Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224539/Gau-24555.inp" -scrdir="/scratch/7224539/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24567. 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-r008.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 1.95222 -1.54117 -1.9251 6 2.28118 -1.11961 -0.96775 1 2.53399 -1.94667 -0.29277 1 3.18312 -0.52859 -1.15438 6 1.1843 -0.24427 -0.36933 1 0.91948 0.5623 -1.06393 6 -0.0706 -1.03646 0.01759 1 0.1689 -1.68719 0.86862 1 -0.34507 -1.69505 -0.81641 6 -1.2748 -0.17349 0.38654 1 -0.98276 0.6638 1.0255 6 -2.43548 -0.95159 0.98993 1 -2.14306 -1.35565 1.96589 1 -2.73069 -1.78583 0.34257 1 -3.29787 -0.29399 1.13382 8 1.60096 0.36668 0.86781 8 2.54323 1.42958 0.53675 1 3.30788 1.15751 1.07517 8 -1.71532 0.43357 -0.8903 8 -2.51309 1.47055 -0.70186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0971 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5256 estimate D2E/DX2 ! ! R5 R(5,6) 1.0969 estimate D2E/DX2 ! ! R6 R(5,7) 1.5336 estimate D2E/DX2 ! ! R7 R(5,16) 1.4413 estimate D2E/DX2 ! ! R8 R(7,8) 1.0978 estimate D2E/DX2 ! ! R9 R(7,9) 1.0976 estimate D2E/DX2 ! ! R10 R(7,10) 1.5267 estimate D2E/DX2 ! ! R11 R(10,11) 1.093 estimate D2E/DX2 ! ! R12 R(10,12) 1.5221 estimate D2E/DX2 ! ! R13 R(10,19) 1.4808 estimate D2E/DX2 ! ! R14 R(12,13) 1.096 estimate D2E/DX2 ! ! R15 R(12,14) 1.0964 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4585 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.3218 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4491 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8167 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3249 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7928 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9099 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4621 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3097 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.01 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8427 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0011 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.556 estimate D2E/DX2 ! ! A12 A(7,5,16) 103.8244 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8605 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.8366 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.4804 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7356 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.6505 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.9992 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.3174 estimate D2E/DX2 ! ! A20 A(7,10,12) 114.0985 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.9505 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.3227 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.6354 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9371 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.7558 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.1141 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.241 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4861 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3481 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8303 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5081 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2623 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2231 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.2206 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.381 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.8813 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.405 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -54.8034 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.9343 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.8883 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.5101 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.7723 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 68.4991 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -47.4803 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -169.7075 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -167.7293 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 76.2912 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -45.936 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -52.8856 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -168.865 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 68.9077 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 73.7754 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -47.4913 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -164.062 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -43.255 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -170.2783 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 70.5514 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 78.6531 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -48.3702 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -167.5405 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -165.3937 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 67.583 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -51.5873 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 66.5679 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -53.4212 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -174.1621 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -60.4527 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 179.5582 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 58.8173 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -176.5438 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 63.467 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.2738 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -163.2269 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -45.4867 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 74.1977 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -124.3464 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 1.952219 -1.541171 -1.925099 2 6 0 2.281180 -1.119611 -0.967749 3 1 0 2.533991 -1.946671 -0.292768 4 1 0 3.183119 -0.528591 -1.154384 5 6 0 1.184304 -0.244273 -0.369327 6 1 0 0.919482 0.562304 -1.063933 7 6 0 -0.070598 -1.036463 0.017589 8 1 0 0.168896 -1.687189 0.868624 9 1 0 -0.345071 -1.695048 -0.816414 10 6 0 -1.274795 -0.173488 0.386537 11 1 0 -0.982756 0.663801 1.025502 12 6 0 -2.435479 -0.951592 0.989925 13 1 0 -2.143064 -1.355652 1.965892 14 1 0 -2.730688 -1.785829 0.342574 15 1 0 -3.297868 -0.293986 1.133815 16 8 0 1.600955 0.366682 0.867809 17 8 0 2.543232 1.429584 0.536747 18 1 0 3.307879 1.157514 1.075170 19 8 0 -1.715320 0.433572 -0.890302 20 8 0 -2.513093 1.470548 -0.701859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096562 0.000000 3 H 1.779717 1.097060 0.000000 4 H 1.770433 1.094363 1.781769 0.000000 5 C 2.166117 1.525602 2.173862 2.166198 0.000000 6 H 2.496550 2.166174 3.081605 2.514416 1.096893 7 C 2.849659 2.551208 2.776452 3.495444 1.533639 8 H 3.317597 2.855898 2.647610 3.810571 2.155361 9 H 2.555465 2.692810 2.937093 3.731350 2.154907 10 C 4.198552 3.920994 4.255876 4.730067 2.573618 11 H 4.709780 4.219821 4.573829 4.850589 2.732452 12 C 5.300647 5.109559 5.227917 6.028734 3.930737 13 H 5.652041 5.313746 5.227398 6.228032 4.214236 14 H 5.208821 5.222989 5.305316 6.228535 4.267360 15 H 6.202890 6.018638 6.227125 6.877070 4.727766 16 O 3.400533 2.457854 2.751199 2.719195 1.441308 17 O 3.903251 2.971628 3.476676 2.665301 2.338686 18 H 4.257033 3.226907 3.479385 2.798111 2.925944 19 O 4.291999 4.288402 4.907061 4.999020 3.023030 20 O 5.523204 5.455701 6.108830 6.053773 4.089246 6 7 8 9 10 6 H 0.000000 7 C 2.169333 0.000000 8 H 3.059146 1.097753 0.000000 9 H 2.599230 1.097557 1.761697 0.000000 10 C 2.731319 1.526741 2.146612 2.150959 0.000000 11 H 2.827463 2.176883 2.622607 3.059978 1.092985 12 C 4.214971 2.558379 2.708982 2.861013 1.522074 13 H 4.715674 2.862321 2.580518 3.330044 2.155404 14 H 4.562426 2.782668 2.948567 2.653802 2.172832 15 H 4.832119 3.494639 3.745637 3.805966 2.160039 16 O 2.057742 2.342174 2.503833 3.297629 2.965357 17 O 2.439450 3.630843 3.932161 4.465049 4.143638 18 H 3.261055 4.164867 4.241251 5.005921 4.821481 19 O 2.643653 2.385452 3.337921 2.532600 1.480845 20 O 3.569114 3.573303 4.430664 3.838547 2.328270 11 12 13 14 15 11 H 0.000000 12 C 2.172824 0.000000 13 H 2.511740 1.096030 0.000000 14 H 3.085830 1.096432 1.779190 0.000000 15 H 2.507754 1.094013 1.775686 1.781390 0.000000 16 O 2.605515 4.248006 4.264962 4.865419 4.950324 17 O 3.641139 5.537412 5.635722 6.179872 6.119284 18 H 4.319232 6.118967 6.068127 6.757533 6.763593 19 O 2.063967 2.443883 3.397371 2.734355 2.670365 20 O 2.444698 2.955490 3.904001 3.426686 2.664423 16 17 18 19 20 16 O 0.000000 17 O 1.458509 0.000000 18 H 1.892618 0.973964 0.000000 19 O 3.754079 4.600410 5.442398 0.000000 20 O 4.539578 5.205982 6.094222 1.321844 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 1.952219 -1.541171 -1.925099 2 6 0 2.281180 -1.119611 -0.967749 3 1 0 2.533991 -1.946671 -0.292768 4 1 0 3.183119 -0.528591 -1.154384 5 6 0 1.184304 -0.244273 -0.369327 6 1 0 0.919482 0.562304 -1.063933 7 6 0 -0.070598 -1.036463 0.017589 8 1 0 0.168896 -1.687189 0.868624 9 1 0 -0.345071 -1.695048 -0.816414 10 6 0 -1.274795 -0.173488 0.386537 11 1 0 -0.982756 0.663801 1.025502 12 6 0 -2.435479 -0.951592 0.989925 13 1 0 -2.143064 -1.355652 1.965892 14 1 0 -2.730688 -1.785829 0.342574 15 1 0 -3.297868 -0.293986 1.133815 16 8 0 1.600955 0.366682 0.867809 17 8 0 2.543232 1.429584 0.536747 18 1 0 3.307879 1.157514 1.075170 19 8 0 -1.715320 0.433572 -0.890302 20 8 0 -2.513093 1.470548 -0.701859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4100387 0.8451026 0.7763100 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 487.7731624897 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 = 487.7618888883 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864511480 A.U. after 19 cycles NFock= 19 Conv=0.61D-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 -- -19.36756 -19.32112 -19.31923 -19.31660 -10.35968 Alpha occ. eigenvalues -- -10.35412 -10.30912 -10.29292 -10.28750 -1.28809 Alpha occ. eigenvalues -- -1.22493 -1.02862 -0.98722 -0.88418 -0.85477 Alpha occ. eigenvalues -- -0.80313 -0.71054 -0.69026 -0.63785 -0.61565 Alpha occ. eigenvalues -- -0.59074 -0.58262 -0.56155 -0.55420 -0.52932 Alpha occ. eigenvalues -- -0.50505 -0.49464 -0.49225 -0.48391 -0.47132 Alpha occ. eigenvalues -- -0.46264 -0.44021 -0.42731 -0.40913 -0.36700 Alpha occ. eigenvalues -- -0.36570 -0.35418 Alpha virt. eigenvalues -- 0.02706 0.03246 0.03715 0.04320 0.05093 Alpha virt. eigenvalues -- 0.05514 0.05729 0.06685 0.07390 0.07993 Alpha virt. eigenvalues -- 0.08058 0.08252 0.09851 0.10685 0.11297 Alpha virt. eigenvalues -- 0.11724 0.11853 0.12544 0.12685 0.13358 Alpha virt. eigenvalues -- 0.13498 0.13681 0.14434 0.15082 0.15194 Alpha virt. eigenvalues -- 0.15584 0.16046 0.16343 0.16689 0.17831 Alpha virt. eigenvalues -- 0.18672 0.18888 0.19560 0.19893 0.20059 Alpha virt. eigenvalues -- 0.20285 0.21090 0.21436 0.21746 0.22217 Alpha virt. eigenvalues -- 0.23420 0.23770 0.24136 0.24914 0.25307 Alpha virt. eigenvalues -- 0.25743 0.26451 0.26483 0.27136 0.27725 Alpha virt. eigenvalues -- 0.28470 0.28643 0.28986 0.29651 0.29713 Alpha virt. eigenvalues -- 0.30708 0.32209 0.32491 0.33049 0.33476 Alpha virt. eigenvalues -- 0.33706 0.33922 0.34080 0.34613 0.35709 Alpha virt. eigenvalues -- 0.35897 0.36219 0.36833 0.37679 0.37783 Alpha virt. eigenvalues -- 0.38146 0.38249 0.39085 0.39402 0.39758 Alpha virt. eigenvalues -- 0.40417 0.40645 0.40802 0.41226 0.42096 Alpha virt. eigenvalues -- 0.42860 0.42930 0.43946 0.44261 0.44429 Alpha virt. eigenvalues -- 0.44847 0.45323 0.45532 0.46291 0.46684 Alpha virt. eigenvalues -- 0.46926 0.47514 0.47748 0.48330 0.48378 Alpha virt. eigenvalues -- 0.49583 0.50319 0.50513 0.51021 0.51970 Alpha virt. eigenvalues -- 0.52510 0.53022 0.53500 0.53667 0.55241 Alpha virt. eigenvalues -- 0.55889 0.56749 0.57218 0.57772 0.57839 Alpha virt. eigenvalues -- 0.58716 0.59148 0.59468 0.60608 0.61233 Alpha virt. eigenvalues -- 0.62226 0.63079 0.63400 0.63932 0.64407 Alpha virt. eigenvalues -- 0.64863 0.66744 0.67943 0.68398 0.70197 Alpha virt. eigenvalues -- 0.70427 0.71134 0.72009 0.72714 0.72957 Alpha virt. eigenvalues -- 0.73226 0.74533 0.74913 0.75022 0.75373 Alpha virt. eigenvalues -- 0.75854 0.77029 0.77566 0.78419 0.78775 Alpha virt. eigenvalues -- 0.79257 0.79768 0.80110 0.81293 0.81616 Alpha virt. eigenvalues -- 0.82621 0.83243 0.83902 0.84328 0.85760 Alpha virt. eigenvalues -- 0.86302 0.86976 0.87541 0.88096 0.88529 Alpha virt. eigenvalues -- 0.89056 0.89116 0.90072 0.90758 0.91527 Alpha virt. eigenvalues -- 0.91862 0.92387 0.92663 0.94268 0.94536 Alpha virt. eigenvalues -- 0.95529 0.95793 0.96037 0.96495 0.97699 Alpha virt. eigenvalues -- 0.98153 0.98900 0.99287 0.99752 1.00376 Alpha virt. eigenvalues -- 1.00559 1.01600 1.01970 1.02208 1.03227 Alpha virt. eigenvalues -- 1.03648 1.04326 1.05300 1.06108 1.06416 Alpha virt. eigenvalues -- 1.07042 1.07276 1.08125 1.08318 1.09311 Alpha virt. eigenvalues -- 1.10009 1.10729 1.11715 1.11953 1.12823 Alpha virt. eigenvalues -- 1.13594 1.14337 1.15160 1.16332 1.16598 Alpha virt. eigenvalues -- 1.17155 1.18041 1.18908 1.19557 1.19876 Alpha virt. eigenvalues -- 1.20260 1.20852 1.22258 1.24460 1.25226 Alpha virt. eigenvalues -- 1.25805 1.26546 1.26644 1.27912 1.29033 Alpha virt. eigenvalues -- 1.29708 1.30423 1.31685 1.31771 1.32358 Alpha virt. eigenvalues -- 1.32868 1.33506 1.35256 1.36443 1.37356 Alpha virt. eigenvalues -- 1.38548 1.38690 1.39186 1.40614 1.41183 Alpha virt. eigenvalues -- 1.41955 1.42570 1.43241 1.43615 1.44323 Alpha virt. eigenvalues -- 1.45680 1.47001 1.47292 1.47974 1.49225 Alpha virt. eigenvalues -- 1.49452 1.49869 1.50236 1.51804 1.52398 Alpha virt. eigenvalues -- 1.52620 1.53877 1.54172 1.55311 1.56118 Alpha virt. eigenvalues -- 1.57297 1.57440 1.57856 1.59279 1.59842 Alpha virt. eigenvalues -- 1.60299 1.60415 1.61617 1.62174 1.63394 Alpha virt. eigenvalues -- 1.63519 1.64986 1.65847 1.66906 1.67667 Alpha virt. eigenvalues -- 1.67907 1.68563 1.69045 1.69781 1.70806 Alpha virt. eigenvalues -- 1.71184 1.73845 1.74258 1.74782 1.75162 Alpha virt. eigenvalues -- 1.76305 1.76874 1.77093 1.77854 1.79526 Alpha virt. eigenvalues -- 1.80206 1.80959 1.82749 1.83040 1.83238 Alpha virt. eigenvalues -- 1.84825 1.85396 1.85978 1.87071 1.87664 Alpha virt. eigenvalues -- 1.89152 1.90479 1.91712 1.92364 1.92935 Alpha virt. eigenvalues -- 1.93307 1.95523 1.97120 1.98149 1.98996 Alpha virt. eigenvalues -- 1.99723 2.02035 2.02221 2.03230 2.03723 Alpha virt. eigenvalues -- 2.05489 2.05855 2.07376 2.08354 2.09066 Alpha virt. eigenvalues -- 2.09450 2.10076 2.10201 2.11472 2.12593 Alpha virt. eigenvalues -- 2.13657 2.14304 2.14912 2.16593 2.16978 Alpha virt. eigenvalues -- 2.17373 2.19162 2.20048 2.21183 2.22058 Alpha virt. eigenvalues -- 2.23144 2.24094 2.24516 2.26022 2.26758 Alpha virt. eigenvalues -- 2.29272 2.31870 2.32524 2.33610 2.35646 Alpha virt. eigenvalues -- 2.36245 2.38051 2.38761 2.39608 2.40909 Alpha virt. eigenvalues -- 2.42246 2.43224 2.45326 2.45996 2.46610 Alpha virt. eigenvalues -- 2.47315 2.49631 2.51350 2.52783 2.54495 Alpha virt. eigenvalues -- 2.55421 2.55969 2.58201 2.58584 2.62440 Alpha virt. eigenvalues -- 2.63620 2.65019 2.67240 2.68391 2.70444 Alpha virt. eigenvalues -- 2.70706 2.72933 2.75571 2.75746 2.78692 Alpha virt. eigenvalues -- 2.79320 2.80388 2.81350 2.84557 2.85850 Alpha virt. eigenvalues -- 2.87516 2.88266 2.91580 2.92170 2.95275 Alpha virt. eigenvalues -- 2.99719 3.00528 3.02159 3.03083 3.05350 Alpha virt. eigenvalues -- 3.07483 3.12904 3.14805 3.15807 3.16998 Alpha virt. eigenvalues -- 3.18349 3.22985 3.23227 3.25156 3.25524 Alpha virt. eigenvalues -- 3.28505 3.29399 3.30385 3.31348 3.32309 Alpha virt. eigenvalues -- 3.34947 3.36680 3.38289 3.39016 3.41638 Alpha virt. eigenvalues -- 3.43764 3.43844 3.45485 3.46236 3.46983 Alpha virt. eigenvalues -- 3.47180 3.50277 3.50768 3.51710 3.52754 Alpha virt. eigenvalues -- 3.54593 3.55105 3.56078 3.57663 3.58384 Alpha virt. eigenvalues -- 3.58551 3.60776 3.61649 3.62472 3.63886 Alpha virt. eigenvalues -- 3.64736 3.67143 3.68546 3.70163 3.72440 Alpha virt. eigenvalues -- 3.73334 3.74163 3.74747 3.76817 3.78932 Alpha virt. eigenvalues -- 3.79888 3.80510 3.82065 3.83511 3.86350 Alpha virt. eigenvalues -- 3.89204 3.89395 3.90595 3.90890 3.92610 Alpha virt. eigenvalues -- 3.92934 3.94356 3.97242 3.98126 3.99616 Alpha virt. eigenvalues -- 4.00990 4.01166 4.02660 4.04209 4.05669 Alpha virt. eigenvalues -- 4.06852 4.08334 4.08747 4.10152 4.10646 Alpha virt. eigenvalues -- 4.11160 4.12516 4.13421 4.16056 4.17496 Alpha virt. eigenvalues -- 4.17953 4.19864 4.21403 4.22823 4.25036 Alpha virt. eigenvalues -- 4.26155 4.27121 4.30017 4.31156 4.31670 Alpha virt. eigenvalues -- 4.33823 4.35342 4.35876 4.38024 4.40556 Alpha virt. eigenvalues -- 4.42024 4.43350 4.44354 4.45109 4.46277 Alpha virt. eigenvalues -- 4.47666 4.50301 4.50960 4.52408 4.52839 Alpha virt. eigenvalues -- 4.54777 4.57110 4.58633 4.60024 4.60724 Alpha virt. eigenvalues -- 4.61241 4.62537 4.63546 4.64455 4.65392 Alpha virt. eigenvalues -- 4.69264 4.70465 4.71422 4.73951 4.77273 Alpha virt. eigenvalues -- 4.77795 4.80081 4.81395 