 1.22376 Alpha virt. eigenvalues -- 1.23429 1.24230 1.24370 1.25508 1.26082 Alpha virt. eigenvalues -- 1.26613 1.27112 1.28996 1.29832 1.30659 Alpha virt. eigenvalues -- 1.31306 1.31717 1.33523 1.33608 1.34778 Alpha virt. eigenvalues -- 1.36186 1.36660 1.37745 1.38725 1.39513 Alpha virt. eigenvalues -- 1.40205 1.40826 1.42389 1.42639 1.43126 Alpha virt. eigenvalues -- 1.43783 1.44605 1.45625 1.45831 1.47240 Alpha virt. eigenvalues -- 1.47575 1.49035 1.49399 1.49967 1.50682 Alpha virt. eigenvalues -- 1.51044 1.51934 1.53570 1.54139 1.55036 Alpha virt. eigenvalues -- 1.55164 1.56295 1.56352 1.57132 1.58262 Alpha virt. eigenvalues -- 1.59994 1.60154 1.60319 1.60718 1.61393 Alpha virt. eigenvalues -- 1.62702 1.63076 1.63627 1.64532 1.65207 Alpha virt. eigenvalues -- 1.66367 1.66957 1.68513 1.68768 1.69559 Alpha virt. eigenvalues -- 1.70455 1.71124 1.71715 1.72293 1.74740 Alpha virt. eigenvalues -- 1.74863 1.75916 1.76520 1.77466 1.78173 Alpha virt. eigenvalues -- 1.78808 1.79747 1.80200 1.80770 1.80930 Alpha virt. eigenvalues -- 1.82033 1.82857 1.83375 1.84641 1.85196 Alpha virt. eigenvalues -- 1.87064 1.87296 1.88100 1.88371 1.89321 Alpha virt. eigenvalues -- 1.90398 1.91071 1.91781 1.93013 1.93471 Alpha virt. eigenvalues -- 1.93813 1.95459 1.96105 1.99059 2.00565 Alpha virt. eigenvalues -- 2.01166 2.02656 2.03187 2.03883 2.05551 Alpha virt. eigenvalues -- 2.06115 2.06580 2.08971 2.09396 2.10918 Alpha virt. eigenvalues -- 2.11156 2.12060 2.12602 2.13566 2.14204 Alpha virt. eigenvalues -- 2.15138 2.16392 2.16937 2.17836 2.18909 Alpha virt. eigenvalues -- 2.19257 2.20025 2.22278 2.22745 2.23031 Alpha virt. eigenvalues -- 2.25301 2.25618 2.28230 2.29808 2.31137 Alpha virt. eigenvalues -- 2.31173 2.32507 2.33085 2.33795 2.35096 Alpha virt. eigenvalues -- 2.36562 2.37786 2.38978 2.40087 2.41684 Alpha virt. eigenvalues -- 2.43566 2.43666 2.45294 2.46793 2.48434 Alpha virt. eigenvalues -- 2.49303 2.52293 2.53652 2.55493 2.56348 Alpha virt. eigenvalues -- 2.56999 2.58387 2.59916 2.61487 2.62740 Alpha virt. eigenvalues -- 2.64497 2.65482 2.69421 2.69938 2.72137 Alpha virt. eigenvalues -- 2.75127 2.75375 2.76299 2.78745 2.79390 Alpha virt. eigenvalues -- 2.81037 2.84015 2.85044 2.86622 2.87959 Alpha virt. eigenvalues -- 2.90538 2.92367 2.96231 2.97334 2.98795 Alpha virt. eigenvalues -- 3.01233 3.03222 3.04725 3.07099 3.10879 Alpha virt. eigenvalues -- 3.14307 3.15754 3.16538 3.19879 3.21502 Alpha virt. eigenvalues -- 3.22822 3.23231 3.24036 3.25089 3.26576 Alpha virt. eigenvalues -- 3.28511 3.30148 3.31598 3.33317 3.33781 Alpha virt. eigenvalues -- 3.34624 3.38502 3.39262 3.40740 3.43224 Alpha virt. eigenvalues -- 3.43618 3.44353 3.46832 3.46870 3.48858 Alpha virt. eigenvalues -- 3.49607 3.51555 3.52042 3.53908 3.55811 Alpha virt. eigenvalues -- 3.56877 3.57903 3.58707 3.59254 3.60298 Alpha virt. eigenvalues -- 3.62576 3.63916 3.66153 3.67960 3.68976 Alpha virt. eigenvalues -- 3.69628 3.70251 3.72718 3.73685 3.74302 Alpha virt. eigenvalues -- 3.75342 3.76557 3.77641 3.79187 3.79835 Alpha virt. eigenvalues -- 3.82052 3.82430 3.85400 3.85921 3.86758 Alpha virt. eigenvalues -- 3.88485 3.89835 3.90467 3.91729 3.92308 Alpha virt. eigenvalues -- 3.92991 3.94955 3.96737 3.97864 4.00894 Alpha virt. eigenvalues -- 4.01685 4.03770 4.04333 4.04570 4.06548 Alpha virt. eigenvalues -- 4.06704 4.08290 4.09191 4.10321 4.12423 Alpha virt. eigenvalues -- 4.13339 4.15656 4.17237 4.17712 4.19629 Alpha virt. eigenvalues -- 4.21737 4.23010 4.24002 4.25415 4.26125 Alpha virt. eigenvalues -- 4.29012 4.30551 4.33010 4.35341 4.36481 Alpha virt. eigenvalues -- 4.38396 4.39306 4.39657 4.40768 4.43498 Alpha virt. eigenvalues -- 4.44889 4.46670 4.47957 4.48241 4.49971 Alpha virt. eigenvalues -- 4.51830 4.52785 4.55161 4.55561 4.58263 Alpha virt. eigenvalues -- 4.59540 4.60617 4.61704 4.63776 4.63907 Alpha virt. eigenvalues -- 4.66986 4.67771 4.68760 4.70413 4.71536 Alpha virt. eigenvalues -- 4.73283 4.74061 4.74657 4.77026 4.78111 Alpha virt. eigenvalues -- 4.79978 4.81609 4.82324 4.85648 4.87955 Alpha virt. eigenvalues -- 4.90713 4.92418 4.94918 4.96809 4.98466 Alpha virt. eigenvalues -- 4.99358 5.00430 5.02020 5.02254 5.03823 Alpha virt. eigenvalues -- 5.04554 5.07570 5.09691 5.11653 5.12005 Alpha virt. eigenvalues -- 5.14375 5.17309 5.19170 5.20158 5.21166 Alpha virt. eigenvalues -- 5.21860 5.22740 5.23502 5.25946 5.28335 Alpha virt. eigenvalues -- 5.29667 5.30940 5.31407 5.32444 5.36252 Alpha virt. eigenvalues -- 5.37825 5.38837 5.41082 5.41529 5.48212 Alpha virt. eigenvalues -- 5.52251 5.53817 5.54896 5.56924 5.58158 Alpha virt. eigenvalues -- 5.62433 5.63662 5.68243 5.68373 5.70336 Alpha virt. eigenvalues -- 5.76618 5.82300 5.83673 5.84917 5.87137 Alpha virt. eigenvalues -- 5.90322 5.93298 5.94394 5.96511 5.99314 Alpha virt. eigenvalues -- 5.99816 6.03678 6.06398 6.07512 6.08086 Alpha virt. eigenvalues -- 6.15751 6.20688 6.21874 6.24195 6.26735 Alpha virt. eigenvalues -- 6.28870 6.29007 6.34625 6.40658 6.43157 Alpha virt. eigenvalues -- 6.44195 6.49159 6.50565 6.52517 6.54661 Alpha virt. eigenvalues -- 6.55785 6.59766 6.61008 6.63007 6.64463 Alpha virt. eigenvalues -- 6.65387 6.67376 6.69356 6.73921 6.75140 Alpha virt. eigenvalues -- 6.77343 6.79964 6.81153 6.88652 6.90680 Alpha virt. eigenvalues -- 6.92354 6.95858 6.97662 6.99830 7.00400 Alpha virt. eigenvalues -- 7.02401 7.08708 7.10733 7.15416 7.19773 Alpha virt. eigenvalues -- 7.21017 7.25155 7.25952 7.29127 7.34289 Alpha virt. eigenvalues -- 7.37241 7.46282 7.48340 7.60730 7.72275 Alpha virt. eigenvalues -- 7.81663 7.83058 7.97277 8.22364 8.31674 Alpha virt. eigenvalues -- 8.37495 13.50893 14.85204 15.15629 15.55348 Alpha virt. eigenvalues -- 17.45062 17.52280 17.64326 18.37593 19.12380 Beta occ. eigenvalues -- -19.36209 -19.31980 -19.31710 -19.30289 -10.36093 Beta occ. eigenvalues -- -10.35566 -10.29646 -10.29256 -10.29195 -1.27803 Beta occ. eigenvalues -- -1.24393 -1.03053 -0.96955 -0.88412 -0.83786 Beta occ. eigenvalues -- -0.80896 -0.72597 -0.68196 -0.63484 -0.61043 Beta occ. eigenvalues -- -0.60500 -0.56951 -0.55984 -0.54575 -0.51737 Beta occ. eigenvalues -- -0.51349 -0.49814 -0.49020 -0.48545 -0.45913 Beta occ. eigenvalues -- -0.45504 -0.43533 -0.42383 -0.39858 -0.36325 Beta occ. eigenvalues -- -0.34570 Beta virt. eigenvalues -- -0.02895 0.02460 0.03274 0.03673 0.04492 Beta virt. eigenvalues -- 0.05217 0.05665 0.05885 0.06272 0.06835 Beta virt. eigenvalues -- 0.08079 0.08624 0.09418 0.10270 0.11026 Beta virt. eigenvalues -- 0.11358 0.11569 0.11701 0.12614 0.12829 Beta virt. eigenvalues -- 0.13165 0.13616 0.13732 0.14286 0.14692 Beta virt. eigenvalues -- 0.15173 0.15379 0.15860 0.16406 0.17300 Beta virt. eigenvalues -- 0.17532 0.18348 0.18493 0.19467 0.19999 Beta virt. eigenvalues -- 0.20503 0.20605 0.21670 0.22006 0.22519 Beta virt. eigenvalues -- 0.23730 0.23815 0.23947 0.24616 0.25004 Beta virt. eigenvalues -- 0.25710 0.26303 0.27054 0.27911 0.28188 Beta virt. eigenvalues -- 0.28488 0.28654 0.29003 0.29938 0.30358 Beta virt. eigenvalues -- 0.30472 0.30818 0.31059 0.31794 0.32004 Beta virt. eigenvalues -- 0.32959 0.33229 0.33652 0.34042 0.34224 Beta virt. eigenvalues -- 0.35418 0.35731 0.36970 0.37407 0.37900 Beta virt. eigenvalues -- 0.38080 0.38646 0.38802 0.39277 0.39416 Beta virt. eigenvalues -- 0.40588 0.40705 0.40829 0.41204 0.41467 Beta virt. eigenvalues -- 0.41942 0.42453 0.42656 0.43348 0.43695 Beta virt. eigenvalues -- 0.44623 0.45247 0.45417 0.45736 0.46707 Beta virt. eigenvalues -- 0.47753 0.47947 0.48393 0.48748 0.50006 Beta virt. eigenvalues -- 0.50510 0.51384 0.51746 0.52164 0.53038 Beta virt. eigenvalues -- 0.53233 0.54163 0.54367 0.54886 0.55454 Beta virt. eigenvalues -- 0.56142 0.56857 0.57188 0.57366 0.57742 Beta virt. eigenvalues -- 0.58277 0.59868 0.60194 0.60728 0.60918 Beta virt. eigenvalues -- 0.62804 0.62951 0.63157 0.64004 0.64854 Beta virt. eigenvalues -- 0.65623 0.65973 0.66764 0.67611 0.68253 Beta virt. eigenvalues -- 0.68782 0.69795 0.70541 0.71234 0.72627 Beta virt. eigenvalues -- 0.73566 0.74474 0.74989 0.75687 0.76201 Beta virt. eigenvalues -- 0.77113 0.77658 0.78149 0.78569 0.79852 Beta virt. eigenvalues -- 0.80022 0.80756 0.80979 0.81918 0.82375 Beta virt. eigenvalues -- 0.83144 0.83302 0.83720 0.85219 0.85531 Beta virt. eigenvalues -- 0.86112 0.86900 0.87301 0.87738 0.88140 Beta virt. eigenvalues -- 0.88637 0.89478 0.89806 0.90322 0.90929 Beta virt. eigenvalues -- 0.91290 0.92195 0.92803 0.93823 0.94051 Beta virt. eigenvalues -- 0.94357 0.95432 0.96185 0.96452 0.97234 Beta virt. eigenvalues -- 0.97527 0.98527 0.99064 0.99640 1.00678 Beta virt. eigenvalues -- 1.00970 1.01296 1.01770 1.02364 1.02903 Beta virt. eigenvalues -- 1.04112 1.05196 1.05464 1.06403 1.06961 Beta virt. eigenvalues -- 1.07683 1.08067 1.08852 1.09696 1.09727 Beta virt. eigenvalues -- 1.10385 1.11656 1.12398 1.13189 1.13806 Beta virt. eigenvalues -- 1.14584 1.15155 1.15687 1.17128 1.17491 Beta virt. eigenvalues -- 1.18569 1.19568 1.20018 1.21169 1.21638 Beta virt. eigenvalues -- 1.22429 1.23482 1.24278 1.24396 1.25657 Beta virt. eigenvalues -- 1.26249 1.26682 1.27137 1.29026 1.29844 Beta virt. eigenvalues -- 1.30675 1.31338 1.31772 1.33636 1.33706 Beta virt. eigenvalues -- 1.34848 1.36328 1.36951 1.37832 1.38768 Beta virt. eigenvalues -- 1.39605 1.40232 1.40915 1.42533 1.42672 Beta virt. eigenvalues -- 1.43185 1.43941 1.44689 1.45679 1.45948 Beta virt. eigenvalues -- 1.47312 1.47650 1.49094 1.49710 1.50026 Beta virt. eigenvalues -- 1.50824 1.51078 1.51992 1.53632 1.54194 Beta virt. eigenvalues -- 1.55078 1.55282 1.56367 1.56418 1.57174 Beta virt. eigenvalues -- 1.58300 1.60001 1.60213 1.60340 1.60801 Beta virt. eigenvalues -- 1.61448 1.62724 1.63152 1.63655 1.64539 Beta virt. eigenvalues -- 1.65284 1.66424 1.67067 1.68585 1.68813 Beta virt. eigenvalues -- 1.69602 1.70474 1.71155 1.71809 1.72379 Beta virt. eigenvalues -- 1.74819 1.74950 1.76028 1.76583 1.77538 Beta virt. eigenvalues -- 1.78209 1.78874 1.79768 1.80227 1.80861 Beta virt. eigenvalues -- 1.81040 1.82073 1.82885 1.83433 1.84736 Beta virt. eigenvalues -- 1.85339 1.87162 1.87376 1.88163 1.88462 Beta virt. eigenvalues -- 1.89450 1.90452 1.91173 1.91864 1.93136 Beta virt. eigenvalues -- 1.93555 1.93970 1.95599 1.96195 1.99264 Beta virt. eigenvalues -- 2.00794 2.01371 2.02756 2.03343 2.04328 Beta virt. eigenvalues -- 2.05600 2.06238 2.07159 2.09520 2.09624 Beta virt. eigenvalues -- 2.11251 2.11643 2.12590 2.12760 2.13687 Beta virt. eigenvalues -- 2.14420 2.15310 2.16577 2.17215 2.18301 Beta virt. eigenvalues -- 2.19162 2.19657 2.20570 2.22570 2.23312 Beta virt. eigenvalues -- 2.23414 2.25557 2.26206 2.28496 2.30154 Beta virt. eigenvalues -- 2.31346 2.31444 2.32754 2.33296 2.33921 Beta virt. eigenvalues -- 2.35418 2.36835 2.37970 2.39102 2.40313 Beta virt. eigenvalues -- 2.41934 2.43705 2.44120 2.45418 2.47152 Beta virt. eigenvalues -- 2.48554 2.49488 2.52641 2.53751 2.55782 Beta virt. eigenvalues -- 2.56524 2.57090 2.58599 2.60119 2.61616 Beta virt. eigenvalues -- 2.62977 2.64686 2.65711 2.69963 2.70318 Beta virt. eigenvalues -- 2.72318 2.75348 2.75571 2.76347 2.78954 Beta virt. eigenvalues -- 2.79795 2.81344 2.84178 2.85317 2.86949 Beta virt. eigenvalues -- 2.88076 2.90788 2.92508 2.96410 2.97403 Beta virt. eigenvalues -- 2.99101 3.01454 3.03875 3.04939 3.07234 Beta virt. eigenvalues -- 3.11147 3.14366 3.15840 3.16656 3.19964 Beta virt. eigenvalues -- 3.21697 3.22961 3.23277 3.24120 3.25808 Beta virt. eigenvalues -- 3.27057 3.29392 3.30220 3.31885 3.33426 Beta virt. eigenvalues -- 3.33882 3.34750 3.38606 3.39406 3.40942 Beta virt. eigenvalues -- 3.43416 3.43660 3.44456 3.46957 3.47095 Beta virt. eigenvalues -- 3.48921 3.49692 3.51600 3.52077 3.53975 Beta virt. eigenvalues -- 3.55919 3.56993 3.58017 3.58721 3.59338 Beta virt. eigenvalues -- 3.60344 3.62624 3.63959 3.66203 3.68005 Beta virt. eigenvalues -- 3.68991 3.69658 3.70288 3.72759 3.73728 Beta virt. eigenvalues -- 3.74350 3.75372 3.76582 3.77656 3.79229 Beta virt. eigenvalues -- 3.79871 3.82121 3.82459 3.85449 3.85981 Beta virt. eigenvalues -- 3.86797 3.88547 3.89865 3.90625 3.91798 Beta virt. eigenvalues -- 3.92351 3.93063 3.95102 3.96806 3.97966 Beta virt. eigenvalues -- 4.00962 4.01828 4.03873 4.04354 4.04701 Beta virt. eigenvalues -- 4.06642 4.06772 4.08390 4.09376 4.10380 Beta virt. eigenvalues -- 4.12494 4.13378 4.15730 4.17410 4.17785 Beta virt. eigenvalues -- 4.19870 4.21901 4.23083 4.24053 4.25517 Beta virt. eigenvalues -- 4.26268 4.29145 4.30609 4.33255 4.35541 Beta virt. eigenvalues -- 4.36590 4.38503 4.39712 4.40130 4.41946 Beta virt. eigenvalues -- 4.43624 4.45778 4.46994 4.48022 4.48857 Beta virt. eigenvalues -- 4.50149 4.51969 4.52827 4.55213 4.55773 Beta virt. eigenvalues -- 4.58379 4.59707 4.60707 4.61817 4.63842 Beta virt. eigenvalues -- 4.64042 4.67405 4.68192 4.68949 4.70587 Beta virt. eigenvalues -- 4.71621 4.73353 4.74205 4.75595 4.77104 Beta virt. eigenvalues -- 4.78271 4.80441 4.81837 4.82410 4.85891 Beta virt. eigenvalues -- 4.88518 4.90817 4.92527 4.95002 4.96870 Beta virt. eigenvalues -- 4.98537 4.99458 5.00536 5.02126 5.02282 Beta virt. eigenvalues -- 5.03848 5.04639 5.07643 5.09734 5.11707 Beta virt. eigenvalues -- 5.12104 5.14390 5.17343 5.19209 5.20263 Beta virt. eigenvalues -- 5.21266 5.21908 5.22769 5.23545 5.26021 Beta virt. eigenvalues -- 5.28414 5.29692 5.31002 5.31470 5.32464 Beta virt. eigenvalues -- 5.36270 5.37917 5.38897 5.41119 5.41578 Beta virt. eigenvalues -- 5.48330 5.52302 5.53865 5.55052 5.56957 Beta virt. eigenvalues -- 5.58283 5.62493 5.63688 5.68300 5.68431 Beta virt. eigenvalues -- 5.70665 5.76876 5.82349 5.83901 5.84992 Beta virt. eigenvalues -- 5.87651 5.90868 5.93756 5.95051 5.97659 Beta virt. eigenvalues -- 5.99588 6.00143 6.03952 6.06710 6.07856 Beta virt. eigenvalues -- 6.08716 6.15818 6.22587 6.24330 6.27065 Beta virt. eigenvalues -- 6.27843 6.29091 6.30837 6.35339 6.40759 Beta virt. eigenvalues -- 6.43817 6.44838 6.50354 6.51950 6.53925 Beta virt. eigenvalues -- 6.55154 6.55936 6.60164 6.61930 6.64130 Beta virt. eigenvalues -- 6.64842 6.67125 6.67480 6.71332 6.74120 Beta virt. eigenvalues -- 6.75255 6.81079 6.82931 6.85137 6.88765 Beta virt. eigenvalues -- 6.90893 6.93752 6.95955 6.99893 7.01006 Beta virt. eigenvalues -- 7.02352 7.03817 7.08886 7.10972 7.18668 Beta virt. eigenvalues -- 7.20896 7.22317 7.25346 7.26946 7.31638 Beta virt. eigenvalues -- 7.34472 7.38729 7.47258 7.50462 7.60742 Beta virt. eigenvalues -- 7.72284 7.82422 7.83300 7.98513 8.22367 Beta virt. eigenvalues -- 8.32684 8.37516 13.53798 14.85485 15.16764 Beta virt. eigenvalues -- 15.55350 17.45048 17.52305 17.64330 18.37598 Beta virt. eigenvalues -- 19.12393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430206 0.311421 -0.028802 -0.040404 -0.000053 0.000627 2 C 0.311421 6.015415 0.380367 0.459011 -0.169218 -0.066163 3 H -0.028802 0.380367 0.409536 -0.002342 -0.017754 0.010533 4 H -0.040404 0.459011 -0.002342 0.478299 -0.048834 -0.055148 5 C -0.000053 -0.169218 -0.017754 -0.048834 5.899626 0.326587 6 H 0.000627 -0.066163 0.010533 -0.055148 0.326587 0.672858 7 C -0.007478 0.066402 -0.005617 -0.004492 -0.098913 -0.068372 8 H 0.009984 0.033168 0.006111 0.001011 -0.206581 -0.016442 9 H 0.017446 -0.030087 -0.040080 -0.009133 -0.056176 -0.005667 10 C -0.031521 -0.029321 0.011430 0.020584 0.037564 -0.039906 11 H -0.008235 0.017523 0.001584 0.006826 -0.013542 -0.005983 12 C 0.004413 0.000277 -0.001142 -0.004320 -0.034230 0.020107 13 H 0.015015 0.012200 -0.000661 -0.003660 -0.024560 -0.001581 14 H -0.001424 -0.002441 0.000451 0.000345 0.000530 -0.002012 15 H -0.001447 -0.005757 -0.000257 -0.000859 0.009341 0.005682 16 O -0.004143 0.011432 0.004252 0.027598 -0.219726 -0.091197 17 O -0.001597 -0.014759 -0.004040 -0.000374 -0.135035 0.037708 18 H 0.000335 -0.001223 -0.000375 -0.000436 -0.001524 0.019186 19 O 0.002981 0.006407 0.001380 -0.000821 -0.003177 0.003467 20 O -0.003541 -0.005696 -0.001536 -0.000143 0.013964 0.001541 7 8 9 10 11 12 1 H -0.007478 0.009984 0.017446 -0.031521 -0.008235 0.004413 2 C 0.066402 0.033168 -0.030087 -0.029321 0.017523 0.000277 3 H -0.005617 0.006111 -0.040080 0.011430 0.001584 -0.001142 4 H -0.004492 0.001011 -0.009133 0.020584 0.006826 -0.004320 5 C -0.098913 -0.206581 -0.056176 0.037564 -0.013542 -0.034230 6 H -0.068372 -0.016442 -0.005667 -0.039906 -0.005983 0.020107 7 C 5.979206 0.388451 0.386248 -0.133443 -0.073007 0.034566 8 H 0.388451 0.808503 -0.095783 -0.103252 0.005726 -0.028051 9 H 0.386248 -0.095783 0.801221 -0.246777 -0.036597 0.033165 10 C -0.133443 -0.103252 -0.246777 6.123553 0.311493 -0.200849 11 H -0.073007 0.005726 -0.036597 0.311493 0.623326 -0.069990 12 C 0.034566 -0.028051 0.033165 -0.200849 -0.069990 6.056842 13 H -0.003920 0.013687 0.009067 -0.029397 0.013173 0.303396 14 H -0.028975 -0.027574 0.003893 -0.002036 -0.000358 0.397466 15 H 0.006873 -0.011284 0.004124 -0.046772 -0.054420 0.472083 16 O 0.061654 0.024880 0.039749 -0.006449 0.001426 0.005030 17 O 0.053975 -0.054645 -0.012044 0.017574 0.002298 -0.005142 18 H 0.002163 0.006439 0.001039 0.000850 -0.000039 0.000881 19 O 0.053923 0.010812 0.016692 -0.142041 -0.077259 0.024106 20 O 0.034170 -0.009563 -0.012854 -0.119163 0.052372 -0.013498 13 14 15 16 17 18 1 H 0.015015 -0.001424 -0.001447 -0.004143 -0.001597 0.000335 2 C 0.012200 -0.002441 -0.005757 0.011432 -0.014759 -0.001223 3 H -0.000661 0.000451 -0.000257 0.004252 -0.004040 -0.000375 4 H -0.003660 0.000345 -0.000859 0.027598 -0.000374 -0.000436 5 C -0.024560 0.000530 0.009341 -0.219726 -0.135035 -0.001524 6 H -0.001581 -0.002012 0.005682 -0.091197 0.037708 0.019186 7 C -0.003920 -0.028975 0.006873 0.061654 0.053975 0.002163 8 H 0.013687 -0.027574 -0.011284 0.024880 -0.054645 0.006439 9 H 0.009067 0.003893 0.004124 0.039749 -0.012044 0.001039 10 C -0.029397 -0.002036 -0.046772 -0.006449 0.017574 0.000850 11 H 0.013173 -0.000358 -0.054420 0.001426 0.002298 -0.000039 12 C 0.303396 0.397466 0.472083 0.005030 -0.005142 0.000881 13 H 0.419690 -0.029095 -0.029851 0.003028 -0.001976 0.000102 14 H -0.029095 0.420321 -0.006798 0.000772 -0.000654 0.000090 15 H -0.029851 -0.006798 0.474055 0.000129 -0.000885 -0.000066 16 O 0.003028 0.000772 0.000129 8.800754 -0.139663 -0.004688 17 O -0.001976 -0.000654 -0.000885 -0.139663 8.381219 0.183401 18 H 0.000102 0.000090 -0.000066 -0.004688 0.183401 0.642074 19 O -0.002310 0.009666 0.031188 0.000304 -0.000226 -0.000080 20 O -0.001342 -0.004061 -0.004631 -0.000706 -0.000064 0.000015 19 20 1 H 0.002981 -0.003541 2 C 0.006407 -0.005696 3 H 0.001380 -0.001536 4 H -0.000821 -0.000143 5 C -0.003177 0.013964 6 H 0.003467 0.001541 7 C 0.053923 0.034170 8 H 0.010812 -0.009563 9 H 0.016692 -0.012854 10 C -0.142041 -0.119163 11 H -0.077259 0.052372 12 C 0.024106 -0.013498 13 H -0.002310 -0.001342 14 H 0.009666 -0.004061 15 H 0.031188 -0.004631 16 O 0.000304 -0.000706 17 O -0.000226 -0.000064 18 H -0.000080 0.000015 19 O 8.615463 -0.280951 20 O -0.280951 8.736355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001164 -0.000022 0.000029 0.000507 0.002460 -0.000084 2 C -0.000022 0.003391 0.000221 -0.001330 0.001484 0.000203 3 H 0.000029 0.000221 0.002864 -0.003388 0.002745 0.000859 4 H 0.000507 -0.001330 -0.003388 0.006334 -0.009224 -0.001783 5 C 0.002460 0.001484 0.002745 -0.009224 0.018397 0.010793 6 H -0.000084 0.000203 0.000859 -0.001783 0.010793 0.004994 7 C -0.002177 -0.003672 0.000551 0.003923 0.024250 -0.005355 8 H 0.000022 0.000162 -0.000201 0.000591 -0.010552 -0.002084 9 H -0.000184 -0.000802 -0.002203 0.002290 -0.017516 -0.003348 10 C 0.001351 0.000658 0.000081 -0.001254 -0.003595 0.002985 11 H 0.000524 0.001256 0.000031 -0.000469 -0.005712 -0.000157 12 C -0.000379 -0.000794 -0.000874 0.001540 -0.009726 -0.002806 13 H -0.000437 0.000146 -0.000256 0.000809 -0.001462 -0.001467 14 H 0.000282 0.000477 -0.000098 0.000099 -0.004817 -0.001335 15 H -0.000198 -0.000426 0.000024 -0.000049 0.002569 0.000850 16 O -0.000258 -0.000201 -0.000517 0.001524 -0.002561 -0.001301 17 O -0.000084 -0.000116 -0.000053 0.000321 0.000073 -0.000523 18 H 0.000006 0.000001 0.000004 -0.000044 -0.000355 0.000114 19 O -0.000387 -0.000430 -0.000075 0.000075 -0.001472 -0.000197 20 O 0.000301 0.000199 0.000269 -0.000037 0.004766 0.000243 7 8 9 10 11 12 1 H -0.002177 0.000022 -0.000184 0.001351 0.000524 -0.000379 2 C -0.003672 0.000162 -0.000802 0.000658 0.001256 -0.000794 3 H 0.000551 -0.000201 -0.002203 0.000081 0.000031 -0.000874 4 H 0.003923 0.000591 0.002290 -0.001254 -0.000469 0.001540 5 C 0.024250 -0.010552 -0.017516 -0.003595 -0.005712 -0.009726 6 H -0.005355 -0.002084 -0.003348 0.002985 -0.000157 -0.002806 7 C 0.031435 -0.019525 -0.024635 0.015089 0.001967 0.001914 8 H -0.019525 0.014706 0.009398 -0.003629 0.000493 0.002683 9 H -0.024635 0.009398 0.025121 0.000412 0.003223 0.004603 10 C 0.015089 -0.003629 0.000412 -0.024225 0.008646 -0.005581 11 H 0.001967 0.000493 0.003223 0.008646 0.001206 -0.003619 12 C 0.001914 0.002683 0.004603 -0.005581 -0.003619 0.011703 13 H -0.008259 0.001618 0.001142 0.005221 0.001034 -0.000684 14 H 0.001073 0.002518 0.001220 0.000975 0.000055 0.000411 15 H 0.004314 -0.001193 -0.000564 -0.010385 -0.000359 0.001609 16 O 0.000824 0.000323 0.000763 -0.000465 0.000139 0.000647 17 O -0.001416 0.000546 0.000667 0.000271 0.000059 0.000175 18 H 0.000342 0.000038 -0.000046 -0.000102 -0.000005 -0.000017 19 O -0.021985 0.016148 0.006277 -0.017116 -0.003990 0.008218 20 O 0.010032 -0.008528 -0.009408 0.016456 -0.005043 -0.002409 13 14 15 16 17 18 1 H -0.000437 0.000282 -0.000198 -0.000258 -0.000084 0.000006 2 C 0.000146 0.000477 -0.000426 -0.000201 -0.000116 0.000001 3 H -0.000256 -0.000098 0.000024 -0.000517 -0.000053 0.000004 4 H 0.000809 0.000099 -0.000049 0.001524 0.000321 -0.000044 5 C -0.001462 -0.004817 0.002569 -0.002561 0.000073 -0.000355 6 H -0.001467 -0.001335 0.000850 -0.001301 -0.000523 0.000114 7 C -0.008259 0.001073 0.004314 0.000824 -0.001416 0.000342 8 H 0.001618 0.002518 -0.001193 0.000323 0.000546 0.000038 9 H 0.001142 0.001220 -0.000564 0.000763 0.000667 -0.000046 10 C 0.005221 0.000975 -0.010385 -0.000465 0.000271 -0.000102 11 H 0.001034 0.000055 -0.000359 0.000139 0.000059 -0.000005 12 C -0.000684 0.000411 0.001609 0.000647 0.000175 -0.000017 13 H -0.001287 0.007231 -0.003131 -0.000023 0.000075 -0.000009 14 H 0.007231 -0.003075 -0.005518 0.000075 0.000091 0.000002 15 H -0.003131 -0.005518 0.009191 0.000004 -0.000027 0.000000 16 O -0.000023 0.000075 0.000004 0.002327 -0.000034 0.000026 17 O 0.000075 0.000091 -0.000027 -0.000034 -0.000089 0.000098 18 H -0.000009 0.000002 0.000000 0.000026 0.000098 -0.000068 19 O -0.000865 -0.000263 0.004292 -0.000055 0.000272 -0.000008 20 O 0.000306 -0.000180 -0.000410 0.000080 -0.000194 0.000004 19 20 1 H -0.000387 0.000301 2 C -0.000430 0.000199 3 H -0.000075 0.000269 4 H 0.000075 -0.000037 5 C -0.001472 0.004766 6 H -0.000197 0.000243 7 C -0.021985 0.010032 8 H 0.016148 -0.008528 9 H 0.006277 -0.009408 10 C -0.017116 0.016456 11 H -0.003990 -0.005043 12 C 0.008218 -0.002409 13 H -0.000865 0.000306 14 H -0.000263 -0.000180 15 H 0.004292 -0.000410 16 O -0.000055 0.000080 17 O 0.000272 -0.000194 18 H -0.000008 0.000004 19 O 0.464446 -0.163779 20 O -0.163779 0.864874 Mulliken charges and spin densities: 1 2 1 H 0.336217 0.000108 2 C -0.988959 0.000405 3 H 0.276959 0.000012 4 H 0.177294 0.000435 5 C 0.741710 0.000543 6 H 0.254175 0.000600 7 C -0.643415 0.008688 8 H 0.244405 0.003534 9 H 0.232554 -0.003588 10 C 0.607879 -0.014205 11 H 0.303684 -0.000720 12 C -0.995109 0.006613 13 H 0.338996 -0.000297 14 H 0.271895 -0.000777 15 H 0.159554 0.000595 16 O -0.514437 0.001318 17 O -0.305070 0.000110 18 H 0.151856 -0.000019 19 O -0.269524 0.289105 20 O -0.380666 0.707541 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.198488 0.000959 5 C 0.995886 0.001142 7 C -0.166456 0.008634 10 C 0.911564 -0.014925 12 C -0.224664 0.006134 16 O -0.514437 0.001318 17 O -0.153214 0.000091 19 O -0.269524 0.289105 20 O -0.380666 0.707541 APT charges: 1 1 H 0.002507 2 C -0.005416 3 H 0.009725 4 H 0.003799 5 C 0.509557 6 H -0.063907 7 C -0.065390 8 H 0.010933 9 H 0.005856 10 C 0.447935 11 H -0.035164 12 C -0.007422 13 H 0.010075 14 H 0.009688 15 H 0.007626 16 O -0.340657 17 O -0.312011 18 H 0.247395 19 O -0.321465 20 O -0.113662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.010615 5 C 0.445650 7 C -0.048601 10 C 0.412771 12 C 0.019966 16 O -0.340657 17 O -0.064616 19 O -0.321465 20 O -0.113662 Electronic spatial extent (au): = 1550.2325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1116 Y= 2.9658 Z= 2.3529 Tot= 4.