4.86329 4.88067 Alpha virt. eigenvalues -- 4.89913 4.90939 4.92148 4.93392 4.95191 Alpha virt. eigenvalues -- 4.97157 4.97695 4.99461 5.00662 5.02711 Alpha virt. eigenvalues -- 5.03006 5.04219 5.06919 5.08305 5.08883 Alpha virt. eigenvalues -- 5.12776 5.14092 5.14447 5.15417 5.17453 Alpha virt. eigenvalues -- 5.18208 5.19412 5.19877 5.21373 5.22760 Alpha virt. eigenvalues -- 5.25520 5.28541 5.29149 5.32778 5.33643 Alpha virt. eigenvalues -- 5.36726 5.38401 5.41232 5.43132 5.45283 Alpha virt. eigenvalues -- 5.46235 5.49572 5.50772 5.53550 5.56619 Alpha virt. eigenvalues -- 5.58837 5.61941 5.62026 5.64529 5.71039 Alpha virt. eigenvalues -- 5.74907 5.76960 5.80837 5.81936 5.85126 Alpha virt. eigenvalues -- 5.86405 5.89040 5.89411 5.91666 5.93226 Alpha virt. eigenvalues -- 5.96120 5.97173 6.03431 6.05844 6.10793 Alpha virt. eigenvalues -- 6.16178 6.20853 6.21909 6.23203 6.25470 Alpha virt. eigenvalues -- 6.29889 6.31321 6.33712 6.36171 6.41890 Alpha virt. eigenvalues -- 6.42988 6.45422 6.47749 6.48750 6.53158 Alpha virt. eigenvalues -- 6.54637 6.56890 6.58106 6.59831 6.62636 Alpha virt. eigenvalues -- 6.63967 6.67144 6.68330 6.70304 6.74360 Alpha virt. eigenvalues -- 6.76703 6.76939 6.80384 6.82257 6.87472 Alpha virt. eigenvalues -- 6.89732 6.93408 6.95114 6.96252 6.97086 Alpha virt. eigenvalues -- 7.01438 7.06656 7.08756 7.12309 7.14946 Alpha virt. eigenvalues -- 7.17854 7.20969 7.24325 7.26466 7.32692 Alpha virt. eigenvalues -- 7.36468 7.44045 7.45827 7.52183 7.69608 Alpha virt. eigenvalues -- 7.78429 7.87105 7.92055 8.10715 8.28686 Alpha virt. eigenvalues -- 8.31461 13.21662 14.64107 14.91886 15.39635 Alpha virt. eigenvalues -- 17.10969 17.50594 17.53720 17.97185 18.75030 Beta occ. eigenvalues -- -19.35884 -19.31922 -19.31660 -19.30408 -10.36001 Beta occ. eigenvalues -- -10.35411 -10.30911 -10.29268 -10.28750 -1.25941 Beta occ. eigenvalues -- -1.22490 -1.02812 -0.96186 -0.87432 -0.84686 Beta occ. eigenvalues -- -0.80238 -0.70618 -0.68802 -0.63674 -0.60127 Beta occ. eigenvalues -- -0.57923 -0.57083 -0.55571 -0.53379 -0.51928 Beta occ. eigenvalues -- -0.50067 -0.49124 -0.48623 -0.47325 -0.47010 Beta occ. eigenvalues -- -0.45270 -0.43337 -0.42082 -0.40897 -0.35541 Beta occ. eigenvalues -- -0.34712 Beta virt. eigenvalues -- -0.03120 0.02710 0.03266 0.03731 0.04340 Beta virt. eigenvalues -- 0.05106 0.05559 0.05759 0.06710 0.07432 Beta virt. eigenvalues -- 0.08020 0.08116 0.08275 0.09854 0.10699 Beta virt. eigenvalues -- 0.11418 0.11736 0.11924 0.12581 0.12775 Beta virt. eigenvalues -- 0.13441 0.13572 0.13732 0.14560 0.15141 Beta virt. eigenvalues -- 0.15238 0.15645 0.16118 0.16367 0.16760 Beta virt. eigenvalues -- 0.17871 0.18731 0.18935 0.19772 0.20068 Beta virt. eigenvalues -- 0.20131 0.20450 0.21179 0.21647 0.21802 Beta virt. eigenvalues -- 0.22905 0.23503 0.23859 0.24270 0.24961 Beta virt. eigenvalues -- 0.25338 0.25798 0.26526 0.26604 0.27340 Beta virt. eigenvalues -- 0.27792 0.28612 0.28740 0.29018 0.29688 Beta virt. eigenvalues -- 0.29894 0.30757 0.32337 0.32527 0.33058 Beta virt. eigenvalues -- 0.33502 0.33720 0.33976 0.34104 0.34657 Beta virt. eigenvalues -- 0.35761 0.35945 0.36237 0.36849 0.37711 Beta virt. eigenvalues -- 0.37816 0.38188 0.38278 0.39130 0.39414 Beta virt. eigenvalues -- 0.39759 0.40442 0.40724 0.40850 0.41272 Beta virt. eigenvalues -- 0.42155 0.42902 0.42972 0.43988 0.44305 Beta virt. eigenvalues -- 0.44450 0.44946 0.45373 0.45576 0.46316 Beta virt. eigenvalues -- 0.46699 0.46958 0.47585 0.47760 0.48336 Beta virt. eigenvalues -- 0.48415 0.49605 0.50334 0.50577 0.51025 Beta virt. eigenvalues -- 0.51980 0.52542 0.53103 0.53515 0.53734 Beta virt. eigenvalues -- 0.55272 0.55911 0.56778 0.57259 0.57799 Beta virt. eigenvalues -- 0.57912 0.58743 0.59173 0.59525 0.60657 Beta virt. eigenvalues -- 0.61267 0.62257 0.63155 0.63449 0.63964 Beta virt. eigenvalues -- 0.64539 0.64890 0.66763 0.68057 0.68445 Beta virt. eigenvalues -- 0.70342 0.70496 0.71187 0.72107 0.72739 Beta virt. eigenvalues -- 0.72968 0.73274 0.74581 0.74939 0.75105 Beta virt. eigenvalues -- 0.75406 0.75941 0.77115 0.77654 0.78647 Beta virt. eigenvalues -- 0.78787 0.79370 0.79960 0.80164 0.81504 Beta virt. eigenvalues -- 0.81919 0.82721 0.83280 0.84141 0.84435 Beta virt. eigenvalues -- 0.85930 0.86354 0.87042 0.87578 0.88156 Beta virt. eigenvalues -- 0.88592 0.89115 0.89195 0.90165 0.90880 Beta virt. eigenvalues -- 0.91565 0.91989 0.92489 0.92773 0.94369 Beta virt. eigenvalues -- 0.94583 0.95580 0.95905 0.96067 0.96528 Beta virt. eigenvalues -- 0.97785 0.98226 0.98981 0.99358 0.99839 Beta virt. eigenvalues -- 1.00427 1.00666 1.01688 1.02020 1.02283 Beta virt. eigenvalues -- 1.03311 1.03686 1.04332 1.05477 1.06163 Beta virt. eigenvalues -- 1.06528 1.07069 1.07385 1.08203 1.08406 Beta virt. eigenvalues -- 1.09339 1.10056 1.10743 1.11779 1.12011 Beta virt. eigenvalues -- 1.12855 1.13648 1.14381 1.15228 1.16351 Beta virt. eigenvalues -- 1.16696 1.17182 1.18163 1.18931 1.19587 Beta virt. eigenvalues -- 1.19900 1.20291 1.20890 1.22289 1.24494 Beta virt. eigenvalues -- 1.25279 1.25821 1.26592 1.26689 1.27936 Beta virt. eigenvalues -- 1.29046 1.29824 1.30501 1.31727 1.31785 Beta virt. eigenvalues -- 1.32384 1.32906 1.33661 1.35332 1.36595 Beta virt. eigenvalues -- 1.37401 1.38600 1.38738 1.39355 1.40663 Beta virt. eigenvalues -- 1.41643 1.42074 1.42802 1.43360 1.43670 Beta virt. eigenvalues -- 1.44357 1.45799 1.47071 1.47364 1.48063 Beta virt. eigenvalues -- 1.49313 1.49497 1.49902 1.50420 1.51834 Beta virt. eigenvalues -- 1.52484 1.52704 1.53907 1.54264 1.55415 Beta virt. eigenvalues -- 1.56187 1.57344 1.57528 1.57957 1.59368 Beta virt. eigenvalues -- 1.59896 1.60334 1.60430 1.61642 1.62213 Beta virt. eigenvalues -- 1.63434 1.63585 1.65038 1.65898 1.66963 Beta virt. eigenvalues -- 1.67727 1.67969 1.68610 1.69138 1.69841 Beta virt. eigenvalues -- 1.70870 1.71246 1.73947 1.74308 1.74849 Beta virt. eigenvalues -- 1.75251 1.76363 1.76987 1.77233 1.77951 Beta virt. eigenvalues -- 1.79599 1.80288 1.81042 1.82823 1.83074 Beta virt. eigenvalues -- 1.83289 1.84852 1.85490 1.86032 1.87124 Beta virt. eigenvalues -- 1.87851 1.89333 1.90537 1.91786 1.92458 Beta virt. eigenvalues -- 1.93102 1.93395 1.95587 1.97370 1.98337 Beta virt. eigenvalues -- 1.99048 1.99866 2.02194 2.02306 2.03418 Beta virt. eigenvalues -- 2.03978 2.05843 2.06083 2.07601 2.08649 Beta virt. eigenvalues -- 2.09226 2.09761 2.10179 2.10586 2.11724 Beta virt. eigenvalues -- 2.13096 2.13810 2.14731 2.15631 2.16768 Beta virt. eigenvalues -- 2.17104 2.17991 2.19423 2.20529 2.21711 Beta virt. eigenvalues -- 2.22531 2.23301 2.24462 2.24878 2.26441 Beta virt. eigenvalues -- 2.27568 2.29687 2.32057 2.32605 2.33794 Beta virt. eigenvalues -- 2.35721 2.36542 2.38293 2.39288 2.39661 Beta virt. eigenvalues -- 2.41086 2.42581 2.43530 2.45492 2.46420 Beta virt. eigenvalues -- 2.46759 2.47469 2.49937 2.51487 2.52880 Beta virt. eigenvalues -- 2.54793 2.55812 2.56251 2.58378 2.58710 Beta virt. eigenvalues -- 2.62690 2.63795 2.65321 2.67385 2.68617 Beta virt. eigenvalues -- 2.70515 2.70900 2.73258 2.75708 2.75887 Beta virt. eigenvalues -- 2.78930 2.79614 2.80470 2.81622 2.84799 Beta virt. eigenvalues -- 2.86221 2.87657 2.88426 2.91745 2.92439 Beta virt. eigenvalues -- 2.95339 2.99878 3.00834 3.02331 3.03251 Beta virt. eigenvalues -- 3.06078 3.07521 3.12988 3.15032 3.16000 Beta virt. eigenvalues -- 3.17344 3.18474 3.23056 3.23358 3.25379 Beta virt. eigenvalues -- 3.26040 3.28613 3.29747 3.30638 3.31614 Beta virt. eigenvalues -- 3.32811 3.35070 3.37071 3.38445 3.39117 Beta virt. eigenvalues -- 3.41744 3.43823 3.43935 3.45522 3.46266 Beta virt. eigenvalues -- 3.47054 3.47206 3.50349 3.50800 3.51890 Beta virt. eigenvalues -- 3.52862 3.54657 3.55209 3.56173 3.57716 Beta virt. eigenvalues -- 3.58428 3.58606 3.60832 3.61757 3.62514 Beta virt. eigenvalues -- 3.63923 3.64774 3.67203 3.68574 3.70264 Beta virt. eigenvalues -- 3.72451 3.73366 3.74199 3.74773 3.76851 Beta virt. eigenvalues -- 3.79029 3.79910 3.80535 3.82129 3.83532 Beta virt. eigenvalues -- 3.86411 3.89234 3.89455 3.90648 3.90950 Beta virt. eigenvalues -- 3.92629 3.92982 3.94427 3.97381 3.98162 Beta virt. eigenvalues -- 3.99701 4.01083 4.01285 4.02740 4.04263 Beta virt. eigenvalues -- 4.05799 4.06923 4.08411 4.08797 4.10223 Beta virt. eigenvalues -- 4.10682 4.11235 4.12562 4.13488 4.16115 Beta virt. eigenvalues -- 4.17733 4.18026 4.19904 4.21522 4.22868 Beta virt. eigenvalues -- 4.25125 4.26260 4.27331 4.30416 4.31559 Beta virt. eigenvalues -- 4.32204 4.34037 4.35377 4.36659 4.38281 Beta virt. eigenvalues -- 4.40646 4.42344 4.43652 4.44415 4.45290 Beta virt. eigenvalues -- 4.46888 4.47849 4.50572 4.51501 4.52986 Beta virt. eigenvalues -- 4.53812 4.54842 4.57261 4.58774 4.60084 Beta virt. eigenvalues -- 4.60896 4.61287 4.62657 4.63979 4.64579 Beta virt. eigenvalues -- 4.65466 4.69870 4.70623 4.71731 4.74344 Beta virt. eigenvalues -- 4.77331 4.77869 4.80258 4.81514 4.86629 Beta virt. eigenvalues -- 4.88164 4.90049 4.91391 4.92250 4.93559 Beta virt. eigenvalues -- 4.95246 4.97296 4.97799 4.99531 5.00693 Beta virt. eigenvalues -- 5.02759 5.03062 5.04261 5.07041 5.08333 Beta virt. eigenvalues -- 5.08918 5.12826 5.14189 5.14490 5.15467 Beta virt. eigenvalues -- 5.17497 5.18249 5.19427 5.19930 5.21419 Beta virt. eigenvalues -- 5.22798 5.25573 5.28560 5.29203 5.32830 Beta virt. eigenvalues -- 5.33694 5.36801 5.38430 5.41296 5.43179 Beta virt. eigenvalues -- 5.45309 5.46262 5.49610 5.50818 5.53609 Beta virt. eigenvalues -- 5.56656 5.58891 5.62028 5.62070 5.64624 Beta virt. eigenvalues -- 5.71360 5.75067 5.77803 5.80907 5.82089 Beta virt. eigenvalues -- 5.85187 5.86706 5.89129 5.89999 5.91691 Beta virt. eigenvalues -- 5.93306 5.97175 5.97866 6.04637 6.06340 Beta virt. eigenvalues -- 6.10913 6.16309 6.22811 6.24925 6.25139 Beta virt. eigenvalues -- 6.28160 6.30271 6.31640 6.34853 6.36652 Beta virt. eigenvalues -- 6.42866 6.43557 6.46111 6.47977 6.50682 Beta virt. eigenvalues -- 6.53731 6.55311 6.57387 6.58331 6.61648 Beta virt. eigenvalues -- 6.63050 6.65431 6.67536 6.68815 6.71522 Beta virt. eigenvalues -- 6.74485 6.80140 6.81051 6.82348 6.83742 Beta virt. eigenvalues -- 6.87649 6.91156 6.93591 6.95254 6.97039 Beta virt. eigenvalues -- 7.00736 7.03476 7.06999 7.09022 7.15618 Beta virt. eigenvalues -- 7.17264 7.17983 7.21955 7.24655 7.28891 Beta virt. eigenvalues -- 7.32889 7.38098 7.45657 7.47085 7.52404 Beta virt. eigenvalues -- 7.69628 7.79454 7.87124 7.93267 8.10731 Beta virt. eigenvalues -- 8.29614 8.31534 13.24594 14.64316 14.93048 Beta virt. eigenvalues -- 15.39655 17.10981 17.50614 17.53712 17.97187 Beta virt. eigenvalues -- 18.75035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360963 0.401587 -0.007777 -0.000559 0.011471 -0.000630 2 C 0.401587 6.216670 0.390507 0.438708 -0.228883 -0.101757 3 H -0.007777 0.390507 0.434025 -0.015250 -0.013457 -0.016021 4 H -0.000559 0.438708 -0.015250 0.367538 -0.052335 -0.014331 5 C 0.011471 -0.228883 -0.013457 -0.052335 5.586367 0.359121 6 H -0.000630 -0.101757 -0.016021 -0.014331 0.359121 0.509425 7 C -0.000128 0.076880 -0.018782 0.001171 -0.080951 -0.024924 8 H 0.001179 -0.048020 -0.022678 -0.004886 -0.043386 0.025235 9 H -0.005815 -0.017694 -0.011892 0.004499 -0.015266 -0.011013 10 C 0.000001 -0.026526 -0.000507 0.000891 0.016283 -0.005140 11 H -0.000954 -0.000868 0.000228 0.000654 0.006722 0.000037 12 C 0.000773 -0.005040 0.000865 -0.000680 -0.021367 0.006896 13 H -0.000013 0.001045 0.000384 0.000115 -0.000305 -0.000619 14 H 0.000269 -0.000370 0.000043 -0.000174 0.005934 0.001079 15 H 0.000159 -0.000112 -0.000079 -0.000078 -0.000498 0.000469 16 O -0.004783 0.091237 0.025137 0.006715 -0.097529 -0.045739 17 O -0.000956 -0.036490 0.004138 -0.015982 -0.042997 0.007575 18 H -0.000896 0.022676 0.001465 0.007290 -0.032508 0.002529 19 O -0.000246 0.003592 0.001273 0.000072 -0.002455 -0.025916 20 O 0.000034 -0.001078 -0.000059 0.000006 -0.000729 0.004988 7 8 9 10 11 12 1 H -0.000128 0.001179 -0.005815 0.000001 -0.000954 0.000773 2 C 0.076880 -0.048020 -0.017694 -0.026526 -0.000868 -0.005040 3 H -0.018782 -0.022678 -0.011892 -0.000507 0.000228 0.000865 4 H 0.001171 -0.004886 0.004499 0.000891 0.000654 -0.000680 5 C -0.080951 -0.043386 -0.015266 0.016283 0.006722 -0.021367 6 H -0.024924 0.025235 -0.011013 -0.005140 0.000037 0.006896 7 C 5.898949 0.330290 0.318936 -0.033758 -0.030251 0.046808 8 H 0.330290 0.506347 -0.010719 -0.010671 -0.010991 -0.009013 9 H 0.318936 -0.010719 0.568815 -0.055874 0.042187 -0.076213 10 C -0.033758 -0.010671 -0.055874 5.795765 0.293954 -0.251782 11 H -0.030251 -0.010991 0.042187 0.293954 0.588701 -0.163429 12 C 0.046808 -0.009013 -0.076213 -0.251782 -0.163429 6.275191 13 H 0.008906 -0.009000 0.002602 0.005316 0.008687 0.390643 14 H -0.026152 -0.005416 -0.029168 -0.039722 -0.019170 0.411217 15 H -0.010965 0.004016 -0.008094 -0.040435 -0.035810 0.451983 16 O 0.028792 -0.003639 -0.007878 0.003437 -0.027581 0.004990 17 O -0.021515 -0.004898 -0.001543 -0.001695 0.004184 0.000158 18 H 0.002004 -0.001075 0.000200 0.000753 0.000654 0.000178 19 O 0.021548 -0.003765 -0.002946 -0.047043 -0.050555 0.074017 20 O -0.019734 -0.003383 -0.001420 -0.139383 0.075283 0.013512 13 14 15 16 17 18 1 H -0.000013 0.000269 0.000159 -0.004783 -0.000956 -0.000896 2 C 0.001045 -0.000370 -0.000112 0.091237 -0.036490 0.022676 3 H 0.000384 0.000043 -0.000079 0.025137 0.004138 0.001465 4 H 0.000115 -0.000174 -0.000078 0.006715 -0.015982 0.007290 5 C -0.000305 0.005934 -0.000498 -0.097529 -0.042997 -0.032508 6 H -0.000619 0.001079 0.000469 -0.045739 0.007575 0.002529 7 C 0.008906 -0.026152 -0.010965 0.028792 -0.021515 0.002004 8 H -0.009000 -0.005416 0.004016 -0.003639 -0.004898 -0.001075 9 H 0.002602 -0.029168 -0.008094 -0.007878 -0.001543 0.000200 10 C 0.005316 -0.039722 -0.040435 0.003437 -0.001695 0.000753 11 H 0.008687 -0.019170 -0.035810 -0.027581 0.004184 0.000654 12 C 0.390643 0.411217 0.451983 0.004990 0.000158 0.000178 13 H 0.354210 -0.007148 -0.006394 -0.000438 0.000015 0.000015 14 H -0.007148 0.433996 -0.012344 0.002115 0.000010 0.000025 15 H -0.006394 -0.012344 0.377574 -0.000156 0.000102 -0.000001 16 O -0.000438 0.002115 -0.000156 8.634039 -0.154052 0.040684 17 O 0.000015 0.000010 0.000102 -0.154052 8.407795 0.180589 18 H 0.000015 0.000025 -0.000001 0.040684 0.180589 0.586724 19 O -0.002922 0.029426 0.003575 -0.002425 -0.001666 0.000071 20 O -0.001739 0.010613 -0.010688 0.000170 0.000390 0.000016 19 20 1 H -0.000246 0.000034 2 C 0.003592 -0.001078 3 H 0.001273 -0.000059 4 H 0.000072 0.000006 5 C -0.002455 -0.000729 6 H -0.025916 0.004988 7 C 0.021548 -0.019734 8 H -0.003765 -0.003383 9 H -0.002946 -0.001420 10 C -0.047043 -0.139383 11 H -0.050555 0.075283 12 C 0.074017 0.013512 13 H -0.002922 -0.001739 14 H 0.029426 0.010613 15 H 0.003575 -0.010688 16 O -0.002425 0.000170 17 O -0.001666 0.000390 18 H 0.000071 0.000016 19 O 8.483907 -0.249675 20 O -0.249675 8.707919 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000361 -0.001231 -0.000726 0.000363 0.000668 0.000411 2 C -0.001231 0.018880 0.007844 -0.002586 -0.008642 -0.006450 3 H -0.000726 0.007844 0.004606 -0.000868 -0.004870 -0.002150 4 H 0.000363 -0.002586 -0.000868 0.000274 0.001582 0.000594 5 C 0.000668 -0.008642 -0.004870 0.001582 0.011923 0.001777 6 H 0.000411 -0.006450 -0.002150 0.000594 0.001777 0.007932 7 C 0.000094 0.004905 -0.000067 0.000098 -0.006440 -0.007231 8 H 0.000112 0.001583 -0.000426 0.000167 -0.003464 -0.000486 9 H -0.000361 -0.011150 -0.001436 -0.000181 0.009250 0.006481 10 C 0.000441 -0.004944 -0.001792 0.000399 -0.001206 0.002254 11 H -0.000014 -0.001623 -0.000007 -0.000083 -0.001504 0.002831 12 C -0.000064 0.001423 -0.000149 0.000141 -0.001012 -0.001429 13 H -0.000012 0.000083 0.000089 -0.000014 0.000336 -0.000037 14 H 0.000009 0.000281 -0.000045 0.000028 -0.000866 -0.000216 15 H -0.000002 0.000067 -0.000036 0.000018 0.000274 -0.000006 16 O 0.000068 0.000392 -0.000275 0.000063 0.000129 -0.000703 17 O 0.000015 -0.000080 -0.000139 0.000069 -0.000277 0.000081 18 H 0.000008 -0.000295 -0.000082 0.000012 0.000049 0.000122 19 O -0.000243 0.001839 0.000589 -0.000124 -0.000253 -0.004602 20 O 0.000045 -0.000798 -0.000090 -0.000032 -0.002178 0.001858 7 8 9 10 11 12 1 H 0.000094 0.000112 -0.000361 0.000441 -0.000014 -0.000064 2 C 0.004905 0.001583 -0.011150 -0.004944 -0.001623 0.001423 3 H -0.000067 -0.000426 -0.001436 -0.001792 -0.000007 -0.000149 4 H 0.000098 0.000167 -0.000181 0.000399 -0.000083 0.000141 5 C -0.006440 -0.003464 0.009250 -0.001206 -0.001504 -0.001012 6 H -0.007231 -0.000486 0.006481 0.002254 0.002831 -0.001429 7 C 0.038621 -0.002341 -0.011682 -0.022083 -0.002399 -0.000393 8 H -0.002341 0.001475 0.006098 0.000684 0.003426 -0.006036 9 H -0.011682 0.006098 -0.001938 -0.005808 -0.002999 0.012827 10 C -0.022083 0.000684 -0.005808 -0.033646 -0.007064 0.033958 11 H -0.002399 0.003426 -0.002999 -0.007064 -0.000592 0.017716 12 C -0.000393 -0.006036 0.012827 0.033958 0.017716 -0.021439 13 H -0.000545 0.000226 -0.001172 -0.008106 -0.002786 0.009549 14 H 0.003358 -0.000164 0.002235 0.008080 0.002654 -0.011979 15 H -0.001498 -0.000948 0.001151 0.012136 0.003712 -0.008943 16 O 0.000502 -0.000421 0.000706 -0.000804 0.000058 -0.000262 17 O 0.000176 -0.000009 0.000054 0.000436 -0.000002 -0.000020 18 H 0.000050 -0.000007 0.000028 0.000136 0.000021 -0.000007 19 O 0.017661 0.000968 -0.004600 0.023772 -0.010950 -0.025246 20 O 0.000015 -0.000139 0.000466 -0.005088 