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5372 YY= -55.3240 ZZ= -53.7695 XY= -2.4172 XZ= 0.8985 YZ= -1.5189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6603 YY= 0.5529 ZZ= 2.1074 XY= -2.4172 XZ= 0.8985 YZ= -1.5189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.6149 YYY= -5.0425 ZZZ= 1.2752 XYY= 0.1773 XXY= 7.8877 XXZ= 26.0950 XZZ= 7.2548 YZZ= -2.9875 YYZ= 0.3863 XYZ= -2.0928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1143.4566 YYYY= -366.5634 ZZZZ= -318.8433 XXXY= -59.4197 XXXZ= 55.3521 YYYX= 1.4352 YYYZ= -0.3713 ZZZX= 13.1963 ZZZY= -3.3141 XXYY= -264.4588 XXZZ= -245.9579 YYZZ= -112.6339 XXYZ= -21.6326 YYXZ= 4.3079 ZZXY= -9.0149 N-N= 4.920151754036D+02 E-N=-2.150882136232D+03 KE= 4.950181074184D+02 Exact polarizability: 89.438 0.302 78.738 4.019 -0.153 82.088 Approx polarizability: 85.407 0.238 85.222 4.612 -0.826 91.975 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02308 -0.00823 -0.00770 2 C(13) 0.00022 0.25105 0.08958 0.08374 3 H(1) 0.00000 0.00406 0.00145 0.00135 4 H(1) 0.00002 0.09685 0.03456 0.03231 5 C(13) 0.00012 0.13333 0.04757 0.04447 6 H(1) 0.00005 0.22733 0.08112 0.07583 7 C(13) 0.00471 5.29881 1.89075 1.76749 8 H(1) -0.00014 -0.62496 -0.22300 -0.20846 9 H(1) -0.00023 -1.03329 -0.36870 -0.34467 10 C(13) -0.01052 -11.83205 -4.22197 -3.94675 11 H(1) 0.00275 12.27178 4.37887 4.09342 12 C(13) 0.00074 0.83418 0.29766 0.27825 13 H(1) -0.00033 -1.46729 -0.52357 -0.48944 14 H(1) -0.00012 -0.52776 -0.18832 -0.17604 15 H(1) -0.00010 -0.46309 -0.16524 -0.15447 16 O(17) 0.00047 -0.28438 -0.10147 -0.09486 17 O(17) 0.00000 -0.00091 -0.00033 -0.00030 18 H(1) 0.00000 0.00306 0.00109 0.00102 19 O(17) 0.04013 -24.32899 -8.68119 -8.11528 20 O(17) 0.03946 -23.91999 -8.53525 -7.97885 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000832 0.000845 -0.001677 2 Atom 0.001695 -0.000208 -0.001487 3 Atom 0.001717 -0.000551 -0.001166 4 Atom 0.000948 -0.000137 -0.000811 5 Atom 0.003105 -0.001143 -0.001962 6 Atom 0.001868 -0.000929 -0.000939 7 Atom 0.018790 -0.012321 -0.006469 8 Atom 0.007102 -0.003634 -0.003468 9 Atom 0.014287 -0.008786 -0.005502 10 Atom 0.006992 -0.002127 -0.004865 11 Atom -0.001759 0.010036 -0.008277 12 Atom -0.002124 -0.001728 0.003852 13 Atom -0.000614 0.000450 0.000164 14 Atom -0.001818 -0.003226 0.005043 15 Atom -0.004638 0.001117 0.003521 16 Atom 0.008119 -0.004091 -0.004028 17 Atom 0.001947 -0.001113 -0.000834 18 Atom 0.001082 -0.000633 -0.000449 19 Atom 0.189677 0.670972 -0.860649 20 Atom 0.362830 1.162017 -1.524847 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002454 0.000005 -0.000027 2 Atom 0.002065 -0.000243 -0.000213 3 Atom 0.001892 -0.001109 -0.000674 4 Atom 0.001078 -0.000076 -0.000057 5 Atom 0.002376 0.000642 0.000116 6 Atom 0.001447 0.001501 0.000724 7 Atom -0.006350 -0.010717 0.006802 8 Atom -0.003269 0.005088 -0.001697 9 Atom 0.001178 -0.001800 0.000908 10 Atom 0.012427 0.004938 0.006722 11 Atom 0.013854 0.000874 0.002228 12 Atom 0.003595 0.006516 0.005781 13 Atom 0.002216 0.002258 0.002656 14 Atom 0.001124 0.004455 0.002552 15 Atom 0.000569 0.000788 0.007122 16 Atom 0.000737 0.000039 -0.000192 17 Atom -0.000331 0.000708 0.000083 18 Atom -0.000119 0.000526 -0.000048 19 Atom -1.180209 0.009560 -0.002812 20 Atom -2.219461 -0.017364 -0.003367 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.899 -0.321 -0.300 -0.2171 0.2207 0.9509 1 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 0.6740 -0.6708 0.3096 Bcc 0.0033 1.757 0.627 0.586 0.7061 0.7081 -0.0032 Baa -0.0016 -0.210 -0.075 -0.070 -0.3825 0.6785 0.6272 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.3855 -0.4997 0.7757 Bcc 0.0030 0.408 0.146 0.136 0.8397 0.5385 -0.0704 Baa -0.0016 -0.875 -0.312 -0.292 -0.3531 0.8525 0.3855 3 H(1) Bbb -0.0015 -0.820 -0.293 -0.274 0.4269 -0.2199 0.8772 Bcc 0.0032 1.695 0.605 0.565 0.8325 0.4743 -0.2863 Baa -0.0008 -0.437 -0.156 -0.146 -0.2011 0.3931 0.8972 4 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.4856 0.7554 -0.4399 Bcc 0.0016 0.862 0.308 0.288 0.8507 0.5242 -0.0390 Baa -0.0023 -0.308 -0.110 -0.103 -0.3981 0.7703 0.4982 5 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 0.1229 -0.4934 0.8611 Bcc 0.0042 0.568 0.203 0.189 0.9091 0.4040 0.1017 Baa -0.0017 -0.887 -0.316 -0.296 -0.0833 -0.6122 0.7863 6 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 -0.5196 0.7000 0.4899 Bcc 0.0032 1.685 0.601 0.562 0.8503 0.3677 0.3765 Baa -0.0168 -2.256 -0.805 -0.753 -0.0235 0.8240 -0.5661 7 C(13) Bbb -0.0078 -1.047 -0.374 -0.349 0.4231 0.5213 0.7411 Bcc 0.0246 3.303 1.179 1.102 0.9058 -0.2222 -0.3609 Baa -0.0056 -3.005 -1.072 -1.002 -0.2844 0.3061 0.9085 8 H(1) Bbb -0.0045 -2.400 -0.856 -0.800 0.3462 0.9165 -0.2004 Bcc 0.0101 5.405 1.929 1.803 0.8940 -0.2575 0.3666 Baa -0.0091 -4.872 -1.738 -1.625 -0.0693 0.9591 -0.2743 9 H(1) Bbb -0.0054 -2.865 -1.022 -0.956 0.0710 0.2790 0.9577 Bcc 0.0145 7.737 2.761 2.581 0.9951 0.0469 -0.0874 Baa -0.0122 -1.639 -0.585 -0.547 -0.3956 0.7944 -0.4608 10 C(13) Bbb -0.0062 -0.828 -0.295 -0.276 -0.5186 0.2209 0.8260 Bcc 0.0184 2.467 0.880 0.823 0.7580 0.5657 0.3246 Baa -0.0110 -5.878 -2.097 -1.961 0.8104 -0.5536 0.1916 11 H(1) Bbb -0.0084 -4.470 -1.595 -1.491 -0.2061 0.0367 0.9778 Bcc 0.0194 10.347 3.692 3.452 0.5484 0.8320 0.0843 Baa -0.0063 -0.847 -0.302 -0.283 0.8211 0.0704 -0.5665 12 C(13) Bbb -0.0052 -0.700 -0.250 -0.233 -0.3116 0.8868 -0.3414 Bcc 0.0115 1.547 0.552 0.516 0.4783 0.4568 0.7501 Baa -0.0025 -1.343 -0.479 -0.448 0.7402 0.0476 -0.6707 13 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 -0.4454 0.7820 -0.4361 Bcc 0.0048 2.567 0.916 0.856 0.5037 0.6215 0.6000 Baa -0.0041 -2.182 -0.778 -0.728 0.6805 0.5489 -0.4854 14 H(1) Bbb -0.0038 -2.050 -0.732 -0.684 -0.5960 0.8000 0.0691 Bcc 0.0079 4.232 1.510 1.412 0.4262 0.2423 0.8716 Baa -0.0049 -2.629 -0.938 -0.877 0.3130 0.7116 -0.6290 15 H(1) Bbb -0.0047 -2.497 -0.891 -0.833 0.9473 -0.2812 0.1532 Bcc 0.0096 5.126 1.829 1.710 0.0678 0.6438 0.7621 Baa -0.0043 0.310 0.111 0.103 -0.0491 0.7938 0.6062 16 O(17) Bbb -0.0039 0.281 0.100 0.094 0.0346 -0.6052 0.7953 Bcc 0.0082 -0.591 -0.211 -0.197 0.9982 0.0600 0.0023 Baa -0.0012 0.090 0.032 0.030 0.2005 0.8338 -0.5144 17 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.1423 0.5442 0.8268 Bcc 0.0021 -0.155 -0.055 -0.052 0.9693 -0.0926 0.2278 Baa -0.0006 -0.344 -0.123 -0.115 -0.0272 0.9517 0.3057 18 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 -0.3025 -0.2993 0.9049 Bcc 0.0013 0.669 0.239 0.223 0.9528 -0.0678 0.2960 Baa -0.8610 62.304 22.232 20.782 -0.0521 -0.0383 0.9979 19 O(17) Bbb -0.7738 55.992 19.979 18.677 0.7728 0.6314 0.0646 Bcc 1.6348 -118.296 -42.211 -39.459 -0.6325 0.7745 -0.0033 Baa -1.5311 110.790 39.533 36.956 0.2881 0.2386 0.9274 20 O(17) Bbb -1.4865 107.560 38.380 35.878 0.7111 0.5954 -0.3740 Bcc 3.0176 -218.350 -77.913 -72.834 -0.6414 0.7672 0.0019 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0002 0.0008 3.0482 3.7378 7.7259 Low frequencies --- 39.8283 81.8157 92.3523 Diagonal vibrational polarizability: 32.4459112 22.7859321 26.0727918 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 -- 39.8065 81.8093 92.3520 Red. masses -- 4.1096 3.1966 5.9166 Frc consts -- 0.0038 0.0126 0.0297 IR Inten -- 0.0904 0.3095 0.6653 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.09 0.35 -0.01 0.00 0.09 -0.07 -0.06 0.21 2 6 0.00 0.09 0.23 -0.12 -0.08 -0.04 -0.09 -0.04 0.10 3 1 -0.06 0.22 0.19 -0.38 -0.12 0.01 -0.19 0.00 0.10 4 1 0.02 0.05 0.24 -0.07 -0.15 -0.28 -0.09 -0.03 0.03 5 6 0.01 -0.01 0.09 0.00 -0.02 0.03 0.02 -0.08 0.06 6 1 0.03 -0.13 0.13 0.12 0.04 0.00 0.04 -0.10 0.07 7 6 0.00 0.01 0.02 0.00 -0.05 0.22 0.05 -0.14 0.09 8 1 -0.06 0.02 0.05 0.01 0.06 0.35 0.04 -0.06 0.18 9 1 0.07 -0.01 0.03 0.00 -0.21 0.28 0.12 -0.24 0.12 10 6 -0.01 0.04 -0.08 0.01 0.02 0.08 0.02 -0.10 -0.07 11 1 -0.01 -0.06 -0.18 0.13 0.02 0.05 0.05 -0.21 -0.20 12 6 -0.03 0.22 -0.15 -0.13 0.03 0.06 -0.04 0.11 -0.15 13 1 -0.04 0.26 -0.24 -0.02 -0.09 0.17 -0.01 0.09 -0.22 14 1 -0.02 0.32 -0.04 -0.36 0.00 0.09 -0.12 0.20 -0.01 15 1 -0.04 0.23 -0.21 -0.09 0.19 -0.08 -0.03 0.19 -0.27 16 8 0.00 0.02 -0.02 -0.03 -0.02 -0.07 0.06 0.01 0.00 17 8 -0.02 -0.13 -0.18 0.09 0.00 -0.07 0.24 0.06 0.01 18 1 -0.02 -0.21 -0.13 0.14 0.01 -0.17 0.24 0.15 -0.06 19 8 0.00 0.00 0.03 -0.03 0.09 -0.06 0.04 -0.13 -0.02 20 8 0.05 -0.20 0.06 0.18 0.02 -0.09 -0.32 0.25 -0.01 4 5 6 A A A Frequencies -- 136.4892 185.1892 209.7746 Red. masses -- 5.0069 2.8466 1.6232 Frc consts -- 0.0550 0.0575 0.0421 IR Inten -- 2.8102 5.5580 19.6909 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.25 0.08 -0.01 -0.18 -0.25 -0.22 -0.38 2 6 0.00 0.02 0.16 0.19 0.04 0.00 0.03 -0.05 -0.02 3 1 0.02 0.20 0.10 0.43 0.03 -0.04 0.51 -0.17 -0.06 4 1 0.01 -0.01 0.27 0.15 0.10 0.21 -0.12 0.20 0.30 5 6 -0.05 -0.12 -0.03 0.06 0.04 -0.02 -0.01 -0.01 0.02 6 1 -0.01 -0.28 0.02 0.15 0.00 -0.02 -0.06 0.02 0.02 7 6 -0.10 -0.04 -0.12 -0.01 0.12 0.03 -0.02 -0.02 0.01 8 1 -0.15 -0.12 -0.21 0.01 0.11 0.02 -0.02 -0.02 0.01 9 1 -0.12 0.07 -0.16 -0.03 0.11 0.04 -0.02 -0.02 0.01 10 6 -0.03 0.04 -0.04 -0.06 0.04 0.04 -0.02 0.01 0.01 11 1 0.02 0.10 0.02 -0.13 0.01 0.03 0.02 0.02 0.01 12 6 0.09 -0.03 -0.01 -0.19 0.02 0.03 -0.04 -0.01 0.01 13 1 0.12 -0.06 -0.02 -0.10 -0.10 0.16 0.03 -0.08 0.07 14 1 0.12 -0.07 -0.06 -0.41 -0.04 0.04 -0.17 -0.04 0.00 15 1 0.12 -0.01 0.09 -0.17 0.14 -0.10 -0.01 0.09 -0.04 16 8 -0.09 -0.14 -0.12 -0.06 -0.11 -0.11 0.05 0.06 0.04 17 8 0.24 0.15 0.14 0.04 0.02 0.02 0.09 -0.04 -0.09 18 1 0.33 0.34 -0.16 0.28 -0.10 -0.34 -0.22 0.22 0.32 19 8 -0.15 0.18 -0.01 0.05 -0.11 0.02 -0.07 0.07 0.01 20 8 0.04 -0.10 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.01 7 8 9 A A A Frequencies -- 221.5797 231.2002 255.6048 Red. masses -- 1.1603 1.2456 1.9844 Frc consts -- 0.0336 0.0392 0.0764 IR Inten -- 12.4246 70.6319 10.1109 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.17 -0.21 -0.13 -0.08 -0.10 0.30 0.16 0.06 2 6 -0.03 -0.02 0.00 -0.03 0.00 0.00 0.09 -0.04 -0.05 3 1 0.27 -0.10 -0.02 0.11 -0.04 -0.02 -0.18 -0.07 0.00 4 1 -0.14 0.17 0.20 -0.09 0.10 0.08 0.22 -0.26 -0.27 5 6 -0.02 -0.01 0.02 0.00 0.01 0.01 0.03 0.02 0.03 6 1 -0.02 -0.01 0.02 -0.03 0.01 0.01 -0.02 0.06 0.02 7 6 -0.01 -0.01 0.02 0.02 -0.03 -0.01 0.00 0.03 0.00 8 1 -0.02 -0.01 0.03 0.02 -0.02 0.00 -0.02 0.02 0.00 9 1 -0.01 -0.02 0.03 0.03 -0.04 -0.01 0.03 0.03 0.00 10 6 -0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.03 0.02 -0.02 11 1 -0.02 -0.02 0.01 0.06 -0.01 -0.02 0.00 0.06 0.01 12 6 0.02 0.04 0.01 0.04 -0.02 -0.02 -0.08 -0.06 0.01 13 1 -0.24 0.32 -0.17 0.26 -0.26 0.09 -0.31 0.16 0.00 14 1 0.42 0.17 0.04 -0.27 -0.12 -0.04 0.21 -0.03 -0.04 15 1 -0.09 -0.30 0.13 0.14 0.26 -0.10 -0.19 -0.37 0.09 16 8 -0.03 0.00 -0.01 0.03 0.05 0.03 0.07 0.07 0.07 17 8 0.00 0.00 0.00 -0.05 0.02 0.03 0.08 -0.03 -0.03 18 1 0.23 -0.20 -0.30 0.38 -0.43 -0.49 0.28 -0.25 -0.27 19 8 0.01 -0.02 -0.01 -0.02 0.04 0.00 -0.09 0.07 -0.01 20 8 0.05 0.04 -0.03 -0.02 -0.02 0.01 -0.09 -0.06 0.02 10 11 12 A A A Frequencies -- 328.5112 360.6642 384.2410 Red. masses -- 2.7618 2.6382 3.1984 Frc consts -- 0.1756 0.2022 0.2782 IR Inten -- 4.4880 0.5699 4.8619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.02 0.31 0.20 -0.12 -0.27 -0.16 -0.08 2 6 0.06 0.09 0.02 0.14 -0.02 -0.02 -0.13 -0.04 -0.01 3 1 0.20 0.15 -0.02 0.13 -0.08 0.01 -0.14 -0.24 0.06 4 1 0.02 0.15 0.16 0.28 -0.27 -0.02 -0.24 0.18 -0.17 5 6 0.07 0.05 -0.02 -0.08 0.05 0.07 0.06 0.07 0.12 6 1 0.18 0.06 -0.04 -0.07 0.08 0.05 0.17 0.10 0.10 7 6 0.10 -0.06 0.18 -0.07 0.00 0.09 0.01 0.20 0.07 8 1 0.18 0.15 0.43 -0.02 0.06 0.16 -0.15 0.21 0.10 9 1 0.18 -0.37 0.28 0.00 -0.09 0.12 0.16 0.15 0.07 10 6 0.06 -0.05 -0.04 -0.10 -0.05 0.03 -0.04 0.16 -0.10 11 1 0.18 -0.05 -0.06 -0.11 -0.07 0.01 -0.13 0.16 -0.06 12 6 0.04 -0.09 -0.03 0.17 0.04 0.01 0.10 -0.06 -0.02 13 1 -0.07 0.02 -0.04 0.38 -0.12 -0.21 0.19 -0.16 0.05 14 1 0.20 -0.08 -0.07 0.16 0.06 0.04 0.16 -0.24 -0.24 15 1 -0.02 -0.25 0.04 0.32 0.29 0.19 0.16 -0.05 0.23 16 8 -0.02 -0.04 -0.10 -0.10 0.06 0.03 -0.06 -0.08 0.02 17 8 -0.11 0.06 0.01 0.03 0.02 -0.05 0.08 -0.08 0.01 18 1 -0.19 0.12 0.12 0.03 0.07 -0.08 0.02 0.04 0.04 19 8 -0.07 0.09 -0.04 -0.08 -0.10 -0.03 0.08 -0.01 -0.07 20 8 -0.10 -0.06 -0.01 0.01 0.00 -0.08 -0.09 -0.07 -0.02 13 14 15 A A A Frequencies -- 443.5425 516.5319 526.5238 Red. masses -- 3.8302 2.1222 5.3126 Frc consts -- 0.4440 0.3336 0.8677 IR Inten -- 0.9765 6.6492 3.6785 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.10 0.17 -0.02 -0.06 -0.12 -0.04 0.21 -0.10 2 6 -0.06 0.11 -0.04 0.00 -0.08 0.02 -0.03 0.22 -0.12 3 1 -0.15 0.23 -0.06 -0.05 -0.36 0.12 -0.06 0.23 -0.12 4 1 -0.18 0.34 -0.09 -0.01 -0.04 -0.18 -0.04 0.25 -0.13 5 6 0.15 0.03 -0.10 0.07 0.06 0.15 -0.07 0.19 0.00 6 1 0.19 0.04 -0.11 0.17 0.00 0.16 -0.12 0.31 -0.03 7 6 0.02 0.07 0.00 0.11 0.03 -0.05 0.08 0.00 -0.04 8 1 0.12 0.03 -0.07 0.16 -0.23 -0.40 0.32 0.02 -0.04 9 1 -0.07 0.11 -0.01 0.22 0.44 -0.21 0.23 0.00 -0.05 10 6 -0.11 -0.06 0.12 0.07 -0.11 0.06 0.03 -0.17 -0.04 11 1 -0.17 -0.05 0.14 0.11 -0.07 0.08 0.06 -0.20 -0.08 12 6 0.03 0.10 0.10 -0.01 0.03 0.01 -0.01 -0.08 -0.14 13 1 0.15 0.05 -0.19 -0.03 0.07 -0.07 -0.05 -0.04 -0.13 14 1 0.08 0.23 0.23 -0.06 0.16 0.18 -0.09 -0.01 -0.05 15 1 0.12 0.27 0.18 -0.02 0.07 -0.14 -0.04 -0.08 -0.29 16 8 0.19 -0.06 0.00 -0.07 -0.01 -0.05 -0.18 -0.11 0.11 17 8 0.02 -0.08 0.06 -0.04 0.06 -0.02 0.15 -0.19 0.04 18 1 0.02 -0.16 0.10 -0.07 0.10 0.00 0.13 0.00 -0.04 19 8 -0.20 -0.07 -0.04 -0.07 0.02 -0.02 -0.08 0.04 0.10 20 8 -0.03 -0.03 -0.10 -0.03 -0.02 -0.02 0.10 0.09 0.06 16 17 18 A A A Frequencies -- 569.9755 845.2123 866.4717 Red. masses -- 4.5676 2.3736 2.0442 Frc consts -- 0.8743 0.9990 0.9043 IR Inten -- 6.3424 5.3391 1.3500 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.15 -0.04 -0.04 -0.20 0.19 0.04 0.34 -0.41 2 6 -0.02 0.09 -0.05 0.01 -0.08 0.04 -0.02 0.14 -0.04 3 1 0.05 0.23 -0.11 -0.06 0.00 0.03 0.07 -0.21 0.05 4 1 0.02 0.00 0.10 -0.04 0.02 0.04 0.06 0.01 -0.20 5 6 -0.13 0.01 -0.06 0.01 0.00 -0.05 -0.01 0.02 0.11 6 1 -0.24 0.09 -0.07 -0.15 0.02 -0.03 0.07 -0.16 0.15 7 6 0.02 -0.07 -0.02 0.11 0.04 -0.11 -0.03 -0.14 0.01 8 1 0.14 -0.11 -0.08 0.17 0.30 0.23 -0.19 -0.25 -0.12 9 1 -0.15 0.02 -0.04 0.21 -0.36 0.03 0.03 0.04 -0.06 10 6 0.19 0.02 0.12 0.10 0.09 -0.05 0.03 0.08 -0.05 11 1 0.36 0.14 0.20 -0.13 -0.03 -0.11 0.05 -0.07 -0.22 12 6 0.02 0.11 0.20 0.05 0.08 0.07 0.02 0.08 0.04 13 1 -0.04 0.18 0.18 -0.11 0.12 0.55 -0.03 0.04 0.42 14 1 -0.06 0.24 0.37 -0.13 -0.11 -0.08 -0.02 -0.18 -0.23 15 1 -0.02 0.13 -0.03 -0.08 -0.15 -0.08 -0.04 -0.12 0.15 16 8 -0.11 -0.01 0.07 -0.07 0.01 0.04 0.06 -0.02 -0.06 17 8 0.06 -0.08 0.01 0.00 0.01 -0.02 0.00 -0.02 0.03 18 1 0.06 0.01 -0.05 0.00 0.05 -0.05 -0.01 -0.03 0.05 19 8 0.14 0.04 -0.17 -0.14 -0.10 0.04 -0.05 -0.06 0.02 20 8 -0.17 -0.14 -0.08 0.01 0.01 -0.03 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 898.5582 918.4116 937.1628 Red. masses -- 1.5674 2.1275 2.0034 Frc consts -- 0.7456 1.0573 1.0367 IR Inten -- 5.4713 4.6127 6.7384 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.07 0.21 -0.05 -0.21 0.25 -0.15 -0.25 0.11 2 6 -0.01 -0.04 -0.04 0.05 -0.01 -0.05 0.10 0.07 -0.05 3 1 0.05 0.34 -0.17 -0.07 0.21 -0.09 -0.19 -0.04 0.04 4 1 -0.01 -0.06 0.25 -0.06 0.21 -0.03 -0.11 0.50 -0.41 5 6 0.01 -0.04 -0.03 0.08 -0.02 0.00 0.13 -0.05 0.04 6 1 0.10 0.24 -0.13 0.04 0.15 -0.04 0.04 -0.12 0.09 7 6 -0.02 0.02 0.13 0.08 -0.13 -0.01 -0.13 -0.05 -0.01 8 1 -0.08 -0.29 -0.27 0.07 -0.23 -0.15 -0.29 -0.02 0.06 9 1 -0.15 0.50 -0.04 0.21 0.01 -0.08 -0.26 -0.12 0.03 10 6 0.08 0.05 0.04 -0.13 -0.01 -0.08 0.05 0.01 0.03 11 1 0.15 -0.09 -0.13 -0.03 -0.12 -0.23 0.02 0.08 0.12 12 6 0.03 0.01 -0.08 -0.08 0.07 0.09 0.04 -0.03 -0.03 13 1 0.00 -0.02 0.15 0.12 -0.11 0.02 -0.07 0.06 -0.01 14 1 0.01 -0.15 -0.25 0.15 -0.10 -0.16 -0.08 0.06 0.10 15 1 -0.02 -0.12 -0.04 0.04 0.11 0.60 -0.03 -0.06 -0.30 16 8 -0.02 0.01 0.03 -0.08 0.00 0.06 -0.06 -0.01 0.08 17 8 0.00 0.01 -0.01 0.00 0.04 -0.04 -0.01 0.06 -0.05 18 1 0.00 0.00 -0.01 -0.01 0.05 -0.05 -0.01 0.04 -0.04 19 8 -0.06 -0.05 0.01 0.05 0.04 -0.01 0.00 -0.02 0.00 20 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1022.1880 1029.5260 1072.3006 Red. masses -- 3.5089 1.5438 2.6031 Frc consts -- 2.1601 0.9641 1.7635 IR Inten -- 2.1925 2.8534 20.4503 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.34 0.18 0.06 -0.02 0.16 0.04 0.19 -0.18 2 6 0.11 -0.04 0.05 -0.01 -0.02 -0.06 -0.04 0.06 -0.04 3 1 -0.18 -0.22 0.15 0.06 0.29 -0.17 0.08 0.02 -0.05 4 1 -0.06 0.29 -0.26 -0.01 -0.05 0.21 0.03 -0.07 -0.02 5 6 0.02 0.02 -0.05 0.04 0.00 0.07 0.05 -0.15 0.00 6 1 -0.04 -0.08 -0.01 0.18 0.26 -0.04 -0.03 -0.29 0.06 7 6 -0.04 -0.01 0.01 -0.02 -0.05 -0.01 0.16 -0.03 -0.02 8 1 0.24 -0.01 -0.04 -0.41 -0.07 0.01 -0.03 -0.02 0.02 9 1 -0.35 0.02 0.02 0.40 -0.04 -0.04 0.08 -0.05 0.00 10 6 0.02 -0.02 0.04 -0.03 0.01 -0.07 0.07 0.18 0.07 11 1 0.16 -0.15 -0.13 -0.19 0.16 0.14 -0.04 0.32 0.26 12 6 -0.02 0.03 -0.03 0.05 -0.03 0.05 -0.10 -0.08 -0.06 13 1 0.06 -0.06 0.07 -0.10 0.12 0.02 0.11 -0.15 -0.56 14 1 0.07 -0.12 -0.23 -0.13 0.15 0.31 0.20 0.08 0.02 15 1 0.00 -0.04 0.18 -0.02 0.00 -0.29 0.09 0.24 0.18 16 8 -0.08 0.23 -0.16 -0.02 0.07 -0.07 -0.08 0.07 0.01 17 8 0.02 -0.18 0.17 0.00 -0.06 0.06 0.00 -0.03 0.02 18 1 0.00 0.15 0.00 -0.01 0.04 0.01 -0.01 0.09 -0.04 19 8 0.01 0.01 -0.01 0.00 0.00 0.01 -0.07 -0.06 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1130.9092 1171.7245 1185.4365 Red. masses -- 2.9084 2.0539 2.1605 Frc consts -- 2.1916 1.6614 1.7888 IR Inten -- 22.3630 19.9025 21.2766 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.18 0.19 0.05 0.07 0.00 0.09 0.29 -0.19 2 6 0.03 -0.08 0.07 -0.04 -0.01 0.00 -0.11 0.01 0.06 3 1 -0.08 -0.11 0.10 0.07 0.02 -0.03 0.25 -0.19 0.07 4 1 -0.04 0.04 0.07 0.01 -0.10 0.09 0.11 -0.40 0.14 5 6 -0.03 0.26 0.01 0.06 0.02 0.02 0.22 0.02 -0.07 6 1 -0.03 0.61 -0.11 0.11 0.09 -0.01 0.32 0.25 -0.15 7 6 -0.04 -0.18 -0.06 -0.10 0.07 -0.04 -0.03 -0.04 -0.06 8 1 0.04 -0.13 -0.01 -0.36 0.15 0.10 -0.10 0.01 0.02 9 1 -0.13 -0.16 -0.06 -0.20 -0.06 0.02 -0.32 -0.20 0.02 10 6 0.05 0.16 0.06 0.18 -0.06 -0.12 -0.05 -0.04 0.07 11 1 0.10 0.30 0.20 0.31 -0.26 -0.38 -0.11 -0.01 0.13 12 6 -0.05 -0.04 -0.05 -0.09 -0.03 0.09 0.02 0.04 -0.04 13 1 0.04 -0.07 -0.29 0.09 -0.12 -0.21 0.01 0.00 0.14 14 1 0.12 0.02 -0.03 0.19 0.14 0.20 -0.04 -0.11 -0.19 15 1 0.05 0.14 0.06 0.07 0.23 0.34 -0.05 -0.13 -0.03 16 8 0.05 -0.07 -0.03 0.00 0.00 0.00 -0.08 0.03 0.05 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.01 -0.06 0.03 0.00 0.01 0.00 0.00 0.11 -0.07 19 8 -0.02 -0.05 0.00 -0.04 -0.03 -0.01 0.03 0.03 0.00 20 8 0.00 0.00 0.01 0.02 0.02 0.04 -0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 1199.0611 1272.2186 1278.6800 Red. masses -- 2.1945 1.8718 3.4700 Frc consts -- 1.8590 1.7850 3.3428 IR Inten -- 3.3305 6.3334 7.1716 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.01 0.18 -0.10 -0.07 -0.08 0.08 0.05 0.09 2 6 -0.01 -0.03 -0.12 0.04 0.03 0.05 -0.02 -0.03 -0.04 3 1 0.01 0.41 -0.25 -0.08 -0.17 0.13 0.05 0.12 -0.10 4 1 -0.06 0.03 0.22 0.03 0.05 -0.16 -0.03 -0.02 0.13 5 6 -0.01 0.00 0.19 -0.06 -0.03 -0.07 0.04 0.04 0.07 6 1 -0.04 -0.11 0.23 0.01 0.23 -0.17 -0.13 -0.15 0.15 7 6 -0.03 0.03 -0.11 0.00 0.03 0.01 0.03 -0.02 0.00 8 1 -0.03 0.24 0.18 -0.60 -0.02 0.03 0.32 0.00 -0.03 9 1 -0.04 -0.28 0.01 0.48 0.02 -0.02 -0.62 0.00 0.04 10 6 0.04 -0.07 0.14 0.07 -0.07 0.03 -0.03 0.07 -0.08 11 1 0.02 -0.01 0.22 -0.07 0.06 0.23 0.13 -0.07 -0.28 12 6 -0.04 0.07 -0.08 -0.05 0.04 -0.02 0.01 -0.07 0.04 13 1 0.12 -0.11 0.07 0.11 -0.12 -0.01 -0.10 0.07 -0.14 14 1 0.08 -0.19 -0.39 0.10 -0.06 -0.17 -0.04 0.09 0.23 15 1 -0.03 -0.08 0.21 -0.03 -0.02 0.16 0.04 0.10 -0.12 16 8 0.03 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.04 0.05 0.01 -0.01 0.00 0.00 0.01 0.00 19 8 0.02 0.02 0.00 0.02 0.03 0.13 0.05 0.04 0.27 20 8 -0.01 -0.01 -0.02 -0.03 -0.02 -0.12 -0.05 -0.04 -0.25 31 32 33 A A A Frequencies -- 1318.0452 1369.0615 1369.1445 Red. masses -- 1.2578 1.2810 1.3179 Frc consts -- 1.2874 1.4146 1.4555 IR Inten -- 5.2308 1.0907 9.0553 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.05 -0.03 0.04 0.14 -0.18 0.04 -0.01 0.11 2 6 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.02 3 1 0.03 0.03 -0.02 0.04 0.09 0.00 0.02 -0.05 -0.01 4 1 -0.02 0.01 -0.01 -0.05 0.13 -0.20 -0.01 -0.02 0.10 5 6 0.01 -0.02 -0.02 0.02 -0.10 0.05 0.03 0.06 -0.03 6 1 0.41 -0.14 -0.04 -0.44 0.61 -0.12 -0.21 -0.31 0.12 7 6 -0.13 0.00 -0.02 0.02 0.04 -0.02 0.03 0.01 0.04 8 1 0.45 0.07 -0.02 0.02 0.06 0.01 -0.17 -0.07 -0.03 9 1 0.49 -0.03 -0.05 -0.04 -0.05 0.02 -0.14 0.06 0.03 10 6 -0.02 0.02 0.00 -0.06 -0.01 0.00 -0.02 -0.07 -0.10 11 1 0.53 0.18 0.03 0.48 0.09 -0.03 0.34 0.50 0.45 12 6 -0.01 0.01 0.01 0.02 0.00 -0.01 0.00 0.03 -0.03 13 1 0.02 -0.01 -0.05 -0.06 0.06 0.04 -0.03 0.01 0.24 14 1 0.01 -0.03 -0.04 -0.07 0.00 0.01 -0.05 0.08 0.05 15 1 -0.02 -0.02 -0.02 0.03 0.01 0.03 0.03 -0.02 0.24 16 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 -0.04 0.03 0.00 0.07 -0.06 0.00 0.13 -0.10 19 8 0.00 -0.02 0.03 -0.01 -0.02 0.00 -0.02 -0.03 0.01 20 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1389.7331 1405.4778 1421.2846 Red. masses -- 1.2357 1.2331 1.3198 Frc consts -- 1.4062 1.4352 1.5708 IR Inten -- 23.4071 23.1531 46.4820 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 -0.11 -0.06 -0.11 0.15 0.06 0.11 -0.29 2 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.03 -0.06 0.04 3 1 -0.04 0.06 0.00 -0.02 -0.19 0.05 -0.16 0.29 -0.04 4 1 0.00 0.04 -0.08 0.06 -0.10 0.13 -0.12 0.23 -0.10 5 6 -0.03 -0.06 0.03 -0.01 0.02 -0.02 -0.09 0.02 0.00 6 1 0.28 0.25 -0.11 0.03 -0.10 0.01 0.60 -0.05 -0.07 7 6 0.00 0.00 0.01 0.07 0.01 -0.02 0.09 0.00 -0.03 8 1 0.29 0.01 -0.02 -0.35 -0.01 0.01 -0.25 0.03 0.05 9 1 -0.27 0.01 0.02 -0.05 -0.08 0.02 -0.32 -0.04 0.01 10 6 0.04 -0.03 -0.08 -0.07 0.01 0.04 -0.03 -0.01 -0.01 11 1 -0.27 0.22 0.29 0.44 -0.04 -0.16 0.19 0.05 0.00 12 6 -0.02 0.01 -0.02 0.02 0.00 0.01 0.01 0.02 0.03 13 1 0.01 -0.04 0.16 -0.02 0.05 -0.09 0.05 0.01 -0.12 14 1 0.04 0.10 0.07 -0.09 -0.06 -0.03 -0.08 -0.08 -0.06 15 1 0.02 0.02 0.16 -0.02 -0.05 -0.08 -0.07 -0.11 -0.09 16 8 -0.03 0.01 -0.02 -0.04 0.01 -0.02 0.01 0.00 0.03 17 8 0.02 0.03 0.00 0.03 0.03 0.00 -0.01 -0.01 0.00 18 1 0.01 -0.49 0.37 0.01 -0.55 0.43 -0.01 0.19 -0.14 19 8 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1427.3077 1430.3519 1492.6926 Red. masses -- 1.3641 1.3840 1.0497 Frc consts -- 1.6373 1.6684 1.3781 IR Inten -- 12.3367 16.8458 3.1528 