0.003473 0.005476 13 14 15 16 17 18 1 H -0.000012 0.000009 -0.000002 0.000068 0.000015 0.000008 2 C 0.000083 0.000281 0.000067 0.000392 -0.000080 -0.000295 3 H 0.000089 -0.000045 -0.000036 -0.000275 -0.000139 -0.000082 4 H -0.000014 0.000028 0.000018 0.000063 0.000069 0.000012 5 C 0.000336 -0.000866 0.000274 0.000129 -0.000277 0.000049 6 H -0.000037 -0.000216 -0.000006 -0.000703 0.000081 0.000122 7 C -0.000545 0.003358 -0.001498 0.000502 0.000176 0.000050 8 H 0.000226 -0.000164 -0.000948 -0.000421 -0.000009 -0.000007 9 H -0.001172 0.002235 0.001151 0.000706 0.000054 0.000028 10 C -0.008106 0.008080 0.012136 -0.000804 0.000436 0.000136 11 H -0.002786 0.002654 0.003712 0.000058 -0.000002 0.000021 12 C 0.009549 -0.011979 -0.008943 -0.000262 -0.000020 -0.000007 13 H -0.002015 0.001416 0.002614 0.000043 -0.000018 -0.000003 14 H 0.001416 -0.000162 -0.002791 -0.000053 0.000002 0.000000 15 H 0.002614 -0.002791 -0.005183 -0.000053 0.000012 0.000001 16 O 0.000043 -0.000053 -0.000053 0.000768 -0.000036 -0.000029 17 O -0.000018 0.000002 0.000012 -0.000036 -0.000125 0.000080 18 H -0.000003 0.000000 0.000001 -0.000029 0.000080 -0.000035 19 O 0.000978 0.001002 -0.007794 0.000603 -0.000201 -0.000043 20 O 0.000406 -0.002464 0.003749 -0.000270 0.000024 0.000015 19 20 1 H -0.000243 0.000045 2 C 0.001839 -0.000798 3 H 0.000589 -0.000090 4 H -0.000124 -0.000032 5 C -0.000253 -0.002178 6 H -0.004602 0.001858 7 C 0.017661 0.000015 8 H 0.000968 -0.000139 9 H -0.004600 0.000466 10 C 0.023772 -0.005088 11 H -0.010950 0.003473 12 C -0.025246 0.005476 13 H 0.000978 0.000406 14 H 0.001002 -0.002464 15 H -0.007794 0.003749 16 O 0.000603 -0.000270 17 O -0.000201 0.000024 18 H -0.000043 0.000015 19 O 0.438636 -0.150650 20 O -0.150650 0.862084 Mulliken charges and spin densities: 1 2 1 H 0.246319 -0.000058 2 C -1.176062 -0.000502 3 H 0.248439 -0.000029 4 H 0.276615 -0.000081 5 C 0.646767 -0.004725 6 H 0.328738 0.001031 7 C -0.467124 0.010800 8 H 0.324474 0.000296 9 H 0.318297 -0.002031 10 C 0.536137 -0.008245 11 H 0.318319 0.003866 12 C -1.149708 0.004112 13 H 0.256640 0.001029 14 H 0.244935 0.000323 15 H 0.287775 -0.003521 16 O -0.493094 0.000427 17 O -0.323163 0.000044 18 H 0.188608 0.000021 19 O -0.227869 0.281342 20 O -0.385044 0.715902 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.404690 -0.000671 5 C 0.975505 -0.003694 7 C 0.175647 0.009065 10 C 0.854456 -0.004379 12 C -0.360357 0.001943 16 O -0.493094 0.000427 17 O -0.134555 0.000065 19 O -0.227869 0.281342 20 O -0.385044 0.715902 Electronic spatial extent (au): = 1585.7272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0843 Y= -3.1236 Z= 1.1725 Tot= 3.9339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5429 YY= -57.2343 ZZ= -54.6097 XY= 3.7714 XZ= -2.3739 YZ= 1.4824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9194 YY= -2.7720 ZZ= -0.1474 XY= 3.7714 XZ= -2.3739 YZ= 1.4824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.2489 YYY= 5.3422 ZZZ= 2.6446 XYY= 2.6528 XXY= -1.7912 XXZ= 19.8253 XZZ= 6.3740 YZZ= 2.1234 YYZ= 1.5334 XYZ= -0.1630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1194.9170 YYYY= -401.5473 ZZZZ= -259.1365 XXXY= 60.9738 XXXZ= 55.8839 YYYX= 3.5878 YYYZ= -0.0423 ZZZX= 20.2703 ZZZY= 2.5543 XXYY= -297.6684 XXZZ= -253.6270 YYZZ= -106.4711 XXYZ= 22.7303 YYXZ= 7.8188 ZZXY= 10.0650 N-N= 4.877618888883D+02 E-N=-2.142369192328D+03 KE= 4.946883758427D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00601 -0.00214 -0.00200 2 C(13) 0.00002 0.01966 0.00702 0.00656 3 H(1) 0.00003 0.11574 0.04130 0.03861 4 H(1) 0.00001 0.05022 0.01792 0.01675 5 C(13) 0.00029 0.32947 0.11756 0.10990 6 H(1) 0.00011 0.48898 0.17448 0.16311 7 C(13) 0.00014 0.15362 0.05482 0.05124 8 H(1) -0.00036 -1.61345 -0.57572 -0.53819 9 H(1) -0.00016 -0.73542 -0.26242 -0.24531 10 C(13) -0.00963 -10.82522 -3.86271 -3.61091 11 H(1) 0.00263 11.77013 4.19988 3.92609 12 C(13) 0.00527 5.92297 2.11346 1.97569 13 H(1) -0.00009 -0.38674 -0.13800 -0.12900 14 H(1) -0.00018 -0.82408 -0.29405 -0.27488 15 H(1) -0.00028 -1.25923 -0.44932 -0.42003 16 O(17) 0.00058 -0.35278 -0.12588 -0.11767 17 O(17) 0.00002 -0.01127 -0.00402 -0.00376 18 H(1) 0.00000 0.00857 0.00306 0.00286 19 O(17) 0.03988 -24.17461 -8.62610 -8.06378 20 O(17) 0.03834 -23.24350 -8.29386 -7.75320 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001235 -0.000245 -0.000990 2 Atom 0.001750 -0.000443 -0.001307 3 Atom 0.000930 -0.000119 -0.000812 4 Atom 0.001480 -0.000643 -0.000836 5 Atom 0.004623 -0.001550 -0.003073 6 Atom 0.009440 -0.004481 -0.004959 7 Atom 0.000911 0.002859 -0.003770 8 Atom 0.000142 0.000864 -0.001005 9 Atom -0.000012 0.004724 -0.004712 10 Atom -0.003532 -0.000849 0.004381 11 Atom -0.001894 -0.008467 0.010361 12 Atom 0.004042 -0.005072 0.001030 13 Atom -0.002595 -0.000092 0.002687 14 Atom -0.003949 0.006700 -0.002751 15 Atom -0.004242 0.000223 0.004019 16 Atom 0.003559 -0.001903 -0.001656 17 Atom 0.002439 -0.001634 -0.000806 18 Atom 0.001247 -0.000730 -0.000516 19 Atom 0.710161 0.059509 -0.769670 20 Atom 1.367443 0.138883 -1.506326 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001492 -0.000697 0.000443 2 Atom -0.001490 -0.000142 0.000110 3 Atom -0.001121 0.000198 -0.000124 4 Atom -0.000658 -0.000177 0.000051 5 Atom -0.003508 0.001566 -0.001079 6 Atom -0.001665 -0.001117 -0.000042 7 Atom -0.007108 0.002678 -0.002491 8 Atom -0.002755 0.001865 -0.002061 9 Atom -0.006132 0.000092 -0.000180 10 Atom -0.006485 0.004990 -0.010940 11 Atom -0.004039 0.011620 -0.004339 12 Atom 0.006846 -0.013920 -0.012111 13 Atom -0.000406 0.000504 -0.004624 14 Atom 0.003267 -0.000920 -0.004080 15 Atom 0.002686 -0.005960 -0.009180 16 Atom -0.002072 0.003464 -0.001217 17 Atom 0.000130 0.000817 0.000100 18 Atom 0.000043 0.000668 0.000016 19 Atom 1.169361 0.043995 -0.016128 20 Atom 2.212557 0.000447 -0.001261 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.638 -0.228 -0.213 0.0194 -0.3970 0.9176 1 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.5650 0.7615 0.3175 Bcc 0.0024 1.261 0.450 0.421 0.8249 -0.5123 -0.2391 Baa -0.0013 -0.178 -0.063 -0.059 -0.0782 -0.2532 0.9642 2 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.4467 0.8558 0.2610 Bcc 0.0025 0.337 0.120 0.112 0.8912 -0.4512 -0.0461 Baa -0.0008 -0.445 -0.159 -0.149 -0.3493 -0.4004 0.8472 3 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 0.4151 0.7445 0.5229 Bcc 0.0017 0.888 0.317 0.296 0.8401 -0.5343 0.0938 Baa -0.0009 -0.454 -0.162 -0.151 0.0602 -0.0553 0.9967 4 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 0.2762 0.9604 0.0366 Bcc 0.0017 0.897 0.320 0.299 0.9592 -0.2730 -0.0730 Baa -0.0037 -0.490 -0.175 -0.163 0.0807 0.5587 0.8254 5 C(13) Bbb -0.0029 -0.392 -0.140 -0.131 0.4453 0.7207 -0.5313 Bcc 0.0066 0.882 0.315 0.294 0.8917 -0.4105 0.1907 Baa -0.0051 -2.727 -0.973 -0.910 0.1121 0.3585 0.9268 6 H(1) Bbb -0.0046 -2.459 -0.877 -0.820 0.0805 0.9263 -0.3681 Bcc 0.0097 5.186 1.850 1.730 0.9904 -0.1159 -0.0750 Baa -0.0055 -0.734 -0.262 -0.245 0.7461 0.5077 -0.4308 7 C(13) Bbb -0.0045 -0.610 -0.218 -0.204 0.1825 0.4663 0.8656 Bcc 0.0100 1.345 0.480 0.448 -0.6403 0.7245 -0.2552 Baa -0.0024 -1.273 -0.454 -0.425 -0.5238 0.0928 0.8467 8 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.6106 0.7341 0.2972 Bcc 0.0046 2.480 0.885 0.827 -0.5940 0.6727 -0.4412 Baa -0.0047 -2.516 -0.898 -0.839 0.0344 0.0414 0.9985 9 H(1) Bbb -0.0042 -2.250 -0.803 -0.750 0.8240 0.5642 -0.0518 Bcc 0.0089 4.766 1.701 1.590 -0.5655 0.8246 -0.0147 Baa -0.0104 -1.400 -0.499 -0.467 0.4242 0.7908 0.4412 10 C(13) Bbb -0.0058 -0.778 -0.277 -0.259 0.8243 -0.1354 -0.5498 Bcc 0.0162 2.177 0.777 0.726 0.3750 -0.5969 0.7093 Baa -0.0106 -5.636 -2.011 -1.880 0.5846 0.7954 -0.1597 11 H(1) Bbb -0.0081 -4.296 -1.533 -1.433 0.6286 -0.5685 -0.5307 Bcc 0.0186 9.932 3.544 3.313 0.5129 -0.2099 0.8324 Baa -0.0155 -2.073 -0.740 -0.692 0.2817 0.6441 0.7112 12 C(13) Bbb -0.0074 -0.998 -0.356 -0.333 0.7219 -0.6305 0.2851 Bcc 0.0229 3.071 1.096 1.024 -0.6321 -0.4331 0.6426 Baa -0.0035 -1.884 -0.672 -0.628 0.0287 0.8033 0.5949 13 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 0.9969 0.0208 -0.0762 Bcc 0.0062 3.294 1.175 1.099 0.0735 -0.5953 0.8002 Baa -0.0049 -2.632 -0.939 -0.878 0.8984 -0.3468 -0.2695 14 H(1) Bbb -0.0042 -2.220 -0.792 -0.741 0.3603 0.2311 0.9037 Bcc 0.0091 4.853 1.732 1.619 0.2511 0.9090 -0.3326 Baa -0.0085 -4.536 -1.619 -1.513 0.5859 0.4949 0.6417 15 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 0.7385 -0.6521 -0.1713 Bcc 0.0137 7.327 2.614 2.444 -0.3337 -0.5743 0.7475 Baa -0.0034 0.247 0.088 0.082 -0.3912 0.1889 0.9007 16 O(17) Bbb -0.0026 0.188 0.067 0.063 0.3428 0.9382 -0.0480 Bcc 0.0060 -0.435 -0.155 -0.145 0.8541 -0.2900 0.4318 Baa -0.0016 0.119 0.042 0.040 -0.0101 0.9941 -0.1079 17 O(17) Bbb -0.0010 0.072 0.026 0.024 -0.2341 0.1026 0.9668 Bcc 0.0026 -0.191 -0.068 -0.064 0.9722 0.0351 0.2317 Baa -0.0007 -0.395 -0.141 -0.132 -0.3132 -0.1331 0.9403 18 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 -0.0621 0.9909 0.1196 Bcc 0.0015 0.786 0.280 0.262 0.9477 0.0209 0.3186 Baa -0.8487 61.411 21.913 20.485 -0.5446 0.7091 0.4479 19 O(17) Bbb -0.7502 54.282 19.369 18.107 0.2633 -0.3625 0.8940 Bcc 1.5989 -115.694 -41.282 -38.591 0.7963 0.6048 0.0107 Baa -1.5431 111.660 39.843 37.246 -0.6048 0.7956 0.0346 20 O(17) Bbb -1.5063 108.994 38.892 36.356 0.0210 -0.0275 0.9994 Bcc 3.0494 -220.653 -78.735 -73.602 0.7961 0.6052 -0.0001 --------------------------------------------------------------------------------- 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 0.000698341 0.001775828 0.003691870 2 6 -0.000701315 0.000188074 0.000334608 3 1 -0.001388398 0.003135365 -0.002008287 4 1 -0.003405744 -0.001634505 0.000927510 5 6 0.000738280 0.001554816 0.005348427 6 1 0.000566647 -0.002650915 0.001757897 7 6 0.000304533 0.000675418 -0.000268481 8 1 -0.000744890 0.002471260 -0.002655464 9 1 0.000786567 0.002440732 0.002688392 10 6 -0.002207764 0.001838678 -0.005340499 11 1 -0.000538316 -0.002617855 -0.001531101 12 6 0.001065595 0.000098097 -0.000139845 13 1 -0.000601329 0.001645312 -0.003685347 14 1 0.001606449 0.003097496 0.001886942 15 1 0.003337230 -0.001899846 -0.000691662 16 8 0.008298667 0.007944135 -0.010617970 17 8 -0.002143864 -0.015507345 0.009652487 18 1 -0.009249386 0.002597997 -0.006793175 19 8 -0.009125469 0.011609649 0.008946176 20 8 0.012704167 -0.016762391 -0.001502477 ------------------------------------------------------------------- Cartesian Forces: Max 0.016762391 RMS 0.005288589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021031342 RMS 0.003888478 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 --- 0.00321 0.00412 0.00427 0.00474 0.00521 Eigenvalues --- 0.00622 0.01145 0.03380 0.03898 0.04120 Eigenvalues --- 0.04807 0.04913 0.05040 0.05592 0.05633 Eigenvalues --- 0.05694 0.05786 0.07636 0.07831 0.08625 Eigenvalues --- 0.12414 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16463 0.16694 Eigenvalues --- 0.19164 0.19545 0.21957 0.25000 0.25000 Eigenvalues --- 0.29090 0.29726 0.29833 0.30168 0.33932 Eigenvalues --- 0.33954 0.34009 0.34028 0.34065 0.34080 Eigenvalues --- 0.34125 0.34313 0.34353 0.34470 0.34473 Eigenvalues --- 0.37152 0.39407 0.52575 0.61474 RFO step: Lambda=-3.64180184D-03 EMin= 3.20970396D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03515853 RMS(Int)= 0.00140669 Iteration 2 RMS(Cart)= 0.00134125 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07220 -0.00412 0.00000 -0.01195 -0.01195 2.06025 R2 2.07314 -0.00392 0.00000 -0.01140 -0.01140 2.06174 R3 2.06805 -0.00385 0.00000 -0.01110 -0.01110 2.05695 R4 2.88297 -0.00659 0.00000 -0.02183 -0.02183 2.86114 R5 2.07283 -0.00320 0.00000 -0.00930 -0.00930 2.06353 R6 2.89816 -0.00731 0.00000 -0.02481 -0.02481 2.87334 R7 2.72368 -0.00966 0.00000 -0.02428 -0.02428 2.69940 R8 2.07445 -0.00369 0.00000 -0.01075 -0.01075 2.06370 R9 2.07408 -0.00370 0.00000 -0.01079 -0.01079 2.06329 R10 2.88512 -0.00711 0.00000 -0.02363 -0.02363 2.86149 R11 2.06544 -0.00304 0.00000 -0.00874 -0.00874 2.05670 R12 2.87630 -0.00667 0.00000 -0.02185 -0.02185 2.85446 R13 2.79839 -0.00960 0.00000 -0.02754 -0.02754 2.77085 R14 2.07120 -0.00405 0.00000 -0.01174 -0.01174 2.05946 R15 2.07196 -0.00390 0.00000 -0.01133 -0.01133 2.06063 R16 2.06739 -0.00386 0.00000 -0.01113 -0.01113 2.05626 R17 2.75618 -0.01742 0.00000 -0.04643 -0.04643 2.70975 R18 1.84053 -0.01174 0.00000 -0.02218 -0.02218 1.81835 R19 2.49792 -0.02103 0.00000 -0.03401 -0.03401 2.46391 A1 1.89279 0.00060 0.00000 0.00313 0.00312 1.89591 A2 1.88176 0.00063 0.00000 0.00449 0.00448 1.88624 A3 1.92553 -0.00055 0.00000 -0.00330 -0.00331 1.92223 A4 1.89879 0.00063 0.00000 0.00373 0.00372 1.90251 A5 1.93574 -0.00071 0.00000 -0.00470 -0.00471 1.93104 A6 1.92793 -0.00052 0.00000 -0.00289 -0.00289 1.92503 A7 1.92527 0.00035 0.00000 0.00162 0.00163 1.92690 A8 1.97240 -0.00079 0.00000 -0.00603 -0.00604 1.96636 A9 1.95202 -0.00049 0.00000 -0.00458 -0.00458 1.94744 A10 1.91988 0.00009 0.00000 0.00101 0.00100 1.92089 A11 1.87721 0.00020 0.00000 0.00630 0.00630 1.88350 A12 1.81208 0.00069 0.00000 0.00228 0.00225 1.81433 A13 1.89997 0.00030 0.00000 0.00066 0.00066 1.90063 A14 1.89956 0.00043 0.00000 0.00183 0.00182 1.90138 A15 1.99806 -0.00123 0.00000 -0.00667 -0.00667 1.99139 A16 1.86289 -0.00001 0.00000 0.00402 0.00402 1.86690 A17 1.89631 0.00035 0.00000 0.00076 0.00076 1.89707 A18 1.90239 0.00024 0.00000 0.00012 0.00012 1.90251 A19 1.94286 0.00019 0.00000 -0.00001 -0.00001 1.94285 A20 1.99139 -0.00091 0.00000 -0.00652 -0.00653 1.98486 A21 1.83173 0.00021 0.00000 -0.00007 -0.00007 1.83166 A22 1.94295 0.00031 0.00000 0.00175 0.00174 1.94469 A23 1.84369 0.00008 0.00000 0.00529 0.00529 1.84897 A24 1.90131 0.00020 0.00000 0.00042 0.00041 1.90172 A25 1.91560 -0.00046 0.00000 -0.00287 -0.00288 1.91272 A26 1.93931 -0.00080 0.00000 -0.00511 -0.00512 1.93418 A27 1.92407 -0.00049 0.00000 -0.00272 -0.00273 1.92134 A28 1.89344 0.00058 0.00000 0.00304 0.00303 1.89646 A29 1.89103 0.00054 0.00000 0.00379 0.00379 1.89482 A30 1.89945 0.00068 0.00000 0.00424 0.00424 1.90368 A31 1.87637 -0.00278 0.00000 -0.01096 -0.01096 1.86542 A32 1.74991 -0.00084 0.00000 -0.00513 -0.00513 1.74478 A33 1.95866 -0.00378 0.00000 -0.01491 -0.01491 1.94376 D1 -1.01614 0.00007 0.00000 0.00275 0.00275 -1.01339 D2 1.14111 -0.00012 0.00000 0.00092 0.00091 1.14202 D3 -3.10461 -0.00010 0.00000 -0.00328 -0.00327 -3.10789 D4 -3.11376 0.00015 0.00000 0.00406 0.00406 -3.10970 D5 -0.95650 -0.00005 0.00000 0.00223 0.00222 -0.95428 D6 1.08096 -0.00002 0.00000 -0.00197 -0.00197 1.07899 D7 1.06270 0.00017 0.00000 0.00440 0.00440 1.06710 D8 -3.06323 -0.00002 0.00000 0.00257 0.00256 -3.06067 D9 -1.02577 0.00000 0.00000 -0.00163 -0.00163 -1.02740 D10 1.19554 0.00003 0.00000 0.00468 0.00467 1.20021 D11 -0.82869 -0.00035 0.00000 -0.00147 -0.00147 -0.83016 D12 -2.96196 -0.00014 0.00000 0.00160 0.00160 -2.96036 D13 -2.92743 -0.00001 0.00000 0.00320 0.00320 -2.92423 D14 1.33153 -0.00039 0.00000 -0.00294 -0.00294 1.32859 D15 -0.80173 -0.00018 0.00000 0.00012 0.00012 -0.80161 D16 -0.92303 0.00061 0.00000 0.01207 0.01207 -0.91096 D17 -2.94725 0.00023 0.00000 0.00593 0.00593 -2.94132 D18 1.20267 0.00044 0.00000 0.00899 0.00900 1.21166 D19 1.28762 0.00024 0.00000 -0.00368 -0.00368 1.28395 D20 -0.82888 -0.00003 0.00000 -0.00704 -0.00703 -0.83591 D21 -2.86342 -0.00055 0.00000 -0.01201 -0.01202 -2.87544 D22 -0.75494 -0.00012 0.00000 -0.00257 -0.00256 -0.75751 D23 -2.97192 0.00004 0.00000 0.00043 0.00043 -2.97149 D24 1.23135 0.00016 0.00000 0.00358 0.00358 1.23493 D25 1.37276 -0.00032 0.00000 -0.00568 -0.00568 1.36708 D26 -0.84422 -0.00015 0.00000 -0.00269 -0.00269 -0.84690 D27 -2.92413 -0.00003 0.00000 0.00047 0.00047 -2.92367 D28 -2.88667 -0.00001 0.00000 -0.00042 -0.00042 -2.88708 D29 1.17955 0.00015 0.00000 0.00258 0.00257 1.18212 D30 -0.90037 0.00028 0.00000 0.00573 0.00573 -0.89464 D31 1.16183 -0.00008 0.00000 -0.00098 -0.00098 1.16085 D32 -0.93238 0.00001 0.00000 0.00037 0.00037 -0.93201 D33 -3.03970 0.00000 0.00000 0.00022 0.00021 -3.03949 D34 -1.05510 0.00015 0.00000 0.00292 0.00293 -1.05217 D35 3.13388 0.00024 0.00000 0.00427 0.00427 3.13815 D36 1.02656 0.00023 0.00000 0.00412 0.00412 1.03067 D37 -3.08127 -0.00024 0.00000 -0.00477 -0.00477 -3.08604 D38 1.10771 -0.00016 0.00000 -0.00342 -0.00342 1.10429 D39 -0.99962 -0.00016 0.00000 -0.00357 -0.00358 -1.00319 D40 -2.84885 -0.00050 0.00000 -0.01334 -0.01334 -2.86219 D41 -0.79389 -0.00016 0.00000 -0.01100 -0.01100 -0.80489 D42 1.29499 0.00035 0.00000 -0.00579 -0.00578 1.28921 D43 -2.17025 0.00107 0.00000 0.12091 0.12091 -2.04934 Item Value Threshold Converged? Maximum Force 0.021031 0.000450 NO RMS Force 0.003888 0.000300 NO Maximum Displacement 0.179785 0.001800 NO RMS Displacement 0.035121 0.001200 NO Predicted change in Energy=-1.866370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.936230 -1.518428 -1.897405 2 6 0 2.262904 -1.100601 -0.944873 3 1 0 2.507912 -1.921903 -0.269763 4 1 0 3.159463 -0.510168 -1.124833 5 6 0 1.171836 -0.232265 -0.355037 6 1 0 0.907096 0.569341 -1.047669 7 6 0 -0.068794 -1.026086 0.022627 8 1 0 0.168267 -1.669822 0.872340 9 1 0 -0.336851 -1.681414 -0.808527 10 6 0 -1.265170 -0.169942 0.381252 11 1 0 -0.978112 0.663643 1.019423 12 6 0 -2.414179 -0.949702 0.975731 13 1 0 -2.121151 -1.349372 1.946351 14 1 0 -2.695870 -1.779847 0.327226 15 1 0 -3.275162 -0.298985 1.114617 16 8 0 1.584448 0.367385 0.874054 17 8 0 2.516888 1.404019 0.539197 18 1 0 3.303836 1.068971 0.980032 