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.23 0.26 -0.08 -0.11 0.17 0.35 0.26 0.37 2 6 0.02 0.09 -0.06 0.00 0.05 -0.04 -0.03 -0.02 -0.02 3 1 -0.09 -0.38 0.11 -0.03 -0.23 0.06 0.34 -0.27 0.02 4 1 0.14 -0.19 0.23 0.08 -0.12 0.15 -0.20 0.33 -0.09 5 6 -0.07 -0.06 0.05 -0.01 -0.04 0.03 -0.03 -0.01 -0.01 6 1 0.39 0.21 -0.10 -0.05 0.15 -0.02 0.05 0.03 -0.04 7 6 0.03 0.01 -0.03 0.00 0.02 0.01 0.02 0.01 0.00 8 1 0.05 0.06 0.02 0.13 -0.04 -0.07 -0.03 -0.02 -0.03 9 1 -0.12 -0.06 0.00 -0.14 -0.04 0.04 -0.02 -0.04 0.02 10 6 -0.02 0.01 0.02 0.02 -0.03 -0.08 -0.02 0.01 0.00 11 1 0.12 -0.02 -0.05 -0.01 0.19 0.18 0.00 -0.02 -0.03 12 6 0.00 -0.02 -0.06 -0.01 0.06 0.13 -0.02 0.01 0.00 13 1 -0.08 0.00 0.23 0.19 -0.02 -0.45 0.23 -0.26 0.16 14 1 -0.01 0.17 0.18 0.03 -0.34 -0.35 0.27 0.16 0.09 15 1 0.08 0.04 0.17 -0.18 -0.12 -0.38 -0.11 -0.11 -0.20 16 8 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.29 -0.23 0.00 0.10 -0.08 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.5946 1498.5452 1505.4790 Red. masses -- 1.0674 1.0489 1.0533 Frc consts -- 1.4030 1.3878 1.4065 IR Inten -- 0.0155 6.2037 5.7407 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.08 0.18 0.25 0.19 0.22 0.15 0.18 -0.13 2 6 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 3 1 0.30 0.01 -0.05 0.16 -0.21 0.03 -0.37 -0.16 0.10 4 1 0.05 -0.08 -0.25 -0.14 0.25 0.01 -0.12 0.19 0.41 5 6 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 6 1 0.01 0.01 0.00 0.10 0.02 -0.04 -0.09 0.04 -0.01 7 6 0.00 -0.06 -0.02 0.00 0.01 0.00 -0.02 0.01 0.01 8 1 0.01 0.29 0.41 -0.01 -0.03 -0.05 0.05 -0.04 -0.06 9 1 -0.03 0.46 -0.19 0.02 -0.05 0.02 0.06 -0.05 0.02 10 6 0.00 0.00 -0.01 0.03 -0.02 0.00 0.02 0.02 0.00 11 1 0.00 0.00 0.00 -0.10 -0.01 0.05 -0.06 -0.04 -0.05 12 6 0.02 0.02 0.00 0.03 -0.02 0.01 0.02 0.02 -0.02 13 1 0.10 -0.03 -0.20 -0.37 0.39 -0.18 0.19 -0.12 -0.18 14 1 -0.32 0.00 0.08 -0.31 -0.25 -0.17 -0.36 0.10 0.19 15 1 -0.08 -0.29 0.18 0.18 0.25 0.25 -0.11 -0.41 0.24 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 -0.02 0.01 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 -- 1517.2079 3029.7585 3060.5638 Red. masses -- 1.0686 1.0836 1.0358 Frc consts -- 1.4493 5.8604 5.7162 IR Inten -- 12.7943 27.4375 8.9606 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.15 -0.12 0.03 -0.02 -0.01 0.39 -0.35 -0.14 2 6 0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.03 -0.03 3 1 -0.32 -0.14 0.08 -0.01 -0.02 -0.06 0.09 0.19 0.57 4 1 -0.09 0.15 0.35 -0.04 -0.01 0.00 -0.45 -0.23 -0.03 5 6 0.02 -0.01 -0.01 -0.01 -0.02 -0.08 0.00 0.00 0.00 6 1 -0.04 0.02 -0.02 0.12 0.31 0.93 0.00 0.00 -0.02 7 6 0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.27 0.38 0.00 0.02 -0.01 0.00 -0.02 0.02 9 1 -0.01 0.43 -0.18 0.00 -0.03 -0.09 0.00 -0.01 -0.02 10 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.03 0.00 -0.01 0.01 -0.01 0.04 -0.04 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.09 0.05 0.14 -0.04 -0.05 -0.01 -0.10 -0.10 -0.02 14 1 0.27 -0.06 -0.12 -0.01 0.02 -0.02 -0.03 0.12 -0.10 15 1 0.06 0.26 -0.19 0.02 -0.01 0.00 0.13 -0.05 -0.02 16 8 -0.01 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 -0.02 0.02 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 46 47 48 A A A Frequencies -- 3061.3174 3071.8765 3092.0669 Red. masses -- 1.0361 1.0592 1.0861 Frc consts -- 5.7212 5.8891 6.1184 IR Inten -- 13.0792 4.0762 7.8429 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.09 0.04 0.02 -0.02 -0.01 0.02 -0.02 -0.01 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.02 -0.05 -0.15 0.00 0.00 0.02 -0.01 -0.03 -0.07 4 1 0.13 0.06 0.01 -0.03 -0.01 0.00 0.05 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.06 0.01 0.02 0.05 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 -0.02 8 1 0.00 0.00 0.00 -0.06 0.52 -0.42 0.00 -0.08 0.06 9 1 0.00 0.00 0.01 0.05 0.24 0.69 0.02 0.07 0.19 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.05 11 1 0.01 -0.02 0.02 0.02 -0.06 0.06 -0.17 0.70 -0.62 12 6 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.35 -0.37 -0.07 0.00 0.00 0.00 -0.07 -0.07 -0.01 14 1 -0.12 0.47 -0.40 0.00 0.01 -0.01 0.02 -0.10 0.08 15 1 0.47 -0.19 -0.09 0.00 0.00 0.00 0.08 -0.03 -0.01 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 -- 3128.4082 3138.7018 3141.1564 Red. masses -- 1.1047 1.1019 1.1014 Frc consts -- 6.3698 6.3959 6.4027 IR Inten -- 8.5205 17.1608 19.5626 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.01 -0.51 0.46 0.17 -0.15 0.14 0.05 2 6 0.00 0.00 0.01 0.03 -0.05 -0.06 0.01 -0.02 -0.02 3 1 -0.01 -0.02 -0.05 0.10 0.18 0.58 0.03 0.06 0.19 4 1 -0.05 -0.03 0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.02 0.07 0.01 0.02 0.07 0.00 0.01 0.04 7 6 -0.01 0.03 -0.09 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.06 -0.57 0.43 0.01 -0.06 0.05 -0.01 0.07 -0.05 9 1 0.04 0.22 0.59 0.01 0.03 0.07 0.00 -0.02 -0.06 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.04 -0.13 0.11 0.00 0.00 0.00 -0.04 0.15 -0.14 12 6 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.02 -0.08 0.02 13 1 0.07 0.07 0.01 -0.14 -0.14 -0.03 0.46 0.48 0.10 14 1 -0.03 0.10 -0.09 0.04 -0.15 0.14 -0.12 0.45 -0.41 15 1 -0.08 0.03 0.02 0.05 -0.01 -0.01 -0.07 0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3144.8073 3145.7604 3837.0400 Red. masses -- 1.1029 1.1028 1.0685 Frc consts -- 6.4263 6.4299 9.2686 IR Inten -- 7.5965 25.0380 43.4244 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.21 -0.08 0.11 -0.11 -0.04 0.00 0.00 0.00 2 6 -0.08 -0.02 -0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 3 1 0.04 0.11 0.35 0.01 0.04 0.13 0.00 0.00 0.00 4 1 0.68 0.36 0.04 0.29 0.15 0.02 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 0.01 0.01 0.03 0.01 0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.01 -0.05 0.03 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 -0.07 0.07 0.00 0.00 0.00 12 6 0.04 -0.01 0.00 -0.08 0.02 -0.01 0.00 0.00 0.00 13 1 -0.12 -0.14 -0.03 0.26 0.29 0.05 0.00 0.00 0.00 14 1 -0.01 0.09 -0.07 0.04 -0.23 0.20 0.00 0.00 0.00 15 1 -0.30 0.13 0.06 0.69 -0.29 -0.14 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 -0.05 -0.02 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.30 0.44 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 -- 751.683272185.504312250.89976 X 0.99986 -0.00337 -0.01648 Y 0.00214 0.99724 -0.07417 Z 0.01668 0.07413 0.99711 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11523 0.03963 0.03848 Rotational constants (GHZ): 2.40093 0.82578 0.80179 Zero-point vibrational energy 436045.0 (Joules/Mol) 104.21727 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.27 117.71 132.87 196.38 266.45 (Kelvin) 301.82 318.80 332.65 367.76 472.65 518.91 552.84 638.16 743.17 757.55 820.07 1216.07 1246.66 1292.82 1321.39 1348.37 1470.70 1481.26 1542.80 1627.12 1685.85 1705.58 1725.18 1830.44 1839.73 1896.37 1969.77 1969.89 1999.51 2022.17 2044.91 2053.57 2057.95 2147.65 2148.95 2156.07 2166.05 2182.92 4359.14 4403.46 4404.55 4419.74 4448.79 4501.08 4515.89 4519.42 4524.67 4526.04 5520.64 Zero-point correction= 0.166081 (Hartree/Particle) Thermal correction to Energy= 0.177091 Thermal correction to Enthalpy= 0.178035 Thermal correction to Gibbs Free Energy= 0.128407 Sum of electronic and zero-point Energies= -497.698592 Sum of electronic and thermal Energies= -497.687582 Sum of electronic and thermal Enthalpies= -497.686638 Sum of electronic and thermal Free Energies= -497.736266 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.126 38.399 104.451 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.693 Vibrational 109.349 32.438 32.767 Vibration 1 0.594 1.981 5.269 Vibration 2 0.600 1.962 3.847 Vibration 3 0.602 1.955 3.610 Vibration 4 0.614 1.917 2.853 Vibration 5 0.631 1.860 2.275 Vibration 6 0.642 1.826 2.046 Vibration 7 0.648 1.808 1.946 Vibration 8 0.653 1.793 1.870 Vibration 9 0.666 1.753 1.692 Vibration 10 0.712 1.619 1.267 Vibration 11 0.735 1.553 1.119 Vibration 12 0.753 1.504 1.022 Vibration 13 0.803 1.375 0.816 Vibration 14 0.872 1.213 0.618 Vibration 15 0.881 1.191 0.595 Vibration 16 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.865196D-59 -59.062885 -135.997319 Total V=0 0.213212D+18 17.328811 39.901061 Vib (Bot) 0.101858D-72 -72.992006 -168.070305 Vib (Bot) 1 0.519781D+01 0.715821 1.648238 Vib (Bot) 2 0.251665D+01 0.400823 0.922929 Vib (Bot) 3 0.222540D+01 0.347407 0.799935 Vib (Bot) 4 0.149115D+01 0.173522 0.399548 Vib (Bot) 5 0.108260D+01 0.034469 0.079369 Vib (Bot) 6 0.946894D+00 -0.023699 -0.054569 Vib (Bot) 7 0.892105D+00 -0.049584 -0.114171 Vib (Bot) 8 0.851447D+00 -0.069842 -0.160818 Vib (Bot) 9 0.761522D+00 -0.118318 -0.272436 Vib (Bot) 10 0.569287D+00 -0.244669 -0.563371 Vib (Bot) 11 0.507978D+00 -0.294155 -0.677317 Vib (Bot) 12 0.469152D+00 -0.328686 -0.756827 Vib (Bot) 13 0.388650D+00 -0.410442 -0.945077 Vib (Bot) 14 0.313488D+00 -0.503779 -1.159994 Vib (Bot) 15 0.304727D+00 -0.516088 -1.188338 Vib (Bot) 16 0.270028D+00 -0.568592 -1.309231 Vib (V=0) 0.251009D+04 3.399690 7.828075 Vib (V=0) 1 0.572181D+01 0.757533 1.744284 Vib (V=0) 2 0.306584D+01 0.486549 1.120321 Vib (V=0) 3 0.278088D+01 0.444181 1.022766 Vib (V=0) 4 0.207275D+01 0.316546 0.728874 Vib (V=0) 5 0.169249D+01 0.228526 0.526200 Vib (V=0) 6 0.157080D+01 0.196120 0.451583 Vib (V=0) 7 0.152267D+01 0.182605 0.420465 Vib (V=0) 8 0.148740D+01 0.172428 0.397031 Vib (V=0) 9 0.141100D+01 0.149526 0.344297 Vib (V=0) 10 0.125769D+01 0.099572 0.229273 Vib (V=0) 11 0.121277D+01 0.083779 0.192907 Vib (V=0) 12 0.118564D+01 0.073953 0.170284 Vib (V=0) 13 0.113328D+01 0.054339 0.125120 Vib (V=0) 14 0.109015D+01 0.037485 0.086314 Vib (V=0) 15 0.108554D+01 0.035646 0.082079 Vib (V=0) 16 0.106826D+01 0.028675 0.066027 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.688363D+06 5.837818 13.442072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000018 -0.000000142 0.000002444 2 6 -0.000003809 0.000006305 0.000001351 3 1 -0.000000929 0.000002422 -0.000000526 4 1 0.000002002 0.000001222 0.000001626 5 6 0.000023472 0.000000053 -0.000010318 6 1 -0.000003564 -0.000002257 0.000008202 7 6 -0.000000911 -0.000000541 -0.000002452 8 1 0.000000187 -0.000002162 0.000000160 9 1 -0.000001259 0.000001437 -0.000001736 10 6 -0.000001770 -0.000000339 -0.000003165 11 1 0.000002533 0.000003912 0.000002665 12 6 -0.000001813 0.000000573 -0.000007381 13 1 0.000002904 0.000000711 0.000000432 14 1 0.000000074 -0.000003516 -0.000000133 15 1 -0.000001947 -0.000000634 0.000001233 16 8 -0.000014204 0.000000813 0.000009490 17 8 -0.000002092 0.000001698 -0.000003311 18 1 0.000006691 -0.000004577 0.000002960 19 8 -0.000010314 0.000009823 -0.000012309 20 8 0.000004769 -0.000014801 0.000010767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023472 RMS 0.000005864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018997 RMS 0.000003671 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 --- 0.00156 0.00207 0.00248 0.00410 0.00481 Eigenvalues --- 0.00582 0.01095 0.03424 0.03743 0.03932 Eigenvalues --- 0.04179 0.04383 0.04438 0.04592 0.04628 Eigenvalues --- 0.05413 0.05620 0.06888 0.06929 0.07177 Eigenvalues --- 0.11190 0.12394 0.12487 0.12990 0.13558 Eigenvalues --- 0.14350 0.14496 0.17935 0.18220 0.18879 Eigenvalues --- 0.19184 0.19776 0.22642 0.24458 0.27051 Eigenvalues --- 0.28880 0.30093 0.30451 0.32047 0.33032 Eigenvalues --- 0.33777 0.34110 0.34184 0.34274 0.34405 Eigenvalues --- 0.34473 0.34580 0.34663 0.34952 0.35034 Eigenvalues --- 0.35655 0.43949 0.52787 0.53848 Angle between quadratic step and forces= 78.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033706 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R3 2.05695 0.00000 0.00000 0.00001 0.00001 2.05696 R4 2.86697 0.00001 0.00000 0.00004 0.00004 2.86700 R5 2.06923 0.00001 0.00000 0.00002 0.00002 2.06925 R6 2.88339 0.00001 0.00000 0.00005 0.00005 2.88344 R7 2.69146 -0.00001 0.00000 -0.00006 -0.00006 2.69140 R8 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R9 2.06155 0.00000 0.00000 0.00001 0.00001 2.06155 R10 2.87189 0.00000 0.00000 0.00001 0.00001 2.87190 R11 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R12 2.85829 0.00000 0.00000 -0.00001 -0.00001 2.85829 R13 2.76070 0.00001 0.00000 0.00002 0.00002 2.76072 R14 2.05844 0.00000 0.00000 0.00001 0.00001 2.05845 R15 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R16 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R17 2.69327 0.00000 0.00000 0.00001 0.00001 2.69328 R18 1.81806 0.00001 0.00000 0.00001 0.00001 1.81808 R19 2.45560 -0.00002 0.00000 -0.00004 -0.00004 2.45556 A1 1.89218 0.00000 0.00000 0.00002 0.00002 1.89219 A2 1.88770 0.00000 0.00000 -0.00002 -0.00002 1.88769 A3 1.92516 0.00000 0.00000 -0.00001 -0.00001 1.92514 A4 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A5 1.93134 0.00000 0.00000 0.00003 0.00003 1.93137 A6 1.92747 0.00000 0.00000 -0.00002 -0.00002 1.92746 A7 1.91779 0.00000 0.00000 -0.00004 -0.00004 1.91775 A8 1.98404 0.00000 0.00000 -0.00002 -0.00002 1.98402 A9 1.82587 0.00000 0.00000 0.00002 0.00002 1.82589 A10 1.92484 0.00000 0.00000 -0.00001 -0.00001 1.92482 A11 1.88201 0.00000 0.00000 0.00005 0.00005 1.88205 A12 1.92455 0.00000 0.00000 0.00001 0.00001 1.92456 A13 1.89938 0.00000 0.00000 0.00000 0.00000 1.89938 A14 1.89286 0.00000 0.00000 0.00000 0.00000 1.89286 A15 1.99241 0.00000 0.00000 -0.00001 -0.00001 1.99239 A16 1.88326 0.00000 0.00000 0.00002 0.00002 1.88328 A17 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A18 1.89669 0.00000 0.00000 -0.00001 -0.00001 1.89669 A19 1.94039 0.00000 0.00000 -0.00001 -0.00001 1.94038 A20 2.00442 0.00000 0.00000 -0.00003 -0.00003 2.00439 A21 1.89022 0.00001 0.00000 0.00005 0.00005 1.89026 A22 1.93873 0.00000 0.00000 0.00000 0.00000 1.93873 A23 1.83729 0.00000 0.00000 0.00003 0.00003 1.83731 A24 1.84161 0.00000 0.00000 -0.00003 -0.00003 1.84158 A25 1.91981 0.00000 0.00000 -0.00001 -0.00001 1.91980 A26 1.93483 0.00000 0.00000 0.00000 0.00000 1.93482 A27 1.93053 0.00000 0.00000 0.00002 0.00002 1.93056 A28 1.89063 0.00000 0.00000 -0.00001 -0.00001 1.89062 A29 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A30 1.90007 0.00000 0.00000 0.00000 0.00000 1.90006 A31 1.89028 0.00001 0.00000 0.00003 0.00003 1.89031 A32 1.76340 0.00001 0.00000 0.00003 0.00003 1.76342 A33 1.95623 0.00000 0.00000 0.00001 0.00001 1.95624 D1 -1.01526 0.00000 0.00000 0.00035 0.00035 -1.01491 D2 1.15127 0.00000 0.00000 0.00029 0.00029 1.15156 D3 -3.03144 0.00000 0.00000 0.00030 0.00030 -3.03114 D4 -3.10901 0.00000 0.00000 0.00032 0.00032 -3.10869 D5 -0.94247 0.00000 0.00000 0.00026 0.00026 -0.94222 D6 1.15800 0.00000 0.00000 0.00027 0.00027 1.15827 D7 1.07043 0.00000 0.00000 0.00031 0.00031 1.07075 D8 -3.04622 0.00000 0.00000 0.00025 0.00025 -3.04597 D9 -0.94574 0.00000 0.00000 0.00026 0.00026 -0.94548 D10 3.07538 0.00000 0.00000 -0.00020 -0.00020 3.07518 D11 1.03092 0.00000 0.00000 -0.00022 -0.00022 1.03070 D12 -1.08621 0.00000 0.00000 -0.00021 -0.00021 -1.08642 D13 -1.04509 0.00000 0.00000 -0.00028 -0.00028 -1.04536 D14 -3.08954 0.00000 0.00000 -0.00030 -0.00030 -3.08984 D15 1.07651 0.00000 0.00000 -0.00029 -0.00029 1.07623 D16 1.03150 0.00000 0.00000 -0.00022 -0.00022 1.03128 D17 -1.01295 0.00000 0.00000 -0.00024 -0.00024 -1.01319 D18 -3.13008 0.00000 0.00000 -0.00023 -0.00023 -3.13031 D19 2.99281 0.00000 0.00000 0.00009 0.00009 2.99290 D20 0.95182 0.00000 0.00000 0.00011 0.00011 0.95193 D21 -1.15069 0.00000 0.00000 0.00009 0.00009 -1.15060 D22 1.12872 0.00000 0.00000 -0.00034 -0.00034 1.12838 D23 -1.09115 0.00000 0.00000 -0.00031 -0.00031 -1.09146 D24 3.13914 0.00000 0.00000 -0.00029 -0.00029 3.13884 D25 -3.03126 0.00000 0.00000 -0.00035 -0.00035 -3.03161 D26 1.03206 0.00000 0.00000 -0.00032 -0.00032 1.03174 D27 -1.02084 0.00000 0.00000 -0.00030 -0.00030 -1.02114 D28 -0.98629 0.00000 0.00000 -0.00033 -0.00033 -0.98662 D29 3.07703 0.00000 0.00000 -0.00031 -0.00031 3.07672 D30 1.02413 0.00000 0.00000 -0.00028 -0.00028 1.02384 D31 1.18104 0.00000 0.00000 -0.00024 -0.00024 1.18080 D32 -0.90955 0.00000 0.00000 -0.00022 -0.00022 -0.90977 D33 -3.01901 0.00000 0.00000 -0.00023 -0.00023 -3.01924 D34 -1.03967 0.00000 0.00000 -0.00020 -0.00020 -1.03988 D35 -3.13026 0.00000 0.00000 -0.00018 -0.00018 -3.13045 D36 1.04346 0.00000 0.00000 -0.00020 -0.00020 1.04327 D37 -3.02192 0.00000 0.00000 -0.00022 -0.00022 -3.02214 D38 1.17068 0.00000 0.00000 -0.00020 -0.00020 1.17048 D39 -0.93878 0.00000 0.00000 -0.00021 -0.00021 -0.93899 D40 -1.28260 0.00000 0.00000 0.00013 0.00013 -1.28248 D41 0.79421 0.00000 0.00000 0.00015 0.00015 0.79435 D42 2.84609 0.00000 0.00000 0.00015 0.00015 2.84624 D43 -1.95193 0.00000 0.00000 0.00001 0.00001 -1.95192 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-5.745005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5258 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4243 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5197 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5125 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4609 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4252 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4138 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1574 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3035 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8026 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6575 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4359 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8814 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6772 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.6147 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.285 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.831 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2688 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8263 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.4526 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.1564 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.9028 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6589 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6726 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.1763 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.8448 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.3015 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0809 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2688 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.5165 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.9971 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8573 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6114 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3253 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1069 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8658 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3052 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0353 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0836 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.1703 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.963 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.6888 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.1331 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.9998 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.3484 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.3314 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.5353 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.1871 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.2063 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.0676 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.2352 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -59.879 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.0177 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.6796 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 59.1009 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -58.0378 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.3406 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.4752 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.5354 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.9296 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 64.6708 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -62.5181 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 179.8592 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -173.6783 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 59.1328 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -58.4899 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -56.5101 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 176.3009 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 58.6783 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 67.6687 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -52.1133 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -172.9765 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.5688 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.3508 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.786 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.1431 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 67.0749 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -53.7882 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -73.4878 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 45.5047 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 163.0688 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -111.8373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE374\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.4839615211,1.7622413288,1.669109493\C,1.26075543 51,1.6525187115,0.9132837713\H,1.0838420505,2.3878600816,0.1285073367\ H,2.2210299956,1.8625192966,1.3808174959\C,1.2454420264,0.2467854071,0 .3428689211\H,1.3911218154,-0.4827247138,1.1463555154\C,-0.0188941386, -0.0806182823,-0.4460588405\H,0.0820742366,-1.0783200808,-0.8743936531 \H,-0.1062778777,0.6303223589,-1.2688831142\C,-1.2956059318,-0.0317135 937,0.3768759276\H,-1.4955899556,0.9787079143,0.7337946515\C,-1.360070 8647,-1.031648912,1.5099075507\H,-0.6248902327,-0.7782167692,2.2726735 303\H,-1.148362846,-2.0388893719,1.1511061743\H,-2.345092889,-1.022816 075,1.9732276113\O,2.3861523536,0.1918495454,-0.5081778357\O,2.5630059 918,-1.1569767816,-0.9331884318\H,3.3792380551,-1.3876103991,-0.479134 394\O,-2.4183705237,-0.3598493515,-0.498313387\O,-2.7024562215,0.61139 76867,-1.3135023228\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.864672 8\S2=0.754611\S2-1=0.\S2A=0.750014\RMSD=1.802e-09\RMSF=5.864e-06\ZeroP oint=0.1660808\Thermal=0.1770908\Dipole=0.8398096,-0.2303504,1.4663768 \DipoleDeriv=-0.0254315,0.0278251,0.1067308,0.0243419,0.0397153,0.0002 187,0.1068669,-0.0133063,-0.0067633,-0.0126109,0.0246571,0.0219799,-0. 0027325,-0.0237322,-0.0679362,0.0215721,-0.0985015,0.0200956,0.0708741 ,0.0232961,-0.0325677,0.0115311,-0.0136074,0.0331214,-0.025931,0.10317 24,-0.0280912,-0.0773435,-0.0643444,-0.0922305,-0.0264957,0.0419525,-0 .0190858,-0.0728835,-0.0197323,0.0467883,0.7597485,-0.0891683,-0.14283 41,0.0348736,0.3213413,0.0205323,-0.0931305,0.0622305,0.4475812,-0.017 9186,0.056124,-0.0231906,-0.0108535,-0.0790282,0.1091043,-0.0023049,0. 