19 8 0 -1.698552 0.424593 -0.887075 20 8 0 -2.498516 1.435022 -0.689319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090236 0.000000 3 H 1.771675 1.091026 0.000000 4 H 1.763450 1.088492 1.774446 0.000000 5 C 2.148817 1.514049 2.155747 2.149530 0.000000 6 H 2.477892 2.153483 3.061707 2.498891 1.091971 7 C 2.819404 2.525554 2.743609 3.464748 1.520507 8 H 3.289392 2.830862 2.615699 3.778988 2.140134 9 H 2.525691 2.667332 2.905302 3.700822 2.140519 10 C 4.154474 3.882272 4.210621 4.686302 2.546567 11 H 4.665051 4.180335 4.527627 4.805746 2.704453 12 C 5.244465 5.058320 5.169469 5.972525 3.891679 13 H 5.591545 5.257471 5.164027 6.166143 4.169901 14 H 5.145257 5.164209 5.239840 6.164859 4.221332 15 H 6.141491 5.962739 6.163952 6.816460 4.684028 16 O 3.370613 2.433882 2.720652 2.691900 1.428458 17 O 3.849012 2.922344 3.422902 2.616488 2.299183 18 H 4.104221 3.081532 3.337785 2.635333 2.832146 19 O 4.243552 4.245314 4.856074 4.952839 2.992266 20 O 5.463452 5.400538 6.042292 5.998847 4.045129 6 7 8 9 10 6 H 0.000000 7 C 2.154827 0.000000 8 H 3.040749 1.092066 0.000000 9 H 2.582730 1.091845 1.755162 0.000000 10 C 2.703164 1.514236 2.132029 2.135860 0.000000 11 H 2.799245 2.162324 2.604011 3.041695 1.088360 12 C 4.175226 2.532800 2.682963 2.834479 1.510514 13 H 4.670749 2.831501 2.549043 3.298989 2.138526 14 H 4.515572 2.749994 2.917625 2.620037 2.154441 15 H 4.787562 3.464378 3.714175 3.774024 2.143489 16 O 2.047587 2.323768 2.481085 3.274148 2.941410 17 O 2.409619 3.585806 3.882718 4.413625 4.099544 18 H 3.178925 4.084179 4.164658 4.900833 4.771714 19 O 2.614602 2.363924 3.311666 2.509116 1.466270 20 O 3.532139 3.530930 4.380703 3.794625 2.289798 11 12 13 14 15 11 H 0.000000 12 C 2.160342 0.000000 13 H 2.493584 1.089818 0.000000 14 H 3.066019 1.090436 1.771208 0.000000 15 H 2.492419 1.088124 1.768286 1.774406 0.000000 16 O 2.583721 4.211184 4.222385 4.819829 4.910980 17 O 3.604691 5.481422 5.574284 6.111856 6.064583 18 H 4.301270 6.063890 6.017694 6.673709 6.721059 19 O 2.052051 2.422986 3.369547 2.707163 2.648780 20 O 2.413804 2.909710 3.852532 3.377528 2.619951 16 17 18 19 20 16 O 0.000000 17 O 1.433940 0.000000 18 H 1.860040 0.962227 0.000000 19 O 3.725981 4.556694 5.378215 0.000000 20 O 4.500508 5.163766 6.048802 1.303847 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 1.930467 -1.504420 -1.916480 2 6 0 2.259989 -1.093831 -0.961783 3 1 0 2.505312 -1.920254 -0.293068 4 1 0 3.157026 -0.503492 -1.139656 5 6 0 1.171617 -0.228044 -0.363282 6 1 0 0.906490 0.578837 -1.049613 7 6 0 -0.069340 -1.022645 0.011655 8 1 0 0.168712 -1.672729 0.856243 9 1 0 -0.340325 -1.671676 -0.823481 10 6 0 -1.263575 -0.167257 0.379112 11 1 0 -0.973767 0.661361 1.022486 12 6 0 -2.412387 -0.949469 0.970744 13 1 0 -2.117715 -1.356432 1.937829 14 1 0 -2.696847 -1.774583 0.317047 15 1 0 -3.272053 -0.298454 1.116232 16 8 0 1.587994 0.362278 0.869051 17 8 0 2.521232 1.399848 0.539354 18 1 0 3.308690 1.060506 0.975973 19 8 0 -1.698995 0.436883 -0.883968 20 8 0 -2.496957 1.447093 -0.677210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4819672 0.8602975 0.7921040 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 492.9347469128 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 = 492.9233514545 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003692 -0.000338 -0.000118 Ang= -0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866349794 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 0.000357217 -0.000028058 0.000018513 2 6 0.000419287 -0.000174647 -0.000836084 3 1 -0.000065441 -0.000065261 0.000022302 4 1 0.000226860 -0.000335537 -0.000428095 5 6 -0.001165505 -0.001341862 0.003489685 6 1 -0.000044727 0.000109069 -0.000163997 7 6 0.000280916 -0.000933063 -0.000194128 8 1 0.000255020 -0.000114165 -0.000159964 9 1 -0.000299434 -0.000170706 0.000210315 10 6 -0.000199742 -0.000403202 -0.003567019 11 1 0.000152717 0.000026792 0.000161004 12 6 -0.000424893 -0.000026020 0.000832495 13 1 -0.000174096 -0.000040820 -0.000054278 14 1 -0.000001016 -0.000071027 0.000005740 15 1 -0.000164448 -0.000234483 0.000162325 16 8 0.002095679 0.004731786 -0.005251159 17 8 -0.001390616 -0.004440005 0.004924294 18 1 0.001038510 0.002093326 -0.001028116 19 8 -0.002790310 0.003840951 0.004194955 20 8 0.001894022 -0.002423068 -0.002338788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005251159 RMS 0.001797478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006613544 RMS 0.001124561 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= -1.84D-03 DEPred=-1.87D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7409D-01 Trust test= 9.85D-01 RLast= 1.58D-01 DXMaxT set to 4.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00412 0.00427 0.00474 0.00529 Eigenvalues --- 0.00622 0.01145 0.03422 0.03925 0.04150 Eigenvalues --- 0.04826 0.04983 0.05103 0.05636 0.05676 Eigenvalues --- 0.05726 0.05816 0.07575 0.07771 0.08554 Eigenvalues --- 0.12353 0.15631 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.16400 0.16611 Eigenvalues --- 0.19081 0.19430 0.21984 0.23818 0.25061 Eigenvalues --- 0.29260 0.29780 0.30034 0.31280 0.33939 Eigenvalues --- 0.33969 0.34018 0.34030 0.34072 0.34105 Eigenvalues --- 0.34200 0.34317 0.34357 0.34453 0.35605 Eigenvalues --- 0.37050 0.40819 0.52639 0.58705 RFO step: Lambda=-5.25405174D-04 EMin= 3.21001814D-03 Quartic linear search produced a step of -0.00777. Iteration 1 RMS(Cart)= 0.00923657 RMS(Int)= 0.00018840 Iteration 2 RMS(Cart)= 0.00021167 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06025 -0.00011 0.00009 -0.00211 -0.00202 2.05823 R2 2.06174 0.00005 0.00009 -0.00156 -0.00148 2.06027 R3 2.05695 0.00008 0.00009 -0.00144 -0.00135 2.05560 R4 2.86114 0.00150 0.00017 0.00171 0.00188 2.86301 R5 2.06353 0.00019 0.00007 -0.00082 -0.00075 2.06277 R6 2.87334 0.00130 0.00019 0.00072 0.00091 2.87426 R7 2.69940 0.00034 0.00019 -0.00277 -0.00258 2.69681 R8 2.06370 0.00000 0.00008 -0.00161 -0.00153 2.06218 R9 2.06329 0.00002 0.00008 -0.00157 -0.00148 2.06181 R10 2.86149 0.00158 0.00018 0.00174 0.00192 2.86341 R11 2.05670 0.00015 0.00007 -0.00086 -0.00079 2.05591 R12 2.85446 0.00115 0.00017 0.00050 0.00067 2.85512 R13 2.77085 -0.00077 0.00021 -0.00631 -0.00610 2.76475 R14 2.05946 -0.00008 0.00009 -0.00199 -0.00190 2.05756 R15 2.06063 0.00005 0.00009 -0.00154 -0.00146 2.05917 R16 2.05626 0.00001 0.00009 -0.00163 -0.00155 2.05471 R17 2.70975 -0.00284 0.00036 -0.01450 -0.01414 2.69562 R18 1.81835 -0.00035 0.00017 -0.00397 -0.00380 1.81454 R19 2.46391 -0.00339 0.00026 -0.01055 -0.01029 2.45363 A1 1.89591 -0.00013 -0.00002 -0.00106 -0.00108 1.89483 A2 1.88624 -0.00054 -0.00003 -0.00278 -0.00281 1.88343 A3 1.92223 0.00033 0.00003 0.00110 0.00112 1.92335 A4 1.90251 -0.00017 -0.00003 0.00032 0.00029 1.90280 A5 1.93104 -0.00023 0.00004 -0.00210 -0.00206 1.92898 A6 1.92503 0.00072 0.00002 0.00442 0.00444 1.92947 A7 1.92690 0.00005 -0.00001 -0.00375 -0.00378 1.92312 A8 1.96636 -0.00051 0.00005 -0.00193 -0.00191 1.96445 A9 1.94744 0.00012 0.00004 0.00314 0.00317 1.95061 A10 1.92089 -0.00008 -0.00001 -0.00342 -0.00344 1.91744 A11 1.88350 -0.00032 -0.00005 -0.00187 -0.00191 1.88160 A12 1.81433 0.00078 -0.00002 0.00842 0.00840 1.82272 A13 1.90063 -0.00045 -0.00001 -0.00276 -0.00276 1.89787 A14 1.90138 0.00014 -0.00001 0.00262 0.00261 1.90399 A15 1.99139 0.00065 0.00005 0.00263 0.00268 1.99407 A16 1.86690 0.00000 -0.00003 -0.00175 -0.00178 1.86513 A17 1.89707 0.00009 -0.00001 0.00149 0.00148 1.89855 A18 1.90251 -0.00046 0.00000 -0.00252 -0.00252 1.89999 A19 1.94285 -0.00018 0.00000 -0.00423 -0.00424 1.93861 A20 1.98486 -0.00033 0.00005 -0.00136 -0.00134 1.98353 A21 1.83166 0.00075 0.00000 0.00784 0.00784 1.83950 A22 1.94469 0.00008 -0.00001 -0.00319 -0.00322 1.94147 A23 1.84897 -0.00026 -0.00004 -0.00130 -0.00133 1.84764 A24 1.90172 -0.00001 0.00000 0.00317 0.00316 1.90488 A25 1.91272 0.00016 0.00002 0.00040 0.00042 1.91314 A26 1.93418 -0.00009 0.00004 -0.00149 -0.00145 1.93274 A27 1.92134 0.00045 0.00002 0.00270 0.00272 1.92406 A28 1.89646 -0.00011 -0.00002 -0.00081 -0.00083 1.89563 A29 1.89482 -0.00027 -0.00003 -0.00076 -0.00079 1.89403 A30 1.90368 -0.00016 -0.00003 -0.00008 -0.00011 1.90357 A31 1.86542 0.00661 0.00009 0.02453 0.02462 1.89003 A32 1.74478 0.00460 0.00004 0.02761 0.02765 1.77243 A33 1.94376 0.00454 0.00012 0.01576 0.01587 1.95963 D1 -1.01339 0.00000 -0.00002 -0.00171 -0.00174 -1.01513 D2 1.14202 -0.00044 -0.00001 -0.01036 -0.01037 1.13166 D3 -3.10789 0.00030 0.00003 0.00110 0.00113 -3.10676 D4 -3.10970 0.00010 -0.00003 0.00025 0.00021 -3.10949 D5 -0.95428 -0.00033 -0.00002 -0.00841 -0.00842 -0.96270 D6 1.07899 0.00040 0.00002 0.00306 0.00307 1.08206 D7 1.06710 -0.00001 -0.00003 -0.00169 -0.00172 1.06538 D8 -3.06067 -0.00045 -0.00002 -0.01034 -0.01035 -3.07103 D9 -1.02740 0.00029 0.00001 0.00113 0.00114 -1.02626 D10 1.20021 0.00012 -0.00004 0.00656 0.00652 1.20673 D11 -0.83016 0.00029 0.00001 0.00872 0.00873 -0.82143 D12 -2.96036 0.00034 -0.00001 0.00822 0.00821 -2.95215 D13 -2.92423 -0.00024 -0.00002 -0.00225 -0.00227 -2.92650 D14 1.32859 -0.00007 0.00002 -0.00009 -0.00006 1.32853 D15 -0.80161 -0.00002 0.00000 -0.00059 -0.00059 -0.80220 D16 -0.91096 -0.00025 -0.00009 -0.00155 -0.00165 -0.91261 D17 -2.94132 -0.00008 -0.00005 0.00061 0.00056 -2.94076 D18 1.21166 -0.00003 -0.00007 0.00011 0.00004 1.21170 D19 1.28395 -0.00002 0.00003 -0.00518 -0.00517 1.27877 D20 -0.83591 0.00006 0.00005 -0.00124 -0.00118 -0.83709 D21 -2.87544 -0.00009 0.00009 -0.00062 -0.00051 -2.87595 D22 -0.75751 0.00000 0.00002 -0.00260 -0.00258 -0.76008 D23 -2.97149 0.00032 0.00000 0.00642 0.00641 -2.96508 D24 1.23493 0.00003 -0.00003 -0.00181 -0.00185 1.23309 D25 1.36708 -0.00008 0.00004 -0.00328 -0.00323 1.36385 D26 -0.84690 0.00024 0.00002 0.00574 0.00576 -0.84115 D27 -2.92367 -0.00005 0.00000 -0.00249 -0.00250 -2.92617 D28 -2.88708 -0.00028 0.00000 -0.00592 -0.00591 -2.89299 D29 1.18212 0.00004 -0.00002 0.00310 0.00308 1.18520 D30 -0.89464 -0.00025 -0.00004 -0.00513 -0.00518 -0.89982 D31 1.16085 -0.00044 0.00001 -0.00773 -0.00772 1.15313 D32 -0.93201 -0.00035 0.00000 -0.00605 -0.00605 -0.93806 D33 -3.03949 -0.00039 0.00000 -0.00676 -0.00676 -3.04625 D34 -1.05217 0.00001 -0.00002 0.00184 0.00182 -1.05036 D35 3.13815 0.00010 -0.00003 0.00352 0.00349 -3.14154 D36 1.03067 0.00006 -0.00003 0.00281 0.00278 1.03345 D37 -3.08604 0.00029 0.00004 0.00335 0.00339 -3.08266 D38 1.10429 0.00038 0.00003 0.00503 0.00506 1.10934 D39 -1.00319 0.00034 0.00003 0.00432 0.00435 -0.99885 D40 -2.86219 -0.00004 0.00010 -0.00600 -0.00588 -2.86807 D41 -0.80489 -0.00001 0.00009 -0.00775 -0.00766 -0.81255 D42 1.28921 -0.00008 0.00004 -0.01057 -0.01054 1.27867 D43 -2.04934 0.00014 -0.00094 0.04224 0.04130 -2.00805 Item Value Threshold Converged? Maximum Force 0.006614 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.049452 0.001800 NO RMS Displacement 0.009161 0.001200 NO Predicted change in Energy=-2.638293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.929787 -1.522097 -1.894168 2 6 0 2.261396 -1.101863 -0.945632 3 1 0 2.507273 -1.921379 -0.269929 4 1 0 3.158686 -0.516645 -1.134436 5 6 0 1.173849 -0.230938 -0.350583 6 1 0 0.909147 0.568390 -1.045234 7 6 0 -0.069312 -1.023669 0.022969 8 1 0 0.166923 -1.666422 0.872618 9 1 0 -0.336195 -1.680569 -0.806288 10 6 0 -1.269490 -0.169014 0.376710 11 1 0 -0.982691 0.662048 1.017565 12 6 0 -2.415376 -0.951266 0.974826 13 1 0 -2.118818 -1.351295 1.943095 14 1 0 -2.695817 -1.781184 0.326781 15 1 0 -3.278000 -0.304964 1.117678 16 8 0 1.590763 0.374246 0.872741 17 8 0 2.523977 1.408373 0.565366 18 1 0 3.326048 1.070359 0.970881 19 8 0 -1.704752 0.430543 -0.884864 20 8 0 -2.510871 1.431787 -0.701746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089166 0.000000 3 H 1.769482 1.090245 0.000000 4 H 1.760205 1.087776 1.773411 0.000000 5 C 2.149695 1.515042 2.154556 2.153051 0.000000 6 H 2.476395 2.151335 3.058439 2.499136 1.091573 7 C 2.814293 2.525173 2.744168 3.466501 1.520990 8 H 3.283843 2.830472 2.616802 3.781653 2.137928 9 H 2.518585 2.664919 2.903614 3.698187 2.142272 10 C 4.150071 3.884063 4.213414 4.691817 2.550038 11 H 4.661675 4.182060 4.528971 4.813671 2.705535 12 C 5.238074 5.057967 5.169430 5.975621 3.893343 13 H 5.580768 5.252926 5.159766 6.166027 4.166271 14 H 5.137700 5.162797 5.239071 6.165178 4.223316 15 H 6.137888 5.964662 6.165032 6.822591 4.688307 16 O 3.371475 2.436212 2.723156 2.698301 1.427091 17 O 3.871695 2.941657 3.432964 2.645349 2.312823 18 H 4.108391 3.086268 3.340733 2.641770 2.841056 19 O 4.247514 4.252327 4.863212 4.961096 3.001559 20 O 5.465047 5.408640 6.050781 6.010614 4.057725 6 7 8 9 10 6 H 0.000000 7 C 2.152461 0.000000 8 H 3.037011 1.091257 0.000000 9 H 2.581819 1.091061 1.752727 0.000000 10 C 2.704098 1.515254 2.133410 2.134320 0.000000 11 H 2.800529 2.159890 2.600846 3.038463 1.087940 12 C 4.176416 2.532843 2.681448 2.833239 1.510867 13 H 4.667320 2.827490 2.543588 3.293217 2.138390 14 H 4.516491 2.750393 2.916571 2.619501 2.153136 15 H 4.793030 3.465632 3.712292 3.774672 2.145141 16 O 2.044730 2.330692 2.488302 3.279416 2.953341 17 O 2.430490 3.596410 3.886447 4.427594 4.112679 18 H 3.187177 4.100238 4.180873 4.913039 4.796670 19 O 2.622439 2.369295 3.314992 2.517125 1.463041 20 O 3.544003 3.537752 4.387266 3.798277 2.294920 11 12 13 14 15 11 H 0.000000 12 C 2.158054 0.000000 13 H 2.490169 1.088814 0.000000 14 H 3.062901 1.089666 1.769238 0.000000 15 H 2.492705 1.087305 1.766302 1.773042 0.000000 16 O 2.593544 4.220966 4.228964 4.828946 4.922008 17 O 3.613614 5.489332 5.573998 6.121801 6.074826 18 H 4.328294 6.086948 6.037895 6.693954 6.747333 19 O 2.047975 2.423392 3.368049 2.709618 2.650708 20 O 2.425667 2.915297 3.859331 3.378647 2.629657 16 17 18 19 20 16 O 0.000000 17 O 1.426460 0.000000 18 H 1.872276 0.960215 0.000000 19 O 3.735339 4.576185 5.400194 0.000000 20 O 4.518938 5.191899 6.082592 1.298402 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 1.916149 -1.524792 -1.911269 2 6 0 2.254685 -1.105181 -0.964906 3 1 0 2.502943 -1.925160 -0.290637 4 1 0 3.152101 -0.522040 -1.159450 5 6 0 1.172899 -0.231691 -0.363155 6 1 0 0.905651 0.568141 -1.056250 7 6 0 -0.069690 -1.021528 0.018345 8 1 0 0.170425 -1.664698 0.866589 9 1 0 -0.343290 -1.677935 -0.809112 10 6 0 -1.265662 -0.164085 0.379504 11 1 0 -0.972937 0.666412 1.018410 12 6 0 -2.409541 -0.943634 0.984949 13 1 0 -2.107802 -1.344201 1.951394 14 1 0 -2.695952 -1.773001 0.338814 15 1 0 -3.269770 -0.295343 1.133131 16 8 0 1.598890 0.372714 0.857424 17 8 0 2.532508 1.404664 0.544015 18 1 0 3.336343 1.064877 0.944522 19 8 0 -1.707493 0.436285 -0.879397 20 8 0 -2.510156 1.439393 -0.691362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4748431 0.8558142 0.7885880 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 492.5522050530 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 = 492.5408069790 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003162 -0.001167 0.000119 Ang= 0.39 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) = -497.866588152 A.U. after 15 cycles NFock= 15 Conv=0.78D-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 -0.000073083 -0.000219010 -0.000535558 2 6 0.000021239 -0.000105014 0.000021504 3 1 0.000270465 -0.000506395 0.000326799 4 1 0.000575838 0.000255098 -0.000178325 5 6 0.000465962 0.000590400 -0.000099679 6 1 -0.000126943 0.000485403 -0.000615038 7 6 0.000192255 0.000347154 0.000165080 8 1 -0.000103262 -0.000269422 0.000481807 9 1 0.000123329 -0.000266670 -0.000470683 10 6 -0.000216069 0.000666191 -0.000311409 11 1 0.000228781 0.000454507 0.000606832 12 6 -0.000168200 -0.000102280 0.000205075 13 1 0.000098230 -0.000213244 0.000484871 14 1 -0.000268505 -0.000511384 -0.000301964 15 1 -0.000481461 0.000245932 0.000070151 16 8 0.000570749 0.000777150 0.000481276 17 8 -0.002740697 -0.000182495 -0.000799483 18 1 0.001303039 -0.001133403 0.000621221 19 8 0.000797997 -0.000860613 -0.000414274 20 8 -0.000469664 0.000548095 0.000261799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740697 RMS 0.000582959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001856652 RMS 0.000440641 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= -2.38D-04 DEPred=-2.64D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 7.9732D-01 2.1514D-01 Trust test= 9.03D-01 RLast= 7.17D-02 DXMaxT set to 4.74D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00412 0.00427 0.00473 0.00475 Eigenvalues --- 0.00622 0.01145 0.03405 0.03943 0.04213 Eigenvalues --- 0.04819 0.04955 0.05112 0.05629 0.05675 Eigenvalues --- 0.05711 0.05807 0.07539 0.07736 0.08584 Eigenvalues --- 0.12445 0.15914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16183 0.16568 0.17099 Eigenvalues --- 0.19233 0.19766 0.21918 0.24516 0.25143 Eigenvalues --- 0.29291 0.29813 0.29953 0.30677 0.33939 Eigenvalues --- 0.33967 0.34018 0.34048 0.34072 0.34113 Eigenvalues --- 0.34244 0.34337 0.34425 0.34725 0.36353 Eigenvalues --- 0.37419 0.40945 0.54103 0.60071 RFO step: Lambda=-9.51043393D-05 EMin= 3.21473262D-03 Quartic linear search produced a step of -0.08504. Iteration 1 RMS(Cart)= 0.01665180 RMS(Int)= 0.00080162 Iteration 2 RMS(Cart)= 0.00075467 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00057 0.00017 0.00098 0.00115 2.05938 R2 2.06027 0.00064 0.00013 0.00131 0.00144 2.06170 R3 2.05560 0.00064 0.00012 0.00133 0.00144 2.05704 R4 2.86301 0.00104 -0.00016 0.00361 0.00345 2.86646 R5 2.06277 0.00078 0.00006 0.00186 0.00192 2.06470 R6 2.87426 0.00039 -0.00008 0.00139 0.00132 2.87557 R7 2.69681 -0.00022 0.00022 -0.00123 -0.00101 2.69580 R8 2.06218 0.00051 0.00013 0.00095 0.00108 2.06326 R9 2.06181 0.00049 0.00013 0.00090 0.00102 2.06283 R10 2.86341 0.00065 -0.00016 0.00242 0.00225 2.86567 R11 2.05591 0.00076 0.00007 0.00179 0.00186 2.05777 R12 2.85512 0.00110 -0.00006 0.00344 0.00339 2.85851 R13 2.76475 -0.00009 0.00052 -0.00188 -0.00136 2.76339 R14 2.05756 0.00054 0.00016 0.00091 0.00107 2.05863 R15 2.05917 0.00064 0.00012 0.00130 0.00142 2.06059 R16 2.05471 0.00054 0.00013 0.00100 0.00113 2.05584 R17 2.69562 -0.00186 0.00120 -0.00828 -0.00708 2.68854 R18 1.81454 0.00175 0.00032 0.00199 0.00232 1.81686 R19 2.45363 0.00075 0.00087 -0.00162 -0.00074 2.45288 A1 1.89483 -0.00009 0.00009 -0.00052 -0.00043 1.89440 A2 1.88343 -0.00013 0.00024 -0.00175 -0.00151 1.88192 A3 1.92335 0.00008 -0.00010 0.00069 0.00060 1.92395 A4 1.90280 -0.00014 -0.00002 -0.00068 -0.00071 1.90210 A5 1.92898 0.00017 0.00018 0.00056 0.00074 1.92972 A6 1.92947 0.00010 -0.00038 0.00159 0.00121 1.93068 A7 1.92312 -0.00022 0.00032 -0.00088 -0.00056 1.92256 A8 1.96445 0.00035 0.00016 0.00040 0.00057 1.96501 A9 1.95061 0.00019 -0.00027 0.00103 0.00076 1.95137 A10 1.91744 0.00009 0.00029 0.00034 0.00063 1.91808 A11 1.88160 0.00020 0.00016 0.00129 0.00145 1.88305 A12 1.82272 -0.00062 -0.00071 -0.00216 -0.00287 1.81985 A13 1.89787 0.00016 0.00024 0.00062 0.00086 1.89873 A14 1.90399 -0.00031 -0.00022 -0.00140 -0.00162 1.90236 A15 1.99407 0.00021 -0.00023 0.00153 0.00130 1.99537 A16 1.86513 0.00005 0.00015 -0.00026 -0.00011 1.86502 A17 1.89855 -0.00030 -0.00013 -0.00157 -0.00170 1.89685 A18 1.89999 0.00018 0.00021 0.00096 0.00117 1.90116 A19 1.93861 0.00003 0.00036 -0.00105 -0.00069 1.93791 A20 1.98353 0.00015 0.00011 -0.00019 -0.00008 1.98345 A21 1.83950 -0.00036 -0.00067 -0.00032 -0.00098 1.83852 A22 1.94147 -0.00013 0.00027 -0.00117 -0.00089 1.94058 A23 1.84764 0.00014 0.00011 0.00151 0.00162 1.84926 A24 1.90488 0.00017 -0.00027 0.00149 0.00122 1.90610 A25 1.91314 0.00003 -0.00004 0.00029 0.00025 1.91340 A26 1.93274 0.00016 0.00012 0.00053 0.00066 1.93339 A27 1.92406 0.00008 -0.00023 0.00110 0.00087 1.92493 A28 1.89563 -0.00009 0.00007 -0.00063 -0.00056 1.89507 A29 1.89403 -0.00006 0.00007 -0.00057 -0.00050 1.89353 A30 1.90357 -0.00013 0.00001 -0.00078 -0.00077 1.90281 A31 1.89003 -0.00130 -0.00209 0.00161 -0.00048 1.88956 A32 1.77243 -0.00084 -0.00235 0.00235 0.00000 1.77243 A33 1.95963 -0.00039 -0.00135 0.00265 0.00130 1.96093 D1 -1.01513 0.00004 0.00015 -0.00048 -0.00033 -1.01546 D2 1.13166 0.00024 0.00088 -0.00041 0.00047 1.13213 D3 -3.10676 -0.00019 -0.00010 -0.00219 -0.00228 -3.10904 D4 -3.10949 -0.00001 -0.00002 -0.00064 -0.00066 -3.11015 D5 -0.96270 0.00019 0.00072 -0.00057 0.00015 -0.96256 D6 1.08206 -0.00023 -0.00026 -0.00235 -0.00261 1.07945 D7 1.06538 -0.00001 0.00015 -0.00121 -0.00106 1.06432 D8 -3.07103 0.00019 0.00088 -0.00113 -0.00025 -3.07128 D9 -1.02626 -0.00024 -0.00010 -0.00291 -0.00301 -1.02927 D10 1.20673 0.00001 -0.00055 -0.00424 -0.00479 1.20194 D11 -0.82143 0.00004 -0.00074 -0.00351 -0.00425 -0.82568 D12 -2.95215 -0.00011 -0.00070 -0.00476 -0.00546 -2.95761 D13 -2.92650 0.00004 0.00019 -0.00485 -0.00465 -2.93116 D14 1.32853 0.00007 0.00001 -0.00412 -0.00411 1.32441 D15 -0.80220 -0.00008 0.00005 -0.00537 -0.00532 -0.80752 D16 -0.91261 -0.00001 0.00014 -0.00433 -0.00419 -0.91680 D17 -2.94076 0.00001 -0.00005 -0.00360 -0.00365 -2.94441 D18 1.21170 -0.00014 0.00000 -0.00485 -0.00485 1.20685 D19 1.27877 -0.00006 0.00044 -0.00080 -0.00035 1.27842 D20 -0.83709 -0.00004 0.00010 -0.00119 -0.00109 -0.83819 D21 -2.87595 0.00008 0.00004 -0.00110 -0.00106 -2.87701 D22 -0.76008 -0.00011 0.00022 -0.00426 -0.00404 -0.76412 D23 -2.96508 -0.00007 -0.00055 -0.00165 -0.00219 -2.96727 D24 1.23309 -0.00012 0.00016 -0.00316 -0.00300 1.23008 D25 1.36385 0.00002 0.00027 -0.00357 -0.00330 1.36055 D26 -0.84115 0.00006 -0.00049 -0.00097 -0.00145 -0.84260 D27 -2.92617 0.00001 0.00021 -0.00248 -0.00227 -2.92843 D28 -2.89299 0.00002 0.00050 -0.00421 -0.00371 -2.89670 D29 1.18520 0.00006 -0.00026 -0.00161 -0.00187 1.18333 D30 -0.89982 0.00001 0.00044 -0.00312 -0.00268 -0.90250 D31 1.15313 0.00011 0.00066 -0.00014 0.00052 1.15365 D32 -0.93806 0.00010 0.00051 0.00013 0.00064 -0.93741 D33 -3.04625 0.00010 0.00057 0.00002 0.00060 -3.04565 D34 -1.05036 0.00006 -0.00015 0.00241 0.00226 -1.04810 D35 -3.14154 0.00005 -0.00030 0.00268 0.00238 -3.13916 D36 1.03345 0.00006 -0.00024 0.00257 0.00234 1.03579 D37 -3.08266 -0.00014 -0.00029 0.00035 0.00006 -3.08259 D38 1.10934 -0.00015 -0.00043 0.00061 0.00018 1.10953 D39 -0.99885 -0.00014 -0.00037 0.00051 0.00014 -0.99871 D40 -2.86807 0.00003 0.00050 -0.00376 -0.00326 -2.87133 D41 -0.81255 -0.00004 0.00065 -0.00441 -0.00376 -0.81631 D42 1.27867 -0.00003 0.00090 -0.00416 -0.00326 1.27541 D43 -2.00805 0.00054 -0.00351 0.10390 0.10039 -1.90766 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.125833 0.001800 NO RMS Displacement 0.016756 0.001200 NO Predicted change in Energy=-5.010468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.940960 -1.520747 -1.885973 2 6 0 2.267509 -1.097430 -0.936354 3 1 0 2.513065 -1.915760 -0.257875 4 1 0 3.165485 -0.511453 -1.123945 5 6 0 1.174619 -0.226248 -0.346845 6 1 0 0.911717 0.571910 -1.045115 7 6 0 -0.069314 -1.020246 0.024278 8 1 0 0.165318 -1.664712 0.873807 9 1 0 -0.333374 -1.676254 -0.807300 10 6 0 -1.271963 -0.167416 0.379136 11 1 0 -0.986622 0.660795 1.025975 12 6 0 -2.419704 -0.954105 0.972387 13 1 0 -2.125078 -1.357609 1.940442 14 1 0 -2.698238 -1.782842 0.320751 15 1 0 -3.284418 -0.309735 1.115867 16 8 0 1.583204 0.380077 0.878101 17 8 0 2.514726 1.412069 0.575818 18 1 0 3.335071 1.033249 0.904293 19 8 0 -1.703118 0.436684 -0.880844 20 8 0 -2.513320 1.434213 -0.698256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089775 0.000000 3 H 1.770322 1.091007 0.000000 4 H 1.760348 1.088540 1.774206 0.000000 5 C 2.152190 1.516868 2.157268 2.156102 0.000000 6 H 2.479031 2.153299 3.061464 2.501872 1.092591 7 C 2.817936 2.527749 2.747769 3.470044 1.521687 8 H 3.284816 2.831554 2.618329 3.784445 2.139593 9 H 2.521966 2.667637 2.908856 3.701222 2.142097 10 C 4.157535 3.888869 4.217692 4.697718 2.552699 11 H 4.670043 4.187058 4.531524 4.820406 2.709694 12 C 5.244683 5.062984 5.174025 5.982047 3.897346 13 H 5.585762 5.257231 5.162993 6.172237 4.171290 14 H 5.143976 5.168051 5.245013 6.171453 4.227019 15 H 6.146721 5.971263 6.170680 6.830718 4.693561 16 O 3.373608 2.437939 2.725060 2.703077 1.426557 17 O 3.871826 2.940300 3.430670 2.648135 2.308956 18 H 4.031380 3.011222 3.274597 2.555114 2.796289 19 O 4.256892 4.257050 4.868088 4.966021 3.001001 20 O 5.475681 5.415001 6.056468 6.017945 4.059743 6 7 8 9 10 6 H 0.000000 7 C 2.154293 0.000000 8 H 3.040041 1.091828 0.000000 9 H 2.580900 1.091603 1.753553 0.000000 10 C 2.709898 1.516446 2.133629 2.136626 0.000000 11 H 2.810872 2.161191 2.599635 3.041287 1.088923 12 C 4.182989 2.535275 2.682726 2.835764 1.512659 13 H 4.675331 2.830489 2.545179 3.295729 2.140570 14 H 4.521307 2.753306 2.918866 2.622298 2.155754 15 H 4.801530 3.468903 3.714194 3.778175 2.147791 16 O 2.046083 2.328247 2.488289 3.277552 2.949694 17 O 2.429595 3.591324 3.882666 4.422943 4.107611 18 H 3.144149 4.071990 4.162602 4.871186 4.789796 19 O 2.623477 2.368799 3.314471 2.519150 1.462320 20 O 3.548909 3.538303 4.387462 3.799876 2.294985 11 12 13 14 15 11 H 0.000000 12 C 2.159745 0.000000 13 H 2.491242 1.089381 0.000000 14 H 3.065670 1.090419 1.769953 0.000000 15 H 2.495972 1.087902 1.766928 1.773657 0.000000 16 O 2.589339 4.220451 4.230778 4.829038 4.922004 17 O 3.609223 5.486770 5.573248 6.119437 6.073412 18 H 4.339420 6.088650 6.050044 6.683690 6.757663 19 O 2.049280 2.425336 3.370043 2.713004 2.654149 20 O 2.429394 2.916140 3.861053 3.379647 2.631918 16 17 18 19 20 16 O 0.000000 17 O 1.422714 0.000000 18 H 1.869855 0.961440 0.000000 19 O 3.727869 4.567653 5.378286 0.000000 20 O 4.514157 5.187003 6.077221 1.298010 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 1.929800 -1.519413 -1.910838 2 6 0 2.263056 -1.099410 -0.962077 3 1 0 2.511329 -1.920125 -0.287478 4 1 0 3.160924 -0.514545 -1.153608 5 6 0 1.175480 -0.227917 -0.363272 6 1 0 0.909699 0.572713 -1.057610 7 6 0 -0.067576 -1.020692 0.013357 8 1 0 0.171164 -1.668013 0.859565 9 1 0 -0.338037 -1.673836 -0.818418 10 6 0 -1.266407 -0.166679 0.378151 11 1 0 -0.975501 0.659156 1.025549 12 6 0 -2.411874 -0.952957 0.976322 13 1 0 -2.111955 -1.359765 1.941365 14 1 0 -2.696004 -1.779317 0.324084 15 1 0 -3.274482 -0.307417 1.127037 16 8 0 1.592828 0.374156 0.860818 17 8 0 2.524351 1.405300 0.555658 18 1 0 3.346029 1.024041 0.877919 19 8 0 -1.704305 0.441808 -0.877385 20 8 0 -2.511504 1.440293 -0.686898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773756 0.8563854 0.7885316 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 492.6103648273 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 = 492.5989324761 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002143 0.000653 -0.000575 Ang= -0.27 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) = -497.866626305 A.U. after 15 cycles NFock= 15 Conv=0.30D-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 0.000002208 0.000013949 -0.000142887 2 6 -0.000282488 -0.000096378 0.000332820 3 1 0.000080773 -0.000115175 0.000077482 4 1 0.000201963 0.000081222 -0.000220249 5 6 -0.000625735 0.000001132 -0.000251528 6 1 0.000068152 0.000025231 -0.000068628 7 6 -0.000016273 -0.000208991 -0.000170740 8 1 -0.000026830 -0.000035042 0.000151087 9 1 -0.000061110 -0.000093561 -0.000135858 10 6 -0.000074763 0.000368762 0.000233183 11 1 0.000019545 0.000033745 0.000139580 12 6 0.000088200 -0.000086679 -0.000073410 13 1 0.000078528 -0.000031522 0.000137990 14 1 -0.000057215 -0.000104505 -0.000083354 15 1 -0.000069504 0.000131716 -0.000031446 16 8 0.000079241 0.000185436 -0.000065446 17 8 -0.000389612 0.000167151 0.000083384 18 1 0.000791072 0.000023608 0.000291428 19 8 0.000903700 -0.001099285 -0.000628473 20 8 -0.000709851 0.000839185 0.000425067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099285 RMS 0.000316115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147876 RMS 0.000224494 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= -3.82D-05 DEPred=-5.01D-05 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.9732D-01 3.0839D-01 Trust test= 7.61D-01 RLast= 1.03D-01 DXMaxT set to 4.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00320 0.00408 0.00422 0.00474 0.00609 Eigenvalues --- 0.00648 0.01145 0.03397 0.03945 0.04208 Eigenvalues --- 0.04823 0.04952 0.05102 0.05617 0.05668 Eigenvalues --- 0.05702 0.05804 0.07547 0.07728 0.08599 Eigenvalues --- 0.12319 0.15297 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16053 0.16112 0.16569 0.17073 Eigenvalues --- 0.19242 0.19830 0.22025 0.23129 0.26540 Eigenvalues --- 0.29285 0.29854 0.30065 0.31575 0.33938 Eigenvalues --- 0.33957 0.34013 0.34056 0.34072 0.34118 Eigenvalues --- 0.34237 0.34319 0.34385 0.34609 0.35165 Eigenvalues --- 0.37809 0.42879 0.52602 0.60620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.08710608D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79896 0.20104 Iteration 1 RMS(Cart)= 0.00499102 RMS(Int)= 0.00005451 Iteration 2 RMS(Cart)= 0.00005090 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 0.00012 -0.00023 0.00064 0.00041 2.05978 R2 2.06170 0.00015 -0.00029 0.00079 0.00050 2.06220 R3 2.05704 0.00025 -0.00029 0.00099 0.00070 2.05775 R4 2.86646 0.00005 -0.00069 0.00103 0.00033 2.86680 R5 2.06470 0.00005 -0.00039 0.00068 0.00029 2.06499 R6 2.87557 0.00008 -0.00026 0.00048 0.00022 2.87579 R7 2.69580 0.00056 0.00020 0.00078 0.00098 2.69678 R8 2.06326 0.00013 -0.00022 0.00064 0.00042 2.06368 R9 2.06283 0.00017 -0.00021 0.00071 0.00051 2.06334 R10 2.86567 -0.00009 -0.00045 0.00031 -0.00014 2.86552 R11 2.05777 0.00011 -0.00037 0.00081 0.00044 2.05820 R12 2.85851 0.00000 -0.00068 0.00092 0.00024 2.85875 R13 2.76339 0.00001 0.00027 -0.00028 0.00000 2.76338 R14 2.05863 0.00016 -0.00022 0.00069 0.00048 2.05911 R15 2.06059 0.00014 -0.00029 0.00076 0.00048 2.06107 R16 2.05584 0.00013 -0.00023 0.00064 0.00041 2.05625 R17 2.68854 0.00032 0.00142 -0.00117 0.00025 2.68879 R18 1.81686 0.00077 -0.00047 0.00186 0.00139 1.81825 R19 2.45288 0.00115 0.00015 0.00143 0.00158 2.45446 A1 1.89440 0.00000 0.00009 0.00005 0.00014 1.89454 A2 1.88192 -0.00012 0.00030 -0.00143 -0.00113 1.88079 A3 1.92395 -0.00004 -0.00012 -0.00028 -0.00040 1.92355 A4 1.90210 -0.00004 0.00014 -0.00002 0.00012 1.90222 A5 1.92972 0.00007 -0.00015 0.00087 0.00072 1.93044 A6 1.93068 0.00013 -0.00024 0.00074 0.00050 1.93118 A7 1.92256 0.00002 0.00011 -0.00017 -0.00006 1.92250 A8 1.96501 -0.00023 -0.00011 -0.00092 -0.00104 1.96398 A9 1.95137 0.00004 -0.00015 0.00008 -0.00008 1.95130 A10 1.91808 0.00011 -0.00013 0.00098 0.00085 1.91893 A11 1.88305 -0.00002 -0.00029 0.00105 0.00076 1.88380 A12 1.81985 0.00009 0.00058 -0.00094 -0.00036 1.81949 A13 1.89873 0.00010 -0.00017 0.00075 0.00058 1.89931 A14 1.90236 0.00005 0.00033 -0.00031 0.00002 1.90238 A15 1.99537 -0.00017 -0.00026 -0.00044 -0.00070 1.99467 A16 1.86502 -0.00001 0.00002 0.00043 0.00045 1.86547 A17 1.89685 -0.00001 0.00034 -0.00099 -0.00065 1.89620 A18 1.90116 0.00006 -0.00024 0.00062 0.00038 1.90154 A19 1.93791 0.00006 0.00014 0.00039 0.00053 1.93844 A20 1.98345 -0.00003 0.00002 -0.00043 -0.00041 1.98304 A21 1.83852 -0.00012 0.00020 -0.00146 -0.00126 1.83725 A22 1.94058 -0.00003 0.00018 -0.00007 0.00011 1.94069 A23 1.84926 0.00006 -0.00033 0.00143 0.00110 1.85037 A24 1.90610 0.00006 -0.00025 0.00020 -0.00005 1.90605 A25 1.91340 -0.00004 -0.00005 -0.00012 -0.00018 1.91322 A26 1.93339 0.00005 -0.00013 0.00052 0.00039 1.93378 A27 1.92493 -0.00011 -0.00017 -0.00046 -0.00063 1.92430 A28 1.89507 0.00002 0.00011 0.00012 0.00023 1.89530 A29 1.89353 0.00007 0.00010 0.00012 0.00022 1.89375 A30 1.90281 0.00002 0.00015 -0.00017 -0.00002 1.90279 A31 1.88956 0.00104 0.00010 0.00205 0.00215 1.89170 A32 1.77243 0.00059 0.00000 0.00177 0.00177 1.77420 A33 1.96093 -0.00065 -0.00026 -0.00221 -0.00247 1.95846 D1 -1.01546 0.00003 0.00007 -0.00289 -0.00282 -1.01828 D2 1.13213 0.00002 -0.00010 -0.00240 -0.00249 1.12964 D3 -3.10904 0.00001 0.00046 -0.00414 -0.00369 -3.11273 D4 -3.11015 0.00001 0.00013 -0.00333 -0.00320 -3.11335 D5 -0.96256 0.00000 -0.00003 -0.00284 -0.00287 -0.96543 D6 1.07945 -0.00001 0.00052 -0.00459 -0.00406 1.07539 D7 1.06432 -0.00007 0.00021 -0.00438 -0.00416 1.06015 D8 -3.07128 -0.00008 0.00005 -0.00389 -0.00384 -3.07512 D9 -1.02927 -0.00009 0.00061 -0.00563 -0.00503 -1.03430 D10 1.20194 0.00005 0.00096 -0.00177 -0.00080 1.20113 D11 -0.82568 -0.00002 0.00085 -0.00252 -0.00167 -0.82735 D12 -2.95761 -0.00001 0.00110 -0.00279 -0.00169 -2.95930 D13 -2.93116 0.00000 0.00094 -0.00192 -0.00098 -2.93214 D14 1.32441 -0.00007 0.00083 -0.00268 -0.00185 1.32256 D15 -0.80752 -0.00006 0.00107 -0.00294 -0.00187 -0.80939 D16 -0.91680 0.00007 0.00084 -0.00075 0.00009 -0.91670 D17 -2.94441 0.00000 0.00073 -0.00151 -0.00077 -2.94518 D18 1.20685 0.00001 0.00098 -0.00177 -0.00080 1.20605 D19 1.27842 0.00006 0.00007 -0.00069 -0.00061 1.27781 D20 -0.83819 0.00002 0.00022 -0.00122 -0.00100 -0.83918 D21 -2.87701 -0.00014 0.00021 -0.00235 -0.00214 -2.87914 D22 -0.76412 -0.00002 0.00081 -0.00262 -0.00181 -0.76593 D23 -2.96727 -0.00001 0.00044 -0.00251 -0.00207 -2.96934 D24 1.23008 0.00001 0.00060 -0.00156 -0.00095 1.22913 D25 1.36055 -0.00003 0.00066 -0.00268 -0.00202 1.35853 D26 -0.84260 -0.00002 0.00029 -0.00257 -0.00228 -0.84488 D27 -2.92843 0.00000 0.00046 -0.00162 -0.00116 -2.92960 D28 -2.89670 -0.00001 0.00075 -0.00238 -0.00163 -2.89834 D29 1.18333 0.00000 0.00038 -0.00227 -0.00189 1.18144 D30 -0.90250 0.00002 0.00054 -0.00132 -0.00078 -0.90328 D31 1.15365 0.00007 -0.00010 0.00174 0.00163 1.15528 D32 -0.93741 0.00004 -0.00013 0.00134 0.00121 -0.93620 D33 -3.04565 0.00006 -0.00012 0.00152 0.00140 -3.04425 D34 -1.04810 0.00004 -0.00045 0.00160 0.00115 -1.04695 D35 -3.13916 0.00001 -0.00048 0.00121 0.00073 -3.13843 D36 1.03579 0.00002 -0.00047 0.00139 0.00092 1.03671 D37 -3.08259 -0.00005 -0.00001 -0.00022 -0.00024 -3.08283 D38 1.10953 -0.00008 -0.00004 -0.00062 -0.00065 1.10887 D39 -0.99871 -0.00007 -0.00003 -0.00044 -0.00046 -0.99917 D40 -2.87133 -0.00004 0.00066 -0.00266 -0.00200 -2.87333 D41 -0.81631 -0.00001 0.00076 -0.00224 -0.00148 -0.81779 D42 1.27541 0.00002 0.00065 -0.00140 -0.00075 1.27466 D43 -1.90766 -0.00025 -0.02018 -0.00363 -0.02381 -1.93147 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.036623 0.001800 NO RMS Displacement 0.004993 0.001200 NO Predicted change in Energy=-9.103096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.937443 -1.526424 -1.885819 2 6 0 2.266245 -1.099395 -0.938393 3 1 0 2.514623 -1.915211 -0.257495 4 1 0 3.163564 -0.513576 -1.131691 5 6 0 1.173987 -0.226500 -0.349793 6 1 0 0.911111 0.570621 -1.049499 7 6 0 -0.069368 -1.020655 0.023388 8 1 0 0.165808 -1.664536 0.873496 9 1 0 -0.334603 -1.677116 -0.807811 10 6 0 -1.271003 -0.167086 0.379577 11 1 0 -0.985091 0.660590 1.027236 12 6 0 -2.419119 -0.953912 0.972242 13 1 0 -2.124724 -1.357504 1.940615 14 1 0 -2.697958 -1.782651 0.320318 15 1 0 -3.283661 -0.308855 1.115335 16 8 0 1.583389 0.381100 0.874853 17 8 0 2.516752 1.412113 0.574287 18 1 0 3.333607 1.042705 0.923673 19 8 0 -1.701506 0.436818 -0.880719 20 8 0 -2.512969 1.433915 -0.695452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089991 0.000000 3 H 1.770800 1.091270 0.000000 4 H 1.760097 1.088912 1.774802 0.000000 5 C 2.152218 1.517044 2.158140 2.156894 0.000000 6 H 2.479997 2.153528 3.062332 2.501156 1.092746 7 C 2.815700 2.527115 2.748842 3.470329 1.521801 8 H 3.282009 2.830929 2.618952 3.785766 2.140282 9 H 2.519326 2.667437 2.911636 3.700796 2.142408 10 C 4.156194 3.888234 4.218147 4.697805 2.552154 11 H 4.670131 4.187174 4.531366 4.821926 2.710121 12 C 5.241748 5.062048 5.174762 5.982205 3.897091 13 H 5.583130 5.256988 5.163939 6.173919 4.172126 14 H 5.140003 5.166672 5.246183 6.170601 4.226418 15 H 6.144048 5.970277 6.171315 6.830647 4.692974 16 O 3.374212 2.438446 2.724417 2.706218 1.427075 17 O 3.875915 2.942554 3.429715 2.652735 2.311275 18 H 4.054990 3.032350 3.288641 2.583689 2.810081 19 O 4.255173 4.255153 4.867874 4.963380 2.998389 20 O 5.476016 5.414569 6.056825 6.017146 4.058338 6 7 8 9 10 6 H 0.000000 7 C 2.155130 0.000000 8 H 3.041268 1.092051 0.000000 9 H 2.581189 1.091871 1.754241 0.000000 10 C 2.710736 1.516370 2.133246 2.137037 0.000000 11 H 2.813628 2.161676 2.598926 3.042270 1.089153 12 C 4.183548 2.534977 2.682646 2.834929 1.512785 13 H 4.677044 2.830851 2.545496 3.295533 2.140742 14 H 4.521025 2.752869 2.919094 2.620927 2.156331 15 H 4.801676 3.468528 3.714188 3.777244 2.147610 16 O 2.047194 2.328415 2.488808 3.278155 2.948450 17 O 2.433695 3.593030 3.883585 4.425354 4.108390 18 H 3.159867 4.080222 4.167329 4.883772 4.791875 19 O 2.621480 2.367597 3.313582 2.518424 1.462320 20 O 3.548937 3.537348 4.386097 3.799529 2.293768 11 12 13 14 15 11 H 0.000000 12 C 2.160111 0.000000 13 H 2.491130 1.089634 0.000000 14 H 3.066444 1.090672 1.770511 0.000000 15 H 2.496199 1.088121 1.767452 1.774029 0.000000 16 O 2.588131 4.220404 4.231867 4.829002 4.921589 17 O 3.610104 5.488102 5.575028 6.120802 6.074475 18 H 4.336806 6.089557 6.048848 6.687784 6.756603 19 O 2.050273 2.425400 3.370257 2.713199 2.653954 20 O 2.429012 2.914057 3.858964 3.378211 2.628719 16 17 18 19 20 16 O 0.000000 17 O 1.422847 0.000000 18 H 1.871729 0.962177 0.000000 19 O 3.725006 4.567488 5.382871 0.000000 20 O 4.511588 5.187563 6.079232 1.298845 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 1.926569 -1.532211 -1.903686 2 6 0 2.261682 -1.105158 -0.958485 3 1 0 2.512322 -1.920979 -0.278421 4 1 0 3.159058 -0.521303 -1.157377 5 6 0 1.174600 -0.229619 -0.364257 6 1 0 0.909315 0.567522 -1.063031 7 6 0 -0.068193 -1.020977 0.016660 8 1 0 0.170568 -1.664713 0.865879 9 1 0 -0.339535 -1.677506 -0.812512 10 6 0 -1.266027 -0.164712 0.379124 11 1 0 -0.974717 0.662855 1.024513 12 6 0 -2.412304 -0.948774 0.978969 13 1 0 -2.113159 -1.352255 1.945931 14 1 0 -2.696567 -1.777422 0.329275 15 1 0 -3.274700 -0.301859 1.126555 16 8 0 1.592272 0.378043 0.857561 17 8 0 2.525975 1.406940 0.550865 18 1 0 3.344078 1.036132 0.895819 19 8 0 -1.702553 0.439144 -0.879122 20 8 0 -2.510916 1.438020 -0.689929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4765155 0.8566371 0.7886094 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 492.5671635594 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 = 492.5557398653 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001770 -0.000004 0.000152 Ang= 0.20 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) = -497.866634990 A.U. after 14 cycles NFock= 14 Conv=0.87D-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 -0.000011012 0.000002663 -0.000016814 2 6 -0.000020559 0.000032175 0.000084229 3 1 -0.000012691 0.000046207 -0.000012761 4 1 -0.000002902 0.000006818 -0.000012517 5 6 0.000015695 -0.000053909 -0.000080375 6 1 0.000048987 -0.000030519 0.000048860 7 6 0.000042582 -0.000125699 0.000040048 8 1 0.000047413 0.000023274 -0.000017670 9 1 -0.000023177 0.000036901 0.000022416 10 6 -0.000030084 -0.000001833 -0.000034199 11 1 -0.000021415 -0.000065411 -0.000049985 12 6 0.000006722 -0.000036226 0.000000998 13 1 0.000011400 0.000017889 -0.000008647 14 1 0.000016320 0.000030548 0.000012047 15 1 0.000017829 0.000005882 -0.000010294 16 8 -0.000033378 -0.000033311 0.000101050 17 8 0.000074774 0.000059518 -0.000069740 18 1 -0.000047359 -0.000029591 -0.000014285 19 8 0.000267394 -0.000307572 0.000004322 20 8 -0.000346539 0.000422195 0.000013315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422195 RMS 0.000096529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542679 RMS 0.000067546 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= -8.69D-06 DEPred=-9.10D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 7.9732D-01 8.3928D-02 Trust test= 9.54D-01 RLast= 2.80D-02 DXMaxT set to 4.74D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00318 0.00399 0.00419 0.00473 0.00611 Eigenvalues --- 0.00654 0.01134 0.03404 0.03938 0.04215 Eigenvalues --- 0.04816 0.04966 0.05272 0.05609 0.05668 Eigenvalues --- 0.05687 0.05803 0.07487 0.07727 0.08603 Eigenvalues --- 0.12547 0.15825 0.15995 0.16000 0.16000 Eigenvalues --- 0.16004 0.16060 0.16379 0.16649 0.17070 Eigenvalues --- 0.19306 0.19813 0.22025 0.24975 0.27947 Eigenvalues --- 0.29296 0.29975 0.30370 0.32163 0.33892 Eigenvalues --- 0.33948 0.33987 0.34044 0.34089 0.34116 Eigenvalues --- 0.34233 0.34273 0.34369 0.35138 0.35666 Eigenvalues --- 0.37895 0.43081 0.51044 0.57810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.80339127D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93532 0.05556 0.00912 Iteration 1 RMS(Cart)= 0.00117666 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00002 -0.00004 0.00012 0.00008 2.05987 R2 2.06220 -0.00005 -0.00005 -0.00003 -0.00008 2.06212 R3 2.05775 0.00000 -0.00006 0.00013 0.00007 2.05782 R4 2.86680 -0.00010 -0.00005 -0.00024 -0.00029 2.86650 R5 2.06499 -0.00007 -0.00004 -0.00012 -0.00016 2.06483 R6 2.87579 0.00000 -0.00003 0.00007 0.00004 2.87583 R7 2.69678 0.00001 -0.00005 0.00021 0.00015 2.69693 R8 2.06368 -0.00002 -0.00004 0.00003 -0.00001 2.06367 R9 2.06334 -0.00003 -0.00004 0.00000 -0.00004 2.06329 R10 2.86552 0.00008 -0.00001 0.00025 0.00024 2.86576 R11 2.05820 -0.00009 -0.00005 -0.00015 -0.00020 2.05801 R12 2.85875 -0.00005 -0.00005 -0.00010 -0.00014 2.85860 R13 2.76338 0.00006 0.00001 0.00017 0.00019 2.76357 R14 2.05911 -0.00001 -0.00004 0.00006 0.00001 2.05912 R15 2.06107 -0.00003 -0.00004 -0.00001 -0.00005 2.06102 R16 2.05625 -0.00001 -0.00004 0.00004 0.00001 2.05626 R17 2.68879 0.00006 0.00005 0.00022 0.00027 2.68906 R18 1.81825 -0.00003 -0.00011 0.00018 0.00007 1.81832 R19 2.45446 0.00054 -0.00010 0.00110 0.00100 2.45546 A1 1.89454 0.00002 -0.00001 0.00016 0.00015 1.89469 A2 1.88079 0.00000 0.00009 -0.00022 -0.00013 1.88066 A3 1.92355 -0.00001 0.00002 -0.00012 -0.00010 1.92345 A4 1.90222 0.00001 0.00000 0.00008 0.00008 1.90230 A5 1.93044 -0.00002 -0.00005 0.00004 -0.00002 1.93042 A6 1.93118 0.00000 -0.00004 0.00006 0.00002 1.93119 A7 1.92250 -0.00001 0.00001 -0.00020 -0.00019 1.92231 A8 1.96398 0.00001 0.00006 -0.00002 0.00005 1.96402 A9 1.95130 -0.00004 0.00000 -0.00024 -0.00024 1.95105 A10 1.91893 0.00001 -0.00006 0.00036 0.00030 1.91924 A11 1.88380 -0.00001 -0.00006 -0.00014 -0.00020 1.88361 A12 1.81949 0.00004 0.00005 0.00025 0.00030 1.81979 A13 1.89931 -0.00005 -0.00005 -0.00022 -0.00027 1.89904 A14 1.90238 0.00002 0.00001 0.00007 0.00009 1.90247 A15 1.99467 0.00002 0.00003 -0.00005 -0.00001 1.99466 A16 1.86547 0.00001 -0.00003 0.00024 0.00021 1.86568 A17 1.89620 0.00003 0.00006 0.00019 0.00025 1.89645 A18 1.90154 -0.00004 -0.00004 -0.00021 -0.00024 1.90130 A19 1.93844 0.00000 -0.00003 -0.00008 -0.00011 1.93834 A20 1.98304 -0.00005 0.00003 -0.00020 -0.00017 1.98287 A21 1.83725 0.00008 0.00009 0.00043 0.00052 1.83778 A22 1.94069 0.00002 0.00000 -0.00015 -0.00015 1.94054 A23 1.85037 -0.00003 -0.00009 -0.00006 -0.00014 1.85022 A24 1.90605 -0.00001 -0.00001 0.00010 0.00009 1.90615 A25 1.91322 -0.00002 0.00001 -0.00013 -0.00012 1.91310 A26 1.93378 -0.00001 -0.00003 0.00002 -0.00001 1.93377 A27 1.92430 -0.00002 0.00003 -0.00023 -0.00019 1.92411 A28 1.89530 0.00002 -0.00001 0.00017 0.00016 1.89546 A29 1.89375 0.00002 -0.00001 0.00011 0.00010 1.89385 A30 1.90279 0.00001 0.00001 0.00007 0.00007 1.90286 A31 1.89170 -0.00017 -0.00013 -0.00029 -0.00042 1.89128 A32 1.77420 -0.00008 -0.00011 -0.00019 -0.00030 1.77390 A33 1.95846 0.00016 0.00015 0.00021 0.00035 1.95881 D1 -1.01828 -0.00002 0.00019 -0.00154 -0.00136 -1.01964 D2 1.12964 -0.00001 0.00016 -0.00123 -0.00107 1.12857 D3 -3.11273 0.00002 0.00026 -0.00108 -0.00082 -3.11355 D4 -3.11335 -0.00002 0.00021 -0.00169 -0.00148 -3.11482 D5 -0.96543 -0.00001 0.00018 -0.00137 -0.00119 -0.96661 D6 1.07539 0.00002 0.00029 -0.00123 -0.00094 1.07445 D7 1.06015 -0.00002 0.00028 -0.00185 -0.00157 1.05858 D8 -3.07512 -0.00001 0.00025 -0.00153 -0.00128 -3.07640 D9 -1.03430 0.00002 0.00035 -0.00139 -0.00103 -1.03533 D10 1.20113 -0.00002 0.00010 -0.00074 -0.00064 1.20049 D11 -0.82735 -0.00001 0.00015 -0.00094 -0.00079 -0.82814 D12 -2.95930 0.00001 0.00016 -0.00069 -0.00053 -2.95983 D13 -2.93214 -0.00001 0.00011 -0.00073 -0.00063 -2.93277 D14 1.32256 -0.00001 0.00016 -0.00093 -0.00077 1.32179 D15 -0.80939 0.00001 0.00017 -0.00069 -0.00052 -0.80991 D16 -0.91670 0.00000 0.00003 -0.00059 -0.00056 -0.91726 D17 -2.94518 0.00000 0.00008 -0.00079 -0.00071 -2.94589 D18 1.20605 0.00002 0.00010 -0.00055 -0.00045 1.20560 D19 1.27781 -0.00004 0.00004 -0.00175 -0.00170 1.27610 D20 -0.83918 0.00000 0.00007 -0.00126 -0.00119 -0.84037 D21 -2.87914 -0.00002 0.00015 -0.00174 -0.00159 -2.88073 D22 -0.76593 0.00000 0.00015 -0.00118 -0.00103 -0.76696 D23 -2.96934 0.00002 0.00015 -0.00076 -0.00060 -2.96994 D24 1.22913 0.00001 0.00009 -0.00105 -0.00097 1.22817 D25 1.35853 -0.00002 0.00016 -0.00137 -0.00120 1.35733 D26 -0.84488 -0.00001 0.00016 -0.00094 -0.00078 -0.84566 D27 -2.92960 -0.00002 0.00010 -0.00123 -0.00114 -2.93074 D28 -2.89834 -0.00001 0.00014 -0.00109 -0.00095 -2.89929 D29 1.18144 0.00001 0.00014 -0.00067 -0.00053 1.18091 D30 -0.90328 0.00000 0.00007 -0.00096 -0.00089 -0.90417 D31 1.15528 -0.00003 -0.00011 0.00018 0.00007 1.15535 D32 -0.93620 -0.00003 -0.00008 0.00005 -0.00004 -0.93624 D33 -3.04425 -0.00003 -0.00010 0.00010 0.00000 -3.04424 D34 -1.04695 0.00000 -0.00010 0.00058 0.00048 -1.04647 D35 -3.13843 0.00000 -0.00007 0.00044 0.00037 -3.13806 D36 1.03671 0.00000 -0.00008 0.00049 0.00041 1.03712 D37 -3.08283 0.00003 0.00001 0.00067 0.00068 -3.08215 D38 1.10887 0.00003 0.00004 0.00053 0.00058 1.10945 D39 -0.99917 0.00003 0.00003 0.00059 0.00062 -0.99856 D40 -2.87333 -0.00002 0.00016 -0.00072 -0.00056 -2.87389 D41 -0.81779 0.00000 0.00013 -0.00063 -0.00050 -0.81830 D42 1.27466 0.00000 0.00008 -0.00079 -0.00071 1.27395 D43 -1.93147 0.00003 0.00062 0.00143 0.00205 -1.92941 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003990 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-6.500270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.937492 -1.527511 -1.884331 2 6 0 2.266411 -1.099079 -0.937528 3 1 0 2.515681 -1.913747 -0.255649 4 1 0 3.163202 -0.512797 -1.132084 5 6 0 1.173826 -0.226334 -0.349713 6 1 0 0.911251 0.570403 -1.049838 7 6 0 -0.069426 -1.020654 0.023546 8 1 0 0.166161 -1.664417 0.873625 9 1 0 -0.334797 -1.677043 -0.807637 10 6 0 -1.271270 -0.167144 0.379712 11 1 0 -0.985550 0.659906 1.028082 12 6 0 -2.419390 -0.954378 0.971633 13 1 0 -2.125131 -1.358261 1.939935 14 1 0 -2.697918 -1.782810 0.319231 15 1 0 -3.283968 -0.309353 1.114685 16 8 0 1.583150 0.382131 0.874623 17 8 0 2.517962 1.411708 0.572963 18 1 0 3.334483 1.040724 0.921562 19 8 0 -1.701642 0.438068 -0.880116 20 8 0 -2.514004 1.435030 -0.694353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090035 0.000000 3 H 1.770900 1.091228 0.000000 4 H 1.760081 1.088951 1.774848 0.000000 5 C 2.152046 1.516889 2.157959 2.156799 0.000000 6 H 2.480079 2.153193 3.062015 2.500274 1.092662 7 C 2.815070 2.527043 2.749244 3.470343 1.521822 8 H 3.280653 2.830359 2.618716 3.785677 2.140100 9 H 2.518914 2.667807 2.913065 3.700909 2.142474 10 C 4.156038 3.888292 4.218449 4.697824 2.552266 11 H 4.670237 4.187230 4.531034 4.822208 2.710469 12 C 5.240939 5.061874 5.175089 5.982136 3.897077 13 H 5.581985 5.256672 5.163941 6.174024 4.172153 14 H 5.138861 5.166380 5.246832 6.170249 4.226169 15 H 6.143423 5.970087 6.171533 6.830472 4.692897 16 O 3.374036 2.438180 2.723635 2.706351 1.427156 17 O 3.874822 2.940903 3.427135 2.650894 2.311106 18 H 4.052215 3.029150 3.284077 2.580742 2.808917 19 O 4.256201 4.255767 4.868963 4.963299 2.998512 20 O 5.478003 5.416014 6.058424 6.017998 4.059433 6 7 8 9 10 6 H 0.000000 7 C 2.155306 0.000000 8 H 3.041264 1.092046 0.000000 9 H 2.581145 1.091849 1.754355 0.000000 10 C 2.711271 1.516497 2.133538 2.136955 0.000000 11 H 2.814892 2.161633 2.598609 3.042149 1.089050 12 C 4.183835 2.534876 2.683065 2.834357 1.512709 13 H 4.677403 2.830627 2.545734 3.294855 2.140591 14 H 4.520848 2.752686 2.919643 2.620183 2.156237 15 H 4.801978 3.468402 3.714524 3.776706 2.147407 16 O 2.047057 2.328765 2.489220 3.278524 2.948619 17 O 2.433679 3.593441 3.883801 4.425457 4.109550 18 H 3.159062 4.079499 4.166336 4.882623 4.792235 19 O 2.621741 2.368249 3.314322 2.519367 1.462418 20 O 3.550538 3.538605 4.387301 3.800892 2.294551 11 12 13 14 15 11 H 0.000000 12 C 2.159860 0.000000 13 H 2.490606 1.089642 0.000000 14 H 3.066192 1.090646 1.770596 0.000000 15 H 2.495934 1.088124 1.767526 1.774057 0.000000 16 O 2.588228 4.220900 4.232635 4.829386 4.921850 17 O 3.612054 5.489512 5.576706 6.121661 6.076010 18 H 4.338094 6.090156 6.049760 6.687676 6.757507 19 O 2.050175 2.425498 3.370286 2.713540 2.653606 20 O 2.429768 2.914401 3.859167 3.378709 2.628371 16 17 18 19 20 16 O 0.000000 17 O 1.422990 0.000000 18 H 1.871662 0.962215 0.000000 19 O 3.724526 4.567764 5.382545 0.000000 20 O 4.511868 5.189153 6.080416 1.299375 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 1.927056 -1.531509 -1.903546 2 6 0 2.262131 -1.103963 -0.958503 3 1 0 2.513665 -1.919291 -0.278245 4 1 0 3.158943 -0.519362 -1.157961 5 6 0 1.174564 -0.229265 -0.364320 6 1 0 0.909588 0.568162 -1.062753 7 6 0 -0.068098 -1.021283 0.015737 8 1 0 0.171030 -1.665723 0.864312 9 1 0 -0.339415 -1.676939 -0.814104 10 6 0 -1.266266 -0.165548 0.378885 11 1 0 -0.975300 0.660777 1.025844 12 6 0 -2.412551 -0.950720 0.977067 13 1 0 -2.113621 -1.355427 1.943593 14 1 0 -2.696350 -1.778442 0.326034 15 1 0 -3.275061 -0.304066 1.125151 16 8 0 1.591953 0.378085 0.857844 17 8 0 2.527038 1.405935 0.551182 18 1 0 3.344792 1.033284 0.895080 19 8 0 -1.702558 0.440825 -0.878345 20 8 0 -2.511933 1.439305 -0.687755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4772360 0.8564932 0.7882800 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 492.5372983094 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 = 492.5258737302 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000535 -0.000004 -0.000017 Ang= -0.06 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) = -497.866635585 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000005052 -0.000002634 0.000011289 2 6 0.000016984 -0.000000592 -0.000007064 3 1 -0.000005429 0.000013525 -0.000008635 4 1 -0.000023171 -0.000016117 -0.000002137 5 6 0.000021032 -0.000028597 -0.000033721 6 1 -0.000003040 -0.000004150 0.000014732 7 6 0.000011761 0.000009277 -0.000020212 8 1 -0.000006202 0.000023707 -0.000008339 9 1 0.000004280 0.000016612 0.000011372 10 6 -0.000048749 0.000046799 -0.000015546 11 1 0.000002392 -0.000010993 -0.000006365 12 6 -0.000014059 -0.000017957 0.000006500 13 1 -0.000004397 0.000010067 -0.000014997 14 1 0.000005015 0.000013781 0.000012470 15 1 0.000009358 -0.000011744 0.000001531 16 8 -0.000008350 0.000011264 0.000024947 17 8 0.000047265 -0.000023825 0.000018737 18 1 -0.000060376 0.000019678 -0.000024568 19 8 0.000043119 -0.000038491 0.000014897 20 8 0.000007512 -0.000009611 0.000025109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060376 RMS 0.000020569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069314 RMS 0.000015363 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.95D-07 DEPred=-6.50D-07 R= 9.15D-01 Trust test= 9.15D-01 RLast= 6.43D-03 DXMaxT set to 4.74D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00306 0.00372 0.00418 0.00473 0.00612 Eigenvalues --- 0.00654 0.01148 0.03408 0.03939 0.04212 Eigenvalues --- 0.04800 0.04965 0.05272 0.05606 0.05671 Eigenvalues --- 0.05699 0.05804 0.07608 0.07792 0.08606 Eigenvalues --- 0.12569 0.15790 0.15994 0.16000 0.16000 Eigenvalues --- 0.16020 0.16088 0.16482 0.16682 0.17156 Eigenvalues --- 0.19331 0.19823 0.22097 0.24639 0.28193 Eigenvalues --- 0.29249 0.29981 0.30898 0.31976 0.33905 Eigenvalues --- 0.33944 0.33975 0.34029 0.34075 0.34120 Eigenvalues --- 0.34255 0.34303 0.34360 0.35227 0.36321 Eigenvalues --- 0.37700 0.43101 0.53606 0.57205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.96807933D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96901 0.03561 -0.00092 -0.00370 Iteration 1 RMS(Cart)= 0.00060599 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 -0.00001 0.00000 -0.00002 -0.00002 2.05985 R2 2.06212 -0.00002 0.00001 -0.00006 -0.00005 2.06207 R3 2.05782 -0.00003 0.00001 -0.00007 -0.00006 2.05775 R4 2.86650 0.00000 0.00002 -0.00003 0.00000 2.86650 R5 2.06483 -0.00001 0.00001 -0.00006 -0.00004 2.06479 R6 2.87583 -0.00002 0.00000 -0.00006 -0.00006 2.87577 R7 2.69693 0.00001 0.00000 0.00006 0.00006 2.69699 R8 2.06367 -0.00002 0.00001 -0.00007 -0.00006 2.06361 R9 2.06329 -0.00002 0.00001 -0.00006 -0.00005 2.06324 R10 2.86576 -0.00001 0.00000 0.00002 0.00002 2.86578 R11 2.05801 -0.00001 0.00001 -0.00006 -0.00004 2.05796 R12 2.85860 0.00001 0.00002 0.00001 0.00003 2.85863 R13 2.76357 -0.00007 -0.00001 -0.00017 -0.00019 2.76338 R14 2.05912 -0.00002 0.00001 -0.00005 -0.00005 2.05908 R15 2.06102 -0.00002 0.00001 -0.00006 -0.00005 2.06097 R16 2.05626 -0.00001 0.00001 -0.00004 -0.00004 2.05622 R17 2.68906 -0.00001 -0.00003 0.00000 -0.00003 2.68903 R18 1.81832 -0.00007 0.00001 -0.00012 -0.00011 1.81821 R19 2.45546 -0.00001 -0.00003 0.00010 0.00007 2.45553 A1 1.89469 0.00000 -0.00001 -0.00002 -0.00002 1.89467 A2 1.88066 0.00000 -0.00001 -0.00004 -0.00005 1.88061 A3 1.92345 0.00001 0.00000 0.00002 0.00003 1.92347 A4 1.90230 0.00000 0.00000 0.00003 0.00002 1.90232 A5 1.93042 -0.00001 0.00001 -0.00005 -0.00004 1.93038 A6 1.93119 0.00000 0.00001 0.00005 0.00006 1.93125 A7 1.92231 0.00000 0.00000 0.00006 0.00006 1.92237 A8 1.96402 0.00000 0.00000 0.00000 0.00000 1.96402 A9 1.95105 0.00002 0.00001 0.00011 0.00012 1.95117 A10 1.91924 0.00000 0.00000 -0.00004 -0.00004 1.91919 A11 1.88361 0.00000 0.00002 -0.00009 -0.00007 1.88353 A12 1.81979 -0.00002 -0.00002 -0.00006 -0.00008 1.81971 A13 1.89904 -0.00001 0.00001 -0.00008 -0.00007 1.89897 A14 1.90247 -0.00001 -0.00001 -0.00001 -0.00002 1.90245 A15 1.99466 0.00003 0.00000 0.00013 0.00013 1.99479 A16 1.86568 0.00001 0.00000 0.00009 0.00009 1.86577 A17 1.89645 -0.00002 -0.00002 -0.00010 -0.00011 1.89634 A18 1.90130 -0.00001 0.00001 -0.00003 -0.00002 1.90129 A19 1.93834 0.00000 0.00000 -0.00004 -0.00004 1.93830 A20 1.98287 0.00000 0.00000 -0.00003 -0.00003 1.98284 A21 1.83778 -0.00002 -0.00003 -0.00006 -0.00008 1.83769 A22 1.94054 0.00000 0.00000 0.00003 0.00003 1.94057 A23 1.85022 0.00000 0.00002 0.00000 0.00001 1.85024 A24 1.90615 0.00002 0.00000 0.00010 0.00010 1.90625 A25 1.91310 0.00000 0.00000 -0.00004 -0.00004 1.91306 A26 1.93377 0.00000 0.00000 0.00000 0.00000 1.93377 A27 1.92411 0.00001 0.00001 0.00003 0.00004 1.92414 A28 1.89546 0.00000 -0.00001 0.00002 0.00001 1.89547 A29 1.89385 0.00000 0.00000 -0.00001 -0.00002 1.89383 A30 1.90286 0.00000 -0.00001 0.00001 0.00000 1.90286 A31 1.89128 -0.00001 0.00002 -0.00002 0.00000 1.89128 A32 1.77390 -0.00001 0.00002 -0.00004 -0.00002 1.77388 A33 1.95881 -0.00007 -0.00002 -0.00017 -0.00019 1.95862 D1 -1.01964 0.00000 0.00003 -0.00072 -0.00069 -1.02033 D2 1.12857 0.00000 0.00002 -0.00072 -0.00070 1.12787 D3 -3.11355 -0.00001 0.00000 -0.00072 -0.00072 -3.11427 D4 -3.11482 0.00000 0.00003 -0.00068 -0.00065 -3.11548 D5 -0.96661 0.00000 0.00002 -0.00069 -0.00066 -0.96728 D6 1.07445 -0.00001 0.00000 -0.00068 -0.00068 1.07377 D7 1.05858 0.00000 0.00003 -0.00072 -0.00069 1.05789 D8 -3.07640 0.00000 0.00002 -0.00072 -0.00070 -3.07710 D9 -1.03533 -0.00001 0.00000 -0.00072 -0.00072 -1.03606 D10 1.20049 0.00000 0.00000 -0.00045 -0.00046 1.20004 D11 -0.82814 0.00000 0.00000 -0.00051 -0.00051 -0.82865 D12 -2.95983 0.00000 -0.00001 -0.00055 -0.00056 -2.96039 D13 -2.93277 0.00001 0.00000 -0.00040 -0.00040 -2.93317 D14 1.32179 0.00001 0.00000 -0.00046 -0.00046 1.32133 D15 -0.80991 0.00000 -0.00001 -0.00050 -0.00051 -0.81042 D16 -0.91726 -0.00001 0.00000 -0.00055 -0.00055 -0.91781 D17 -2.94589 -0.00001 0.00000 -0.00061 -0.00060 -2.94650 D18 1.20560 -0.00001 -0.00001 -0.00065 -0.00066 1.20494 D19 1.27610 0.00001 0.00005 0.00004 0.00009 1.27619 D20 -0.84037 -0.00001 0.00003 -0.00004 -0.00002 -0.84038 D21 -2.88073 0.00001 0.00004 0.00007 0.00010 -2.88063 D22 -0.76696 0.00000 0.00001 -0.00042 -0.00041 -0.76737 D23 -2.96994 0.00000 0.00000 -0.00040 -0.00040 -2.97034 D24 1.22817 -0.00001 0.00001 -0.00047 -0.00046 1.22771 D25 1.35733 0.00000 0.00002 -0.00051 -0.00050 1.35683 D26 -0.84566 0.00000 0.00001 -0.00049 -0.00049 -0.84615 D27 -2.93074 -0.00001 0.00002 -0.00056 -0.00054 -2.93128 D28 -2.89929 0.00000 0.00001 -0.00047 -0.00046 -2.89975 D29 1.18091 0.00000 0.00000 -0.00045 -0.00045 1.18046 D30 -0.90417 -0.00001 0.00001 -0.00052 -0.00051 -0.90468 D31 1.15535 0.00001 0.00001 0.00011 0.00012 1.15548 D32 -0.93624 0.00001 0.00001 0.00012 0.00013 -0.93611 D33 -3.04424 0.00000 0.00001 0.00009 0.00010 -3.04415 D34 -1.04647 0.00000 0.00000 0.00017 0.00017 -1.04630 D35 -3.13806 0.00000 0.00000 0.00018 0.00018 -3.13788 D36 1.03712 0.00000 0.00000 0.00015 0.00015 1.03727 D37 -3.08215 -0.00001 -0.00002 0.00009 0.00007 -3.08207 D38 1.10945 -0.00001 -0.00002 0.00010 0.00008 1.10952 D39 -0.99856 -0.00001 -0.00002 0.00007 0.00005 -0.99851 D40 -2.87389 0.00000 0.00000 0.00007 0.00006 -2.87383 D41 -0.81830 0.00000 -0.00001 -0.00001 -0.00001 -0.81831 D42 1.27395 0.00000 0.00001 0.00008 0.00009 1.27404 D43 -1.92941 0.00000 0.00020 0.00035 0.00054 -1.92887 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002147 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-4.982589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.937505 -1.528647 -1.883630 2 6 0 2.266517 -1.099337 -0.937269 3 1 0 2.516118 -1.913363 -0.254786 4 1 0 3.163099 -0.513040 -1.132552 5 6 0 1.173845 -0.226405 -0.349901 6 1 0 0.911328 0.570109 -1.050266 7 6 0 -0.069438 -1.020591 0.023418 8 1 0 0.166215 -1.664377 0.873420 9 1 0 -0.334962 -1.676843 -0.807786 10 6 0 -1.271228 -0.167122 0.379909 11 1 0 -0.985438 0.659540 1.028704 12 6 0 -2.419471 -0.954566 0.971351 13 1 0 -2.125333 -1.358831 1.939501 14 1 0 -2.697928 -1.782705 0.318590 15 1 0 -3.284044 -0.309607 1.114580 16 8 0 1.582828 0.382520 0.874356 17 8 0 2.517563 1.412108 0.572574 18 1 0 3.334092 1.041130 0.921004 19 8 0 -1.701267 0.438723 -0.879614 20 8 0 -2.513477 1.435746 -0.693254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.770856 1.091202 0.000000 4 H 1.760016 1.088917 1.774813 0.000000 5 C 2.152054 1.516886 2.157909 2.156812 0.000000 6 H 2.480386 2.153220 3.061988 2.500091 1.092640 7 C 2.814742 2.527015 2.749461 3.470327 1.521792 8 H 3.279820 2.830041 2.618566 3.785606 2.139999 9 H 2.518633 2.667952 2.913830 3.700857 2.142411 10 C 4.156120 3.888396 4.218552 4.697920 2.552355 11 H 4.670487 4.187351 4.530791 4.822482 2.710711 12 C 5.240585 5.061845 5.175205 5.982177 3.897159 13 H 5.581382 5.256566 5.163861 6.174171 4.172328 14 H 5.138245 5.166225 5.247104 6.170048 4.226059 15 H 6.143281 5.970132 6.171634 6.830566 4.693015 16 O 3.374143 2.438302 2.723430 2.706837 1.427186 17 O 3.875236 2.941090 3.426848 2.651485 2.311118 18 H 4.052182 3.028943 3.283381 2.581042 2.808649 19 O 4.256672 4.255850 4.869194 4.963052 2.998209 20 O 5.478674 5.416136 6.058515 6.017829 4.059185 6 7 8 9 10 6 H 0.000000 7 C 2.155232 0.000000 8 H 3.041166 1.092015 0.000000 9 H 2.580858 1.091819 1.754363 0.000000 10 C 2.711542 1.516507 2.133440 2.136930 0.000000 11 H 2.815641 2.161595 2.598270 3.042120 1.089027 12 C 4.183992 2.534875 2.683132 2.834112 1.512724 13 H 4.677694 2.830633 2.545796 3.294562 2.140559 14 H 4.520645 2.752618 2.919787 2.619835 2.156233 15 H 4.802249 3.468404 3.714545 3.776494 2.147433 16 O 2.047015 2.328690 2.489293 3.278490 2.948257 17 O 2.433632 3.593351 3.883826 4.425372 4.109261 18 H 3.158726 4.079260 4.166230 4.882422 4.791829 19 O 2.621457 2.368107 3.314159 2.519438 1.462320 20 O 3.550503 3.538437 4.387024 3.800955 2.294351 11 12 13 14 15 11 H 0.000000 12 C 2.159879 0.000000 13 H 2.490528 1.089616 0.000000 14 H 3.066176 1.090618 1.770561 0.000000 15 H 2.496038 1.088105 1.767478 1.774021 0.000000 16 O 2.587771 4.220854 4.232883 4.829280 4.921706 17 O 3.611846 5.489488 5.577013 6.121494 6.075913 18 H 4.337690 6.090060 6.049997 6.687466 6.757342 19 O 2.050084 2.425518 3.370228 2.713626 2.653674 20 O 2.429513 2.914333 3.858979 3.378798 2.628363 16 17 18 19 20 16 O 0.000000 17 O 1.422973 0.000000 18 H 1.871595 0.962158 0.000000 19 O 3.723553 4.566712 5.381446 0.000000 20 O 4.510698 5.187894 6.079113 1.299412 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 1.927469 -1.533226 -1.902175 2 6 0 2.262441 -1.104545 -0.957622 3 1 0 2.514220 -1.919045 -0.276506 4 1 0 3.159052 -0.519939 -1.157789 5 6 0 1.174636 -0.229556 -0.364312 6 1 0 0.909811 0.567458 -1.063239 7 6 0 -0.068091 -1.021396 0.015778 8 1 0 0.170974 -1.665631 0.864486 9 1 0 -0.339379 -1.677140 -0.813965 10 6 0 -1.266308 -0.165663 0.378809 11 1 0 -0.975429 0.660454 1.026033 12 6 0 -2.412797 -0.950942 0.976499 13 1 0 -2.114151 -1.355768 1.943034 14 1 0 -2.696368 -1.778549 0.325269 15 1 0 -3.275357 -0.304353 1.124435 16 8 0 1.591432 0.378588 0.857696 17 8 0 2.526450 1.406412 0.550823 18 1 0 3.344163 1.033891 0.894800 19 8 0 -1.702059 0.441001 -0.878355 20 8 0 -2.511358 1.439555 -0.687576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4770484 0.8567335 0.7883225 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 492.5510089053 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 = 492.5395841081 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000060 -0.000006 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866635640 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 -0.000001678 -0.000001844 0.000005498 2 6 0.000003632 0.000006395 0.000000166 3 1 -0.000000478 -0.000000357 0.000000915 4 1 -0.000003559 -0.000001788 0.000001044 5 6 -0.000003756 -0.000001172 -0.000010984 6 1 0.000000289 0.000002422 0.000000696 7 6 0.000003084 -0.000002256 0.000000703 8 1 -0.000003232 -0.000000444 0.000003061 9 1 0.000000866 0.000000320 0.000001107 10 6 -0.000010777 0.000017663 -0.000022214 11 1 0.000001990 -0.000001956 0.000003378 12 6 0.000002703 -0.000004511 -0.000001365 13 1 -0.000000467 0.000001456 -0.000000530 14 1 0.000000169 0.000000366 0.000001995 15 1 0.000002051 -0.000000989 0.000001297 16 8 0.000003582 -0.000003824 0.000001208 17 8 0.000008520 -0.000003483 -0.000000493 18 1 -0.000007886 0.000003326 -0.000003718 19 8 -0.000008138 0.000007464 0.000023253 20 8 0.000013085 -0.000016789 -0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023253 RMS 0.000006601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021605 RMS 0.000004058 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= -5.52D-08 DEPred=-4.98D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.08D-03 DXMaxT set to 4.74D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00280 0.00348 0.00417 0.00474 0.00612 Eigenvalues --- 0.00657 0.01155 0.03416 0.03928 0.04196 Eigenvalues --- 0.04827 0.04967 0.05319 0.05604 0.05668 Eigenvalues --- 0.05695 0.05801 0.07644 0.07873 0.08602 Eigenvalues --- 0.12603 0.15818 0.15983 0.16000 0.16001 Eigenvalues --- 0.16028 0.16088 0.16506 0.16667 0.17398 Eigenvalues --- 0.19209 0.19802 0.21972 0.24905 0.28551 Eigenvalues --- 0.29338 0.29956 0.31318 0.31624 0.33839 Eigenvalues --- 0.33970 0.33999 0.34052 0.34088 0.34132 Eigenvalues --- 0.34251 0.34294 0.34369 0.35396 0.35755 Eigenvalues --- 0.38273 0.43290 0.52593 0.58381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10659 -0.10115 -0.00674 0.00081 0.00050 Iteration 1 RMS(Cart)= 0.00021013 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 0.00000 0.00000 -0.00001 -0.00001 2.05984 R2 2.06207 0.00000 -0.00001 0.00000 0.00000 2.06207 R3 2.05775 0.00000 -0.00001 -0.00001 -0.00002 2.05774 R4 2.86650 -0.00001 0.00000 -0.00002 -0.00002 2.86648 R5 2.06479 0.00000 -0.00001 0.00001 0.00000 2.06479 R6 2.87577 0.00000 -0.00001 0.00001 0.00000 2.87577 R7 2.69699 0.00000 0.00001 0.00000 0.00000 2.69699 R8 2.06361 0.00000 -0.00001 0.00001 0.00000 2.06361 R9 2.06324 0.00000 -0.00001 0.00000 -0.00001 2.06323 R10 2.86578 0.00000 0.00000 0.00001 0.00001 2.86579 R11 2.05796 0.00000 -0.00001 0.00001 0.00000 2.05796 R12 2.85863 0.00000 0.00000 0.00000 0.00000 2.85864 R13 2.76338 -0.00002 -0.00002 -0.00007 -0.00009 2.76330 R14 2.05908 0.00000 -0.00001 0.00000 -0.00001 2.05907 R15 2.06097 0.00000 -0.00001 0.00000 -0.00001 2.06096 R16 2.05622 0.00000 0.00000 0.00000 -0.00001 2.05621 R17 2.68903 0.00000 0.00000 -0.00001 -0.00001 2.68902 R18 1.81821 -0.00001 -0.00001 -0.00001 -0.00002 1.81819 R19 2.45553 -0.00002 0.00001 -0.00003 -0.00002 2.45551 A1 1.89467 0.00000 0.00000 -0.00001 -0.00002 1.89465 A2 1.88061 0.00000 0.00000 0.00002 0.00002 1.88063 A3 1.92347 0.00000 0.00000 -0.00001 -0.00001 1.92347 A4 1.90232 0.00000 0.00000 0.00000 0.00001 1.90233 A5 1.93038 0.00000 -0.00001 -0.00001 -0.00002 1.93036 A6 1.93125 0.00000 0.00000 0.00001 0.00002 1.93127 A7 1.92237 0.00000 0.00001 0.00003 0.00004 1.92241 A8 1.96402 0.00000 0.00000 -0.00002 -0.00002 1.96400 A9 1.95117 -0.00001 0.00001 -0.00007 -0.00006 1.95112 A10 1.91919 0.00000 0.00000 0.00004 0.00003 1.91923 A11 1.88353 0.00000 -0.00001 0.00001 0.00000 1.88353 A12 1.81971 0.00001 -0.00001 0.00002 0.00001 1.81972 A13 1.89897 0.00000 -0.00001 0.00003 0.00002 1.89899 A14 1.90245 0.00000 0.00000 -0.00002 -0.00003 1.90242 A15 1.99479 0.00001 0.00001 0.00004 0.00005 1.99484 A16 1.86577 0.00000 0.00001 0.00000 0.00001 1.86577 A17 1.89634 -0.00001 -0.00001 -0.00004 -0.00005 1.89629 A18 1.90129 0.00000 0.00000 -0.00001 -0.00001 1.90128 A19 1.93830 0.00000 -0.00001 -0.00001 -0.00001 1.93828 A20 1.98284 -0.00001 0.00000 -0.00007 -0.00007 1.98277 A21 1.83769 0.00000 0.00000 0.00002 0.00002 1.83771 A22 1.94057 0.00000 0.00000 0.00000 0.00000 1.94058 A23 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A24 1.90625 0.00000 0.00001 0.00002 0.00003 1.90628 A25 1.91306 0.00000 0.00000 0.00000 -0.00001 1.91305 A26 1.93377 0.00000 0.00000 0.00001 0.00001 1.93378 A27 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A28 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A29 1.89383 0.00000 0.00000 -0.00001 -0.00001 1.89382 A30 1.90286 0.00000 0.00000 0.00000 0.00001 1.90287 A31 1.89128 -0.00001 0.00000 -0.00001 -0.00002 1.89127 A32 1.77388 0.00000 -0.00001 0.00001 0.00000 1.77388 A33 1.95862 0.00000 -0.00002 0.00003 0.00001 1.95863 D1 -1.02033 0.00000 -0.00008 -0.00025 -0.00033 -1.02066 D2 1.12787 0.00000 -0.00008 -0.00020 -0.00028 1.12759 D3 -3.11427 0.00000 -0.00008 -0.00024 -0.00031 -3.11459 D4 -3.11548 0.00000 -0.00007 -0.00022 -0.00029 -3.11577 D5 -0.96728 0.00000 -0.00007 -0.00017 -0.00024 -0.96752 D6 1.07377 0.00000 -0.00007 -0.00021 -0.00028 1.07349 D7 1.05789 0.00000 -0.00008 -0.00023 -0.00030 1.05759 D8 -3.07710 0.00000 -0.00008 -0.00017 -0.00025 -3.07735 D9 -1.03606 0.00000 -0.00007 -0.00021 -0.00029 -1.03634 D10 1.20004 0.00000 -0.00005 -0.00008 -0.00012 1.19991 D11 -0.82865 0.00000 -0.00005 -0.00008 -0.00013 -0.82878 D12 -2.96039 0.00000 -0.00006 -0.00007 -0.00013 -2.96053 D13 -2.93317 0.00000 -0.00004 -0.00003 -0.00007 -2.93324 D14 1.32133 0.00000 -0.00005 -0.00003 -0.00007 1.32126 D15 -0.81042 0.00000 -0.00005 -0.00002 -0.00008 -0.81049 D16 -0.91781 0.00000 -0.00006 0.00001 -0.00005 -0.91786 D17 -2.94650 0.00000 -0.00007 0.00001 -0.00006 -2.94655 D18 1.20494 0.00000 -0.00007 0.00001 -0.00006 1.20488 D19 1.27619 0.00000 0.00000 -0.00010 -0.00010 1.27609 D20 -0.84038 0.00000 -0.00001 -0.00010 -0.00010 -0.84049 D21 -2.88063 0.00000 0.00001 -0.00015 -0.00014 -2.88078 D22 -0.76737 0.00000 -0.00004 -0.00021 -0.00026 -0.76762 D23 -2.97034 0.00000 -0.00004 -0.00015 -0.00019 -2.97053 D24 1.22771 0.00000 -0.00005 -0.00014 -0.00019 1.22752 D25 1.35683 0.00000 -0.00006 -0.00017 -0.00023 1.35660 D26 -0.84615 0.00000 -0.00005 -0.00011 -0.00016 -0.84631 D27 -2.93128 0.00000 -0.00006 -0.00010 -0.00016 -2.93144 D28 -2.89975 0.00000 -0.00005 -0.00020 -0.00025 -2.90000 D29 1.18046 0.00000 -0.00005 -0.00014 -0.00018 1.18027 D30 -0.90468 0.00000 -0.00006 -0.00013 -0.00019 -0.90486 D31 1.15548 0.00000 0.00001 -0.00002 -0.00001 1.15547 D32 -0.93611 0.00000 0.00001 -0.00002 -0.00001 -0.93612 D33 -3.04415 0.00000 0.00001 -0.00004 -0.00003 -3.04417 D34 -1.04630 0.00000 0.00002 0.00005 0.00006 -1.04623 D35 -3.13788 0.00000 0.00002 0.00005 0.00006 -3.13782 D36 1.03727 0.00000 0.00002 0.00003 0.00005 1.03732 D37 -3.08207 0.00000 0.00001 -0.00003 -0.00002 -3.08209 D38 1.10952 0.00000 0.00001 -0.00003 -0.00002 1.10951 D39 -0.99851 0.00000 0.00001 -0.00004 -0.00003 -0.99854 D40 -2.87383 0.00000 0.00001 -0.00007 -0.00007 -2.87389 D41 -0.81831 0.00000 0.00000 -0.00005 -0.00005 -0.81836 D42 1.27404 0.00000 0.00001 -0.00001 0.00000 1.27404 D43 -1.92887 0.00000 0.00005 -0.00004 0.00001 -1.92886 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-5.161584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0918 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5165 -DE/DX = 0.0 ! ! R11 R(10,11) 1.089 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4623 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.423 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.7511 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.207 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.995 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6027 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6525 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1438 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.5302 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.794 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9617 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9186 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.2617 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8028 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0024 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2929 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9006 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6521 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9357 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0561 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.6084 