0471879,-0.094775,-0.1313559,0.0103605,-0.0151489,-0.0415289,0.0449295 ,-0.0227102,-0.0622725,-0.0060257,-0.1097444,0.0533282,-0.0312475,-0.0 059331,-0.0145119,-0.0637676,-0.0615386,-0.0102473,-0.0368248,0.043238 9,0.029279,-0.0135683,0.0114094,-0.0043798,0.0010588,0.0818299,0.01486 11,0.0580828,-0.0127699,0.551841,-0.0277992,0.1094899,0.0407668,0.2855 507,-0.0332284,0.0962393,-0.1010691,0.5064119,0.0050542,0.0625677,-0.0 04682,0.0032503,-0.082486,-0.0526909,-0.01506,0.0172343,-0.0280599,-0. 0042478,-0.0133224,-0.0038138,-0.0219951,0.0430719,0.0634922,-0.018084 8,0.0792567,-0.0610907,-0.0071146,-0.0214811,-0.1050186,-0.0239774,0.0 389578,-0.0262971,-0.1024009,-0.0145838,-0.0016189,0.0700978,0.0429443 ,0.0205933,0.0263893,-0.0702523,-0.0120779,0.0228071,-0.0781533,0.0292 192,-0.0760612,-0.0179543,0.1025224,0.0083819,0.0573928,0.0199602,0.06 82355,0.014561,0.0415454,-0.5955755,-0.0287369,0.0379636,-0.1033083,-0 .1103021,0.0703088,0.1257867,-0.0199982,-0.3160936,-0.3061708,0.084444 9,0.1987728,0.1322682,-0.3701707,-0.1085056,0.1649364,0.0023422,-0.259 6916,0.259508,-0.0141509,-0.0916306,-0.0135245,0.2486009,-0.0322926,-0 .0840564,-0.0177311,0.234075,-0.3085615,0.0380965,-0.0653504,0.0057776 ,-0.3179577,0.1346323,-0.1230284,0.1832941,-0.3378758,-0.2373391,-0.04 85428,-0.0270618,-0.0242731,0.0087329,-0.096837,-0.0119048,-0.1614359, -0.1123813\Polar=89.5355179,-3.2723697,81.3447239,2.1942168,-1.3037674 ,79.3836503\PG=C01 [X(C5H11O4)]\NImag=0\\0.19937834,-0.01914138,0.0527 9657,-0.14705962,0.02157673,0.18863274,-0.18328668,0.01689412,0.133939 35,0.58921005,0.01851066,-0.04956702,-0.01903748,-0.00334912,0.4954448 5,0.13494036,-0.01777063,-0.17641763,0.00126079,-0.03143831,0.56993032 ,0.00436149,-0.01696843,0.01663004,-0.05540705,0.02883187,-0.03301950, 0.05409315,-0.00127551,0.00274003,-0.00365719,0.02851873,-0.16623380,0 .12871778,-0.03122190,0.18372916,-0.00510552,0.01410662,-0.01508721,-0 .03277372,0.13077283,-0.19010199,0.03568051,-0.14116999,0.20266866,-0. 01854889,-0.00393801,-0.01037244,-0.26002460,-0.04490540,-0.10462514,- 0.00315298,-0.00063139,-0.00049139,0.27971494,0.00299411,-0.00038238,0 .00207773,-0.04229504,-0.05730826,-0.01969275,0.02016483,0.00470729,0. 00786743,0.04882604,0.06165090,0.02057732,0.00503649,0.01101229,-0.103 21945,-0.02020362,-0.09693535,-0.02057227,-0.00564928,-0.00917240,0.11 327918,0.02490591,0.10130532,-0.00060702,0.02414276,0.00822003,-0.0796 7886,-0.00331458,-0.00325748,-0.00138930,0.00492998,0.00229137,-0.0000 3352,-0.03042123,-0.01074252,0.45937949,-0.00071547,0.00118656,0.00258 595,-0.00989151,-0.18783249,-0.02968214,-0.00015208,-0.02394479,-0.009 30876,0.00063129,-0.00584403,-0.00171484,0.00450313,0.58098709,-0.0018 8009,-0.02069835,-0.00888132,-0.00496969,-0.03637114,-0.09328911,0.000 88910,0.02514155,0.01011459,0.00094805,-0.01430316,-0.00706809,0.02858 955,-0.05938118,0.52966242,0.00009287,0.00022655,-0.00012930,0.0004548 2,-0.00022550,-0.00077204,0.00072119,0.00015613,0.00022257,0.00025543, -0.00008407,0.00057066,-0.05607569,0.02980269,-0.03423113,0.07006965,0 .00045785,0.00093395,-0.00015650,0.00455550,-0.02123870,0.02085200,-0. 00045485,-0.00469930,-0.00266940,-0.00061336,0.00088468,0.00007822,0.0 2516640,-0.16284337,0.12152600,-0.02421327,0.17644093,-0.00007425,0.00 100717,0.00058031,0.00149246,-0.01049168,0.01118225,-0.00005170,-0.003 45056,-0.00033575,0.00008998,0.00075972,0.00041387,-0.03357977,0.11747 311,-0.17678202,0.02472332,-0.13152989,0.20140859,-0.00005505,-0.00030 347,-0.00001480,0.00166881,-0.00410705,-0.00318858,0.00013756,0.000774 00,0.00033714,0.00057093,0.00199541,0.00069449,-0.13322472,-0.01374587 ,-0.04682916,-0.00391660,-0.00210397,-0.00589103,0.47334350,0.00069152 ,0.00082933,0.00003717,-0.02873095,-0.00828263,-0.01739940,-0.00089200 ,0.00140257,-0.00031071,-0.00025960,-0.00573306,-0.00300423,-0.0158287 8,-0.08809951,-0.00985806,0.01843698,0.00505534,0.01264160,-0.01574463 ,0.61341778,0.00012608,0.00030052,-0.00030882,-0.01238765,-0.00424186, -0.00740632,0.00084864,0.00138653,0.00143714,0.00076771,-0.00168766,-0 .00038369,-0.05861022,-0.01472408,-0.12070228,-0.02086847,-0.00553243, -0.01232558,0.00047646,-0.01685973,0.54747534,0.00009159,0.00021123,-0 .00005841,-0.00553731,-0.00008229,-0.00229994,-0.00001641,0.00024549,0 .00012832,-0.00009030,-0.00161084,-0.00086943,0.00295462,-0.02793431,- 0.01116230,0.00092753,0.00059721,0.00047274,-0.04877233,0.02262647,0.0 0962365,0.05853152,0.00007570,-0.00000987,-0.00000945,-0.00141817,0.00 079303,-0.00083069,0.00010866,0.00046637,0.00005673,0.00011719,-0.0002 8369,-0.00039837,0.00012169,-0.00651777,-0.00163572,-0.00044424,0.0006 4180,-0.00009715,0.02138438,-0.27387136,-0.09210184,-0.02449369,0.2946 2335,0.00013072,0.00023968,0.00014217,-0.00315424,0.00040552,-0.000766 34,-0.00005471,-0.00026036,0.00003202,-0.00000990,-0.00107164,-0.00010 637,0.00127897,-0.01779343,-0.00812105,0.00055893,0.00008031,0.0003081 1,0.00940073,-0.09099025,-0.08876632,-0.01184068,0.10342309,0.09519347 ,-0.00002081,-0.00006121,0.00006655,0.00081103,0.00115063,0.00061392,0 .00021054,-0.00073377,0.00020891,0.00004375,0.00004338,0.00035608,-0.0 0519054,0.01883104,-0.02400423,-0.00444108,-0.00153921,-0.00254214,-0. 04810329,0.01451636,-0.01608432,-0.00065855,0.00153475,-0.00214895,0.0 5645575,-0.00006661,-0.00002322,-0.00009641,0.00006980,0.00134496,-0.0 0111704,-0.00013766,0.00002957,0.00031102,0.00006666,-0.00000399,0.000 10372,-0.00057775,0.00419814,-0.00593261,-0.00153004,0.00053875,-0.001 03318,0.01329610,-0.16619005,0.13000560,0.00179326,-0.01737395,0.02242 122,-0.01391148,0.17503761,-0.00006192,0.00004586,0.00007709,0.0006053 7,0.00078984,0.00029846,-0.00019755,-0.00096258,-0.00009310,0.00013541 ,-0.00017671,0.00046048,-0.00248850,0.01247371,-0.01639173,-0.00258937 ,-0.00104388,-0.00097386,-0.01481365,0.12860064,-0.19537270,0.00081540 ,-0.00886594,0.01079656,0.01733544,-0.14185544,0.21447359,-0.00118821, -0.00085315,0.00032766,0.00077090,-0.00073646,-0.00096602,0.00014093,- 0.00001631,-0.00010328,0.00008828,0.00096703,0.00062579,-0.02584390,-0 .00112036,0.01131110,0.00115313,0.00045909,0.00062192,-0.14198684,0.01 038270,0.05893398,-0.00643824,0.00122967,0.00235205,0.00088769,-0.0004 7044,-0.00096861,0.42224957,-0.00088722,-0.00036964,-0.00125825,-0.000 68040,-0.00004785,0.00046824,-0.00019021,-0.00007468,0.00019351,0.0004 6900,-0.00024188,-0.00022867,-0.00495019,-0.00159867,0.00535367,0.0009 0041,-0.00007149,0.00033325,0.00942225,-0.08425182,-0.00370348,0.02830 590,-0.00178254,-0.01845816,-0.02039474,0.00057963,0.01321164,-0.02860 742,0.63070742,-0.00050069,-0.00083588,-0.00050951,-0.00108648,0.00030 176,0.00034799,0.00017098,-0.00003937,-0.00001558,0.00002484,-0.000382 91,-0.00024741,-0.00738782,0.00268392,0.01456343,-0.00107597,0.0007293 0,-0.00110810,0.05130425,-0.00625780,-0.12253870,0.01325934,-0.0004439 2,-0.00907995,0.02269782,-0.00266177,-0.01542880,-0.05155172,0.0070201 8,0.47528383,-0.00118771,-0.00068195,-0.00109507,-0.00087068,-0.000081 66,0.00013031,-0.00010444,-0.00015190,0.00011855,0.00030072,-0.0001651 7,-0.00017468,0.00126868,0.00105139,0.00041078,-0.00001940,-0.00007128 ,-0.00000094,-0.00461780,0.02665305,0.01008473,-0.00446039,-0.00047286 ,0.00286125,0.00113529,-0.00069769,-0.00026095,-0.05801109,0.05526855, 0.02114331,0.07184422,-0.00094662,-0.00000098,0.00024591,-0.00049727,- 0.00015259,-0.00081158,0.00008228,-0.00009650,0.00006562,-0.00025015,0 .00012725,0.00030229,0.00011638,-0.00043674,-0.00077981,-0.00004384,-0 .00000959,0.00000027,0.00074681,0.00084751,0.00038218,-0.00052754,0.00 103403,0.00026015,0.00032148,0.00060890,-0.00011130,0.04837255,-0.2764 8579,-0.07994383,-0.04721320,0.29937567,-0.00088159,-0.00027488,0.0000 7559,-0.00029460,-0.00020406,-0.00000035,0.00014955,0.00009587,-0.0001 3385,-0.00007801,0.00015815,0.00002084,-0.00051146,-0.00025597,-0.0001 9188,0.00003749,0.00001847,0.00006787,0.00594918,-0.01676000,-0.005667 84,0.00287418,0.00003618,-0.00113861,-0.00061080,-0.00022116,0.0004223 8,0.01950450,-0.07292052,-0.07546361,-0.01473993,0.08575865,0.08801545 ,0.00003073,-0.00025232,-0.00005319,-0.00020943,0.00010878,0.00012824, 0.00011141,0.00009349,-0.00004776,0.00000100,-0.00007344,-0.00008799,0 .00080573,0.00003290,0.00086663,-0.00102263,-0.00041617,0.00052719,0.0 0188094,-0.02090212,0.02466054,0.00088486,-0.00015214,-0.00054715,-0.0 0565226,0.00028522,0.00325685,-0.07967346,-0.00997265,0.01366205,0.000 84663,0.00394759,-0.00439575,0.58980790,0.00007068,-0.00003645,0.00008 793,0.00003797,-0.00026021,0.00005103,-0.00000305,0.00007340,-0.000099 38,-0.00003894,0.00007442,0.00000609,-0.00011573,-0.00027499,0.0001408 2,-0.00017636,0.00029661,0.00000819,-0.00241606,0.00060954,0.00020813, 0.00070194,0.00129451,-0.00118951,0.00088924,0.00072262,-0.00110244,-0 .00351466,-0.14806374,0.06475873,-0.00132105,-0.01785859,0.02570164,-0 .00446669,0.54055418,0.00003400,-0.00017267,0.00027427,-0.00012768,-0. 00008178,-0.00028902,0.00007274,0.00006371,-0.00008974,-0.00009838,-0. 00000327,0.00003408,0.00129350,-0.00015638,0.00068218,-0.00009567,0.00 067052,-0.00045876,0.00458796,0.01284019,-0.01443579,-0.00111982,0.000 58016,0.00043280,0.00193822,0.00017848,-0.00040328,0.00871379,0.055191 41,-0.14181478,0.00031838,-0.00533294,0.00917689,0.00133950,0.04617213 ,0.53193493,0.00010382,0.00005659,-0.00007026,0.00001204,0.00004889,-0 .00007457,0.00000868,0.00005931,0.00000302,-0.00000908,0.00001647,0.00 003679,-0.00137616,-0.00062765,0.00091753,-0.00121435,-0.00039557,0.00 107468,-0.00007025,0.00064233,-0.00050313,-0.00001509,-0.00005721,0.00 006697,0.00009131,-0.00003308,-0.00015968,-0.00026674,0.00084051,0.002 13693,0.00013422,0.00034427,-0.00019740,-0.16920814,-0.04371108,-0.128 73494,0.18377713,0.00010766,-0.00033025,-0.00012696,-0.00022503,0.0000 8700,0.00027064,0.00011676,-0.00003327,-0.00010596,0.00005904,0.000029 16,-0.00004535,-0.00083001,0.00043458,0.00019016,-0.00014749,-0.000035 44,0.00034538,-0.00020282,0.00044837,-0.00076319,-0.00008453,0.0000321 1,-0.00000661,0.00020062,-0.00007258,-0.00010264,0.01635552,0.00697976 ,0.01365295,0.00026750,0.00049736,-0.00099128,-0.04457705,-0.06213215, -0.04474206,0.04843148,0.06444405,0.00002546,0.00028776,0.00001934,0.0 0015413,0.00002377,0.00016893,-0.00008042,-0.00014182,0.00005219,-0.00 003987,-0.00000833,0.00004936,-0.00005517,0.00080997,-0.00149486,0.001 19300,-0.00030494,0.00022303,0.00019390,-0.00043207,0.00021915,-0.0000 5351,0.00015932,0.00005046,-0.00002730,0.00013724,0.00017530,-0.016941 71,-0.01040565,-0.01512545,-0.00005971,0.00022057,0.00091477,-0.127353 02,-0.04336053,-0.17905283,0.14012949,0.04633150,0.19320842,-0.0000001 4,0.00013164,0.00001983,0.00010735,-0.00004124,-0.00005096,-0.00006222 ,0.00004511,0.00002630,0.00000187,0.00001283,0.00001008,0.00011486,-0. 00026841,0.00004799,-0.00007580,0.00004374,-0.00022075,0.00017118,-0.0 0112550,-0.00041624,0.00021763,-0.00001076,0.00019251,-0.00000728,0.00 012428,-0.00000517,-0.00100148,-0.00130671,-0.00154610,0.00081750,-0.0 0043302,0.00043701,-0.05881444,0.04834536,0.01905741,0.00474716,-0.021 40273,-0.00647520,0.05750218,0.00003862,0.00008699,0.00012848,0.000110 21,0.00004967,-0.00014311,0.00002585,0.00005401,0.00000179,-0.00005113 ,0.00003776,0.00004629,-0.00000346,-0.00011594,0.00018876,-0.00018037, -0.00012947,-0.00012557,0.00061019,0.00102227,-0.00113500,-0.00076230, 0.00026129,0.00075011,0.00014473,0.00046772,0.00005366,0.00413950,-0.0 2351829,-0.00823003,-0.00019034,-0.00112429,0.00393771,0.04792981,-0.2 7393758,-0.08277147,0.00136855,-0.00538017,-0.00141443,-0.05247310,0.2 9961155,-0.00003387,0.00009541,-0.00006566,0.00000666,0.00002234,-0.00 007136,-0.00005014,0.00001021,0.00006953,0.00002354,-0.00004777,-0.000 00746,0.00008065,-0.00018531,0.00008965,-0.00002859,-0.00000826,-0.000 09563,-0.00064630,0.00044332,0.00189201,0.00013542,-0.00052346,-0.0003 2050,-0.00021325,-0.00028074,0.00001998,-0.00517350,0.02678061,0.00932 316,0.00004743,0.00305115,-0.00380476,0.01883218,-0.08501937,-0.079219 10,0.00614237,-0.02032337,-0.00734152,-0.02058693,0.08832741,0.0833550 6,-0.00000823,0.00006438,0.00000135,-0.00000603,0.00001788,0.00010339, 0.00000073,-0.00005452,0.00000343,-0.00001715,-0.00001586,-0.00001006, 0.00013278,0.00045635,-0.00038963,0.00025387,-0.00022898,0.00025164,0. 00064268,-0.00052623,-0.00051120,0.00005617,-0.00000958,-0.00013667,-0 .00007053,0.00009932,-0.00004112,-0.00023095,0.00025446,-0.00092712,0. 00028198,-0.00051885,0.00027589,-0.27141254,0.00401154,0.10527186,-0.0 1792360,0.00088794,0.00950941,-0.00405787,-0.00046420,0.00091897,0.291 70474,-0.00000198,0.00005674,0.00000719,-0.00003568,0.00006786,-0.0000 1729,0.00000619,0.00003116,0.00002934,-0.00001176,-0.00003641,-0.00001 596,0.00061271,0.00002031,0.00031254,-0.00006693,-0.00005207,-0.000142 92,0.00153726,-0.00270134,0.00288805,-0.00013693,0.00010617,0.00036713 ,-0.00104501,0.00035058,0.00080611,-0.02300775,0.00014462,0.00943023,- 0.00027246,0.00044222,-0.00075341,0.00585157,-0.04946670,-0.00218514,- 0.00689819,-0.00104474,0.00368611,0.02775194,0.00132718,-0.01156697,-0 .00400740,0.04979855,-0.00004484,0.00004453,0.00002109,0.00011375,-0.0 0002192,0.00004349,-0.00001582,-0.00006791,0.00000228,0.00001564,0.000 05247,0.00003923,-0.00103241,0.00016167,-0.00066673,0.00023707,-0.0002 9131,0.00030413,-0.00145680,0.00426180,-0.00327714,-0.00036246,0.00004 765,0.00031752,0.00148869,0.00016104,-0.00068745,0.02410036,-0.0014572 6,-0.01272433,-0.00050024,-0.00011166,0.00081835,0.10265802,-0.0018847 5,-0.09422178,-0.02126972,0.00076574,0.01110570,0.00923910,0.00063265, -0.00497660,-0.11405731,-0.00120827,0.10172175,0.00016474,-0.00119509, -0.00122430,-0.00196804,0.00849779,0.00739359,0.00043499,-0.00055233,- 0.00051160,0.00068128,-0.00022587,-0.00068960,-0.16032069,-0.04655006, 0.06635071,-0.00811837,-0.00047128,0.01481852,-0.04895716,0.00066410,0 .03103429,0.00202537,-0.00001159,0.00105377,0.00295094,0.00083707,0.00 137431,-0.00173740,-0.00287026,-0.00847259,-0.00010890,0.00036367,0.00 013820,-0.00019585,0.00030507,0.00001958,0.00005033,-0.00004532,-0.000 06259,0.00004132,-0.00010866,0.00004262,-0.00019465,-0.00024324,0.0002 3762,0.28484692,0.00063015,-0.00579043,-0.00238289,0.02966871,-0.01160 728,-0.02760046,0.00075582,0.00121513,-0.00001465,0.00097472,0.0016114 7,0.00013064,-0.00604833,-0.08411104,0.00411789,-0.02037036,0.00004210 ,0.01468397,-0.00508493,0.00329188,0.00530456,0.00016703,-0.00094220,0 .00036201,-0.00002046,0.00030726,-0.00067235,-0.00047072,-0.00080109,- 0.00137018,-0.00010864,0.00011030,-0.00003693,0.00003806,0.00025360,0. 00034772,-0.00012586,-0.00019129,-0.00038500,0.00011530,0.00001217,0.0 0001340,-0.00016690,0.00000471,-0.00019493,-0.01853443,0.37194400,-0.0 0041574,-0.00085554,0.00026152,0.01277141,-0.01029792,-0.01279389,-0.0 0052971,0.00065200,0.00083075,0.00052849,0.00083733,0.00023451,0.07381 112,0.03286330,-0.10901938,0.03473070,-0.00096287,-0.02523082,-0.00161 959,-0.00111027,0.00956431,0.00047671,-0.00026797,0.00008454,0.0009312 8,-0.00023454,0.00228572,-0.00226278,-0.00081371,-0.00056237,0.0000651 9,0.00010749,0.00004366,-0.00019316,-0.00017843,-0.00059063,-0.0000016 3,0.00012440,0.00072980,-0.00006204,-0.00005210,-0.00004784,0.00028507 ,-0.00007490,0.00032745,-0.13419607,0.05115367,0.17329090,0.00064525,0 .00179908,0.00088908,-0.00651723,-0.00045882,0.00355190,-0.00012963,0. 00002944,0.00001034,0.00035969,-0.00001035,0.00028789,0.00167850,0.042 07567,0.00652448,0.00168289,-0.00127907,-0.00143480,-0.00121040,0.0003 8346,-0.00081209,-0.00225071,0.00171448,0.00095039,-0.00033624,0.00052 105,0.00004307,0.00098960,0.00076691,0.00043341,-0.00018645,-0.0000612 7,0.00009027,-0.00003409,-0.00008444,0.00000340,0.00005098,0.00001765, -0.00010982,0.00006880,0.00005521,0.00000434,-0.00007297,0.00003191,0. 00001575,-0.06911170,0.02505119,0.01535590,0.45742123,-0.00017813,-0.0 0196652,-0.00036727,0.00634144,0.00454947,-0.00310783,-0.00021748,0.00 043710,0.00030822,-0.00019956,0.00061325,0.00060885,0.00280086,-0.0213 9776,-0.01004552,-0.00169091,0.00353684,-0.00014542,-0.00059248,0.0015 0238,0.00036445,0.00081957,0.00045076,0.00059980,-0.00001507,-0.000260 61,-0.00008108,-0.00073260,-0.00002576,0.00002534,-0.00016664,0.000137 97,0.00007136,0.00000873,-0.00011498,-0.00011803,0.00003965,-0.0000786 4,0.00007698,0.00006093,0.00009059,0.00003612,0.00002231,0.00005477,0. 00002093,0.01961199,-0.24348336,-0.08034499,-0.13437713,0.30508637,0.0 0030384,-0.00200795,0.00007956,0.00642958,0.00000621,-0.00258884,0.000 23744,-0.00085383,-0.00022085,0.00009457,0.00069829,0.00022341,-0.0003 3427,-0.03133720,-0.01395914,-0.00277935,-0.00190493,0.00349026,-0.001 27874,0.00146907,0.00176317,0.00031403,0.00018051,0.00021389,0.0002095 9,-0.00006113,-0.00013344,-0.00026221,-0.00017243,-0.00023402,-0.00005 751,0.00006050,0.00003557,-0.00006245,0.00009290,0.00008992,-0.0000393 9,-0.00001209,0.00001546,-0.00006159,-0.00004348,-0.00001581,-0.000000 69,-0.00005050,-0.00001977,0.00293399,-0.03357620,-0.04475729,0.206098 04,0.04498453,0.19111421,0.00005742,-0.00015380,-0.00008420,0.00048294 ,-0.00011516,0.00008180,-0.00000926,-0.00012525,-0.00002501,0.00000894 ,0.00008614,0.00001945,-0.00361609,0.00114468,0.00018244,-0.00038738,0 .00046977,0.00034628,0.00012514,-0.00028589,-0.00011578,0.00016181,0.0 0034577,0.00003038,0.00004550,-0.00001868,0.00004751,-0.00006767,0.000 26322,0.00009103,-0.00007435,-0.00001083,0.00004780,0.00003914,0.00002 770,-0.00005479,-0.00002027,0.00002843,0.00008679,-0.00005377,-0.00003 666,-0.00002637,0.00005170,-0.00001935,0.00000830,0.00390571,-0.005687 65,0.00022701,-0.38309970,0.10826260,-0.21179831,0.38224448,-0.0002039 8,-0.00013377,-0.00019460,0.00073731,0.00020670,-0.00037162,-0.0000205 3,0.00012778,0.00001712,-0.00006543,-0.00008358,-0.00011988,-0.0003233 1,-0.00419097,0.00170577,0.00004480,0.00061827,-0.00002066,-0.00070668 ,-0.00048687,0.00003970,0.00015592,0.00036095,0.00004120,-0.00000469,- 0.00000150,-0.00001231,0.00015776,0.00029993,-0.00011166,-0.00010805,- 0.00001225,0.00007043,-0.00002589,0.00003832,0.00000465,-0.00000373,0. 00002610,0.00001206,-0.00001503,-0.00002164,-0.00003397,-0.00000238,-0 .00003161,0.00002283,0.04076546,-0.03207020,0.00945718,0.06387144,-0.0 4931618,0.02249488,-0.10416718,0.08470573,-0.00004133,-0.00035074,-0.0 0021586,0.00097635,0.00020362,-0.00102982,-0.00007342,0.00020914,0.000 04084,-0.00008139,-0.00008413,0.00003062,0.00059574,-0.00481677,0.0027 1395,0.00002986,0.00065983,-0.00093419,0.00020673,-0.00011112,-0.00067 265,-0.00001293,0.00009126,-0.00002499,-0.00010270,-0.00010373,-0.0001 3992,0.00011835,0.00007471,0.00020895,-0.00003697,0.00000035,-0.000002 08,-0.00000012,-0.00000865,0.00001161,0.00001841,-0.00004051,-0.000036 36,0.00003539,0.00003346,0.00002194,-0.00001950,0.00002198,-0.00001094 ,0.01922384,-0.00981841,0.00493648,-0.23174368,0.04702027,-0.13521910, 0.21087214,-0.03301846,0.13038394,-0.00007317,-0.00001054,0.00010647,0 .00000193,0.00032014,-0.00007633,-0.00000125,-0.00014444,0.00003037,-0 .00012636,-0.00020517,-0.00003930,0.00004214,0.00192589,0.00661781,-0. 00009297,0.00010856,-0.00051686,-0.04674115,-0.01100024,-0.02561660,0. 00269853,-0.00006736,-0.00067395,0.00202287,-0.00032306,-0.00096936,-0 .09982949,-0.06270813,-0.02521998,-0.00945381,-0.00593172,-0.00963161, -0.00230355,0.00333757,-0.00901734,0.00057279,-0.00027517,0.00120085,0 .00047338,-0.00030517,0.00068731,0.00052512,0.00003665,0.00079081,-0.0 0430481,-0.00072557,0.00005413,0.00012123,0.00015618,0.00002832,0.0001 5842,-0.00005834,0.00005036,0.20878761,-0.00022097,-0.00001539,0.00051 731,0.00024277,-0.00001691,-0.00041720,0.00013364,0.00005845,-0.000023 86,-0.00015550,0.00021521,0.00019965,0.00012371,-0.00002737,0.00060486 ,-0.00027345,0.00008101,-0.00004829,-0.00234848,0.00023212,0.00071621, -0.00017342,0.00110740,0.00063492,-0.00015061,-0.00048838,-0.00026736, -0.04230972,-0.10432527,-0.01247888,-0.02918994,-0.01011603,-0.0214640 8,0.02148137,0.00546818,0.02048276,0.00044042,-0.00331181,0.00449986,0 .00059143,0.00092402,-0.00045821,0.00048192,0.00113455,-0.00084167,-0. 00017475,0.00018815,-0.00008502,0.00000817,0.00017040,-0.00000174,-0.0 0001447,-0.00001858,0.00005014,0.02005458,0.39473282,-0.00005166,0.000 20901,0.00028136,0.00012951,-0.00008832,-0.00035878,-0.00007909,-0.000 03524,0.00003955,-0.00012477,0.00001882,0.00009106,0.00172172,0.000483 38,-0.00111361,0.00004096,-0.00018281,0.00006071,-0.00133169,0.0018157 9,0.00824676,0.00033193,0.00030425,0.00069156,0.00013230,0.00092325,-0 .00002660,-0.03158905,-0.03131669,-0.06665717,-0.02262153,-0.00513533, -0.01708724,-0.02491759,-0.00229374,-0.02821802,0.00025002,0.00363503, -0.00241687,0.00046092,-0.00053369,0.00156282,-0.00075938,-0.00123995, 0.00164894,0.00040263,-0.00003932,0.00034312,-0.00014246,0.00007618,0. 00010981,0.00005084,0.00000229,-0.00005340,0.14448573,-0.17967012,0.28 726159,0.00004966,0.00003300,-0.00003877,-0.00001396,-0.00006936,0.000 12629,0.00005189,0.00005566,-0.00000253,-0.00002394,0.00000079,-0.0000 5243,0.00097968,0.00055068,-0.00018993,-0.00024712,-0.00007112,-0.0001 0650,-0.00088515,0.00029896,-0.00063039,-0.00031027,0.00050532,-0.0003 1043,-0.00017411,0.00067373,-0.00105749,-0.01000463,0.03607673,-0.0271 5548,0.00246579,0.00213928,0.00183705,-0.00588194,-0.00187901,-0.00340 174,0.00055520,0.00131753,-0.00123473,-0.00019022,0.00015272,-0.000162 53,0.00034474,-0.00008157,-0.00016553,-0.00008401,-0.00005711,0.000043 69,-0.00006905,0.00004573,0.00002509,0.00004729,-0.00002748,-0.0000151 1,-0.05247746,0.03145330,-0.06638933,0.06586761,0.00006092,-0.00000424 ,0.00002261,-0.00005342,0.00000420,0.00004036,0.00003227,0.00001030,-0 .00002751,-0.00002369,-0.00003412,-0.00003797,-0.00010425,0.00040876,- 0.00027647,-0.00012076,0.00000913,-0.00016731,-0.00240997,0.00095754,- 0.00084667,0.00018183,-0.00039041,0.00018481,0.00024401,0.00022851,-0. 00072743,0.01977579,0.00294712,0.01415383,-0.00234767,0.00311215,-0.00 196617,0.00106095,0.00276000,-0.00096800,-0.00043611,-0.00036817,0.000 20764,-0.00014607,0.00028215,-0.00033254,-0.00030120,-0.00020658,-0.00 009163,-0.00006225,0.00001612,0.00008291,-0.00005455,0.00001392,0.0000 3459,0.00000661,-0.00001663,-0.00001224,0.05581536,-0.28599259,0.21306 722,-0.07111779,0.27626284,0.00001332,0.00001685,0.00002868,0.00013413 ,-0.00004782,0.00007735,0.00004533,0.00001136,-0.00003707,0.00001391,0 .00008248,0.00000570,0.00011696,-0.00017893,-0.00014501,0.00022531,-0. 00002741,0.00020557,0.00391954,0.00098406,0.00125994,-0.00065226,0.000 29536,0.00006105,-0.00024510,-0.00064380,0.00064132,-0.01679062,0.0321 0761,-0.03821758,0.00436758,0.00177132,0.00389885,-0.00827301,-0.00209 079,-0.00384294,0.00027449,0.00194421,-0.00146402,-0.00010158,0.000348 57,-0.00036791,0.00023165,-0.00029337,0.00023481,0.00013310,-0.0000225 4,0.00006946,-0.00001541,0.00001711,0.00001301,0.00001269,0.00001503,- 0.00000902,-0.08229081,0.18805072,-0.18440559,0.09888078,-0.22234003,0 .22199339\\0.00000002,0.00000014,-0.00000244,0.00000381,-0.00000630,-0 .00000135,0.00000093,-0.00000242,0.00000053,-0.00000200,-0.00000122,-0 .00000163,-0.00002347,-0.00000005,0.00001032,0.00000356,0.00000226,-0. 00000820,0.00000091,0.00000054,0.00000245,-0.00000019,0.00000216,-0.00 000016,0.00000126,-0.00000144,0.00000174,0.00000177,0.00000034,0.00000 316,-0.00000253,-0.00000391,-0.00000266,0.00000181,-0.00000057,0.00000 738,-0.00000290,-0.00000071,-0.00000043,-0.00000007,0.00000352,0.00000 013,0.00000195,0.00000063,-0.00000123,0.00001420,-0.00000081,-0.000009 49,0.00000209,-0.00000170,0.00000331,-0.00000669,0.00000458,-0.0000029 6,0.00001031,-0.00000982,0.00001231,-0.00000477,0.00001480,-0.00001077 \\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 2 days 21 hours 58 minutes 50.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 22:28:33 2017.