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.2922 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1867 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0108 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2201 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.6102 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.7971 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2452 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6026 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5087 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0261 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3626 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6356 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2209 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.4605 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.6222 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4346 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.5036 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.4209 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.5223 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.6124 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.3048 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.3616 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 68.7571 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -47.4779 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -169.6181 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.0583 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 75.7066 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -46.4335 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -52.5868 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -168.8218 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 69.0381 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.1204 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -48.1505 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.048 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -43.967 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -170.1882 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 70.3425 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 77.7406 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -48.4805 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -167.9498 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -166.1436 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 67.6352 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -51.8341 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 66.2039 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -53.6352 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -174.4167 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.9484 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.7875 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.4311 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -176.5899 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.571 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.2104 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -164.658 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.8857 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 72.997 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.5161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.937505 -1.528647 -1.883630 2 6 0 2.266517 -1.099337 -0.937269 3 1 0 2.516118 -1.913363 -0.254786 4 1 0 3.163099 -0.513040 -1.132552 5 6 0 1.173845 -0.226405 -0.349901 6 1 0 0.911328 0.570109 -1.050266 7 6 0 -0.069438 -1.020591 0.023418 8 1 0 0.166215 -1.664377 0.873420 9 1 0 -0.334962 -1.676843 -0.807786 10 6 0 -1.271228 -0.167122 0.379909 11 1 0 -0.985438 0.659540 1.028704 12 6 0 -2.419471 -0.954566 0.971351 13 1 0 -2.125333 -1.358831 1.939501 14 1 0 -2.697928 -1.782705 0.318590 15 1 0 -3.284044 -0.309607 1.114580 16 8 0 1.582828 0.382520 0.874356 17 8 0 2.517563 1.412108 0.572574 18 1 0 3.334092 1.041130 0.921004 19 8 0 -1.701267 0.438723 -0.879614 20 8 0 -2.513477 1.435746 -0.693254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.770856 1.091202 0.000000 4 H 1.760016 1.088917 1.774813 0.000000 5 C 2.152054 1.516886 2.157909 2.156812 0.000000 6 H 2.480386 2.153220 3.061988 2.500091 1.092640 7 C 2.814742 2.527015 2.749461 3.470327 1.521792 8 H 3.279820 2.830041 2.618566 3.785606 2.139999 9 H 2.518633 2.667952 2.913830 3.700857 2.142411 10 C 4.156120 3.888396 4.218552 4.697920 2.552355 11 H 4.670487 4.187351 4.530791 4.822482 2.710711 12 C 5.240585 5.061845 5.175205 5.982177 3.897159 13 H 5.581382 5.256566 5.163861 6.174171 4.172328 14 H 5.138245 5.166225 5.247104 6.170048 4.226059 15 H 6.143281 5.970132 6.171634 6.830566 4.693015 16 O 3.374143 2.438302 2.723430 2.706837 1.427186 17 O 3.875236 2.941090 3.426848 2.651485 2.311118 18 H 4.052182 3.028943 3.283381 2.581042 2.808649 19 O 4.256672 4.255850 4.869194 4.963052 2.998209 20 O 5.478674 5.416136 6.058515 6.017829 4.059185 6 7 8 9 10 6 H 0.000000 7 C 2.155232 0.000000 8 H 3.041166 1.092015 0.000000 9 H 2.580858 1.091819 1.754363 0.000000 10 C 2.711542 1.516507 2.133440 2.136930 0.000000 11 H 2.815641 2.161595 2.598270 3.042120 1.089027 12 C 4.183992 2.534875 2.683132 2.834112 1.512724 13 H 4.677694 2.830633 2.545796 3.294562 2.140559 14 H 4.520645 2.752618 2.919787 2.619835 2.156233 15 H 4.802249 3.468404 3.714545 3.776494 2.147433 16 O 2.047015 2.328690 2.489293 3.278490 2.948257 17 O 2.433632 3.593351 3.883826 4.425372 4.109261 18 H 3.158726 4.079260 4.166230 4.882422 4.791829 19 O 2.621457 2.368107 3.314159 2.519438 1.462320 20 O 3.550503 3.538437 4.387024 3.800955 2.294351 11 12 13 14 15 11 H 0.000000 12 C 2.159879 0.000000 13 H 2.490528 1.089616 0.000000 14 H 3.066176 1.090618 1.770561 0.000000 15 H 2.496038 1.088105 1.767478 1.774021 0.000000 16 O 2.587771 4.220854 4.232883 4.829280 4.921706 17 O 3.611846 5.489488 5.577013 6.121494 6.075913 18 H 4.337690 6.090060 6.049997 6.687466 6.757342 19 O 2.050084 2.425518 3.370228 2.713626 2.653674 20 O 2.429513 2.914333 3.858979 3.378798 2.628363 16 17 18 19 20 16 O 0.000000 17 O 1.422973 0.000000 18 H 1.871595 0.962158 0.000000 19 O 3.723553 4.566712 5.381446 0.000000 20 O 4.510698 5.187894 6.079113 1.299412 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 1.927469 -1.533226 -1.902175 2 6 0 2.262441 -1.104545 -0.957622 3 1 0 2.514220 -1.919045 -0.276506 4 1 0 3.159052 -0.519939 -1.157789 5 6 0 1.174636 -0.229556 -0.364312 6 1 0 0.909811 0.567458 -1.063239 7 6 0 -0.068091 -1.021396 0.015778 8 1 0 0.170974 -1.665631 0.864486 9 1 0 -0.339379 -1.677140 -0.813965 10 6 0 -1.266308 -0.165663 0.378809 11 1 0 -0.975429 0.660454 1.026033 12 6 0 -2.412797 -0.950942 0.976499 13 1 0 -2.114151 -1.355768 1.943034 14 1 0 -2.696368 -1.778549 0.325269 15 1 0 -3.275357 -0.304353 1.124435 16 8 0 1.591432 0.378588 0.857696 17 8 0 2.526450 1.406412 0.550823 18 1 0 3.344163 1.033891 0.894800 19 8 0 -1.702059 0.441001 -0.878355 20 8 0 -2.511358 1.439555 -0.687576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4770484 0.8567335 0.7883225 ********************************************************************** 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 -- -19.36920 -19.31848 -19.31825 -19.31584 -10.35551 Alpha occ. eigenvalues -- -10.35040 -10.30509 -10.28938 -10.28631 -1.30460 Alpha occ. eigenvalues -- -1.24280 -1.03058 -0.99030 -0.88622 -0.85754 Alpha occ. eigenvalues -- -0.80555 -0.71277 -0.69434 -0.64796 -0.62267 Alpha occ. eigenvalues -- -0.59583 -0.58967 -0.56227 -0.56209 -0.53364 Alpha occ. eigenvalues -- -0.50827 -0.49725 -0.49456 -0.48602 -0.47643 Alpha occ. eigenvalues -- -0.46142 -0.44066 -0.42775 -0.39897 -0.36464 Alpha occ. eigenvalues -- -0.36426 -0.35639 Alpha virt. eigenvalues -- 0.02658 0.03253 0.03768 0.04301 0.05139 Alpha virt. eigenvalues -- 0.05554 0.05731 0.06689 0.07459 0.08006 Alpha virt. eigenvalues -- 0.08071 0.09066 0.10162 0.10673 0.11409 Alpha virt. eigenvalues -- 0.11616 0.11966 0.12656 0.12755 0.13466 Alpha virt. eigenvalues -- 0.13599 0.13742 0.14507 0.15192 0.15217 Alpha virt. eigenvalues -- 0.15790 0.16270 0.16442 0.16933 0.18221 Alpha virt. eigenvalues -- 0.18688 0.18904 0.19721 0.19954 0.20113 Alpha virt. eigenvalues -- 0.20620 0.21258 0.21713 0.22025 0.22823 Alpha virt. eigenvalues -- 0.23675 0.23934 0.24252 0.25054 0.25450 Alpha virt. eigenvalues -- 0.25962 0.26265 0.26572 0.27462 0.27875 Alpha virt. eigenvalues -- 0.28598 0.28829 0.29123 0.29841 0.29904 Alpha virt. eigenvalues -- 0.30786 0.32335 0.32717 0.33022 0.33549 Alpha virt. eigenvalues -- 0.33850 0.34192 0.34270 0.34678 0.35942 Alpha virt. eigenvalues -- 0.36105 0.36287 0.36833 0.37863 0.38121 Alpha virt. eigenvalues -- 0.38226 0.38572 0.39398 0.39547 0.40190 Alpha virt. eigenvalues -- 0.40563 0.40927 0.41095 0.41465 0.42321 Alpha virt. eigenvalues -- 0.43151 0.43286 0.44090 0.44544 0.44731 Alpha virt. eigenvalues -- 0.45212 0.45497 0.45679 0.46343 0.46579 Alpha virt. eigenvalues -- 0.47053 0.47791 0.47979 0.48561 0.48683 Alpha virt. eigenvalues -- 0.49906 0.50447 0.50526 0.51113 0.51943 Alpha virt. eigenvalues -- 0.52576 0.53182 0.53722 0.53867 0.55819 Alpha virt. eigenvalues -- 0.56175 0.56843 0.57241 0.57652 0.58187 Alpha virt. eigenvalues -- 0.58860 0.59407 0.59590 0.60785 0.61564 Alpha virt. eigenvalues -- 0.62527 0.63324 0.63563 0.64053 0.64629 Alpha virt. eigenvalues -- 0.65075 0.66938 0.67513 0.68820 0.70201 Alpha virt. eigenvalues -- 0.70658 0.71091 0.72113 0.72505 0.73394 Alpha virt. eigenvalues -- 0.74104 0.74787 0.74984 0.75365 0.75922 Alpha virt. eigenvalues -- 0.76432 0.77195 0.77560 0.78738 0.79315 Alpha virt. eigenvalues -- 0.79460 0.80110 0.80737 0.81565 0.81910 Alpha virt. eigenvalues -- 0.82925 0.83584 0.84070 0.84706 0.85950 Alpha virt. eigenvalues -- 0.86664 0.87309 0.87650 0.88332 0.88549 Alpha virt. eigenvalues -- 0.89089 0.89324 0.90452 0.91096 0.91636 Alpha virt. eigenvalues -- 0.92101 0.92300 0.93420 0.94801 0.95261 Alpha virt. eigenvalues -- 0.95643 0.96139 0.96472 0.96630 0.98274 Alpha virt. eigenvalues -- 0.98444 0.99484 0.99801 1.00335 1.00972 Alpha virt. eigenvalues -- 1.01226 1.01928 1.02123 1.02670 1.03410 Alpha virt. eigenvalues -- 1.04143 1.04973 1.05535 1.06372 1.06722 Alpha virt. eigenvalues -- 1.07466 1.07716 1.08484 1.08782 1.09812 Alpha virt. eigenvalues -- 1.10600 1.11248 1.12102 1.12497 1.13372 Alpha virt. eigenvalues -- 1.14309 1.15068 1.15550 1.16865 1.16936 Alpha virt. eigenvalues -- 1.17632 1.18762 1.19559 1.19606 1.20594 Alpha virt. eigenvalues -- 1.20972 1.21643 1.23332 1.25071 1.25507 Alpha virt. eigenvalues -- 1.26489 1.27092 1.28003 1.28461 1.29534 Alpha virt. eigenvalues -- 1.30149 1.31268 1.31949 1.32879 1.33257 Alpha virt. eigenvalues -- 1.33877 1.34865 1.35484 1.36970 1.37785 Alpha virt. eigenvalues -- 1.38692 1.39304 1.39873 1.41317 1.41705 Alpha virt. eigenvalues -- 1.41884 1.42711 1.43453 1.44362 1.45153 Alpha virt. eigenvalues -- 1.45893 1.47564 1.48038 1.48627 1.49308 Alpha virt. eigenvalues -- 1.49640 1.50225 1.50998 1.52028 1.52764 Alpha virt. eigenvalues -- 1.53079 1.54529 1.55004 1.55499 1.56434 Alpha virt. eigenvalues -- 1.57154 1.57765 1.58476 1.59452 1.59898 Alpha virt. eigenvalues -- 1.60517 1.61489 1.62059 1.62491 1.63587 Alpha virt. eigenvalues -- 1.63995 1.65504 1.66093 1.67200 1.68280 Alpha virt. eigenvalues -- 1.68712 1.69228 1.69409 1.70201 1.71194 Alpha virt. eigenvalues -- 1.71843 1.74550 1.74717 1.75540 1.76033 Alpha virt. eigenvalues -- 1.76862 1.77415 1.78233 1.78726 1.80091 Alpha virt. eigenvalues -- 1.81222 1.81702 1.83224 1.84230 1.84429 Alpha virt. eigenvalues -- 1.85878 1.86070 1.87199 1.87914 1.88568 Alpha virt. eigenvalues -- 1.90225 1.90960 1.92626 1.93388 1.93816 Alpha virt. eigenvalues -- 1.94802 1.96623 1.97301 1.98725 1.99735 Alpha virt. eigenvalues -- 2.00399 2.02812 2.03524 2.03666 2.04843 Alpha virt. eigenvalues -- 2.06133 2.06552 2.07847 2.09316 2.10034 Alpha virt. eigenvalues -- 2.10192 2.10583 2.11703 2.12654 2.13266 Alpha virt. eigenvalues -- 2.14031 2.15338 2.15594 2.17669 2.18191 Alpha virt. eigenvalues -- 2.19656 2.20539 2.21208 2.21450 2.23123 Alpha virt. eigenvalues -- 2.24288 2.24937 2.26084 2.27691 2.28207 Alpha virt. eigenvalues -- 2.30000 2.32625 2.33406 2.34919 2.36707 Alpha virt. eigenvalues -- 2.37217 2.37503 2.39599 2.42128 2.42605 Alpha virt. eigenvalues -- 2.43491 2.44292 2.45515 2.47753 2.48363 Alpha virt. eigenvalues -- 2.49077 2.51080 2.51515 2.54093 2.55713 Alpha virt. eigenvalues -- 2.56512 2.57099 2.59866 2.60376 2.63745 Alpha virt. eigenvalues -- 2.65346 2.66884 2.68599 2.69499 2.71120 Alpha virt. eigenvalues -- 2.72294 2.74101 2.74643 2.77310 2.80102 Alpha virt. eigenvalues -- 2.80900 2.81744 2.82912 2.86058 2.86821 Alpha virt. eigenvalues -- 2.88548 2.91389 2.93281 2.94199 2.98426 Alpha virt. eigenvalues -- 3.01108 3.02502 3.03426 3.04453 3.05349 Alpha virt. eigenvalues -- 3.10519 3.13442 3.16016 3.16417 3.18345 Alpha virt. eigenvalues -- 3.20205 3.22513 3.24393 3.26236 3.26961 Alpha virt. eigenvalues -- 3.29525 3.29989 3.30951 3.32320 3.32780 Alpha virt. eigenvalues -- 3.35382 3.38149 3.39645 3.39674 3.42789 Alpha virt. eigenvalues -- 3.44918 3.45084 3.45926 3.47053 3.47653 Alpha virt. eigenvalues -- 3.48298 3.50382 3.50927 3.53187 3.53708 Alpha virt. eigenvalues -- 3.55388 3.56857 3.57591 3.58421 3.59184 Alpha virt. eigenvalues -- 3.59511 3.61341 3.62562 3.62996 3.64369 Alpha virt. eigenvalues -- 3.66774 3.68475 3.69281 3.71810 3.72835 Alpha virt. eigenvalues -- 3.74230 3.75041 3.75286 3.77664 3.79633 Alpha virt. eigenvalues -- 3.80697 3.81713 3.82987 3.84928 3.87371 Alpha virt. eigenvalues -- 3.90568 3.91031 3.91352 3.92287 3.94155 Alpha virt. eigenvalues -- 3.94518 3.94906 3.98767 4.00066 4.00756 Alpha virt. eigenvalues -- 4.01899 4.02824 4.04201 4.06247 4.07145 Alpha virt. eigenvalues -- 4.08462 4.10049 4.10191 4.11429 4.12768 Alpha virt. eigenvalues -- 4.13252 4.14459 4.15323 4.17827 4.19093 Alpha virt. eigenvalues -- 4.19222 4.21037 4.23289 4.24802 4.27681 Alpha virt. eigenvalues -- 4.28157 4.29996 4.31561 4.32770 4.33832 Alpha virt. eigenvalues -- 4.35428 4.36303 4.37064 4.38854 4.42745 Alpha virt. eigenvalues -- 4.43921 4.45360 4.45739 4.47105 4.48476 Alpha virt. eigenvalues -- 4.50054 4.52093 4.52671 4.54535 4.54780 Alpha virt. eigenvalues -- 4.56438 4.58339 4.60371 4.60730 4.62275 Alpha virt. eigenvalues -- 4.63026 4.63903 4.65431 4.67293 4.67379 Alpha virt. eigenvalues -- 4.71936 4.72565 4.74411 4.75915 4.79369 Alpha virt. eigenvalues -- 4.80465 4.82529 4.84204 4.89059 4.90194 Alpha virt. eigenvalues -- 4.91679 4.93056 4.93602 4.95699 4.96559 Alpha virt. eigenvalues -- 4.99221 4.99944 5.02018 5.02965 5.04642 Alpha virt. eigenvalues -- 5.04974 5.06703 5.09107 5.11148 5.12327 Alpha virt. eigenvalues -- 5.14063 5.14956 5.16842 5.18205 5.19536 Alpha virt. eigenvalues -- 5.20472 5.22260 5.22642 5.23717 5.23784 Alpha virt. eigenvalues -- 5.27694 5.30317 5.31722 5.34412 5.35781 Alpha virt. eigenvalues -- 5.39259 5.40519 5.44440 5.45649 5.47699 Alpha virt. eigenvalues -- 5.48410 5.52462 5.53292 5.56518 5.60128 Alpha virt. eigenvalues -- 5.62050 5.64449 5.66020 5.67887 5.74044 Alpha virt. eigenvalues -- 5.78177 5.80182 5.83064 5.84550 5.87505 Alpha virt. eigenvalues -- 5.89166 5.91609 5.92675 5.94409 5.96020 Alpha virt. eigenvalues -- 5.97533 6.00236 6.05501 6.07220 6.13879 Alpha virt. eigenvalues -- 6.18542 6.21286 6.23273 6.23850 6.25580 Alpha virt. eigenvalues -- 6.29734 6.31783 6.34620 6.36954 6.41580 Alpha virt. eigenvalues -- 6.44226 6.47473 6.49077 6.49690 6.53767 Alpha virt. eigenvalues -- 6.55055 6.57785 6.59414 6.61826 6.63570 Alpha virt. eigenvalues -- 6.65071 6.68758 6.69414 6.72071 6.75833 Alpha virt. eigenvalues -- 6.77983 6.78230 6.80937 6.88729 6.91667 Alpha virt. eigenvalues -- 6.92465 6.94340 6.98242 6.99534 7.01987 Alpha virt. eigenvalues -- 7.02999 7.08299 7.11360 7.16717 7.19039 Alpha virt. eigenvalues -- 7.20471 7.26310 7.29399 7.31694 7.35772 Alpha virt. eigenvalues -- 7.39687 7.45622 7.47729 7.58432 7.75622 Alpha virt. eigenvalues -- 7.80802 7.86731 7.96804 8.21334 8.31852 Alpha virt. eigenvalues -- 8.36849 13.42961 14.98396 15.20272 15.52954 Alpha virt. eigenvalues -- 17.33430 17.74059 17.78632 18.17294 18.94795 Beta occ. eigenvalues -- -19.36032 -19.31846 -19.31584 -19.30141 -10.35585 Beta occ. eigenvalues -- -10.35039 -10.30508 -10.28913 -10.28631 -1.27616 Beta occ. eigenvalues -- -1.24278 -1.02996 -0.96649 -0.87733 -0.84841 Beta occ. eigenvalues -- -0.80472 -0.70817 -0.69151 -0.64719 -0.60648 Beta occ. eigenvalues -- -0.58581 -0.57325 -0.56105 -0.53872 -0.52442 Beta occ. eigenvalues -- -0.50321 -0.49386 -0.48915 -0.47632 -0.47446 Beta occ. eigenvalues -- -0.45286 -0.43403 -0.42172 -0.39888 -0.36009 Beta occ. eigenvalues -- -0.34480 Beta virt. eigenvalues -- -0.02763 0.02661 0.03279 0.03782 0.04329 Beta virt. eigenvalues -- 0.05154 0.05605 0.05764 0.06717 0.07514 Beta virt. eigenvalues -- 0.08046 0.08122 0.09093 0.10169 0.10693 Beta virt. eigenvalues -- 0.11487 0.11632 0.12068 0.12678 0.12813 Beta virt. eigenvalues -- 0.13514 0.13656 0.13807 0.14624 0.15235 Beta virt. eigenvalues -- 0.15265 0.15838 0.16351 0.16476 0.17004 Beta virt. eigenvalues -- 0.18272 0.18743 0.18955 0.19909 0.20095 Beta virt. eigenvalues -- 0.20190 0.20812 0.21331 0.21831 0.22091 Beta virt. eigenvalues -- 0.23324 0.23737 0.24082 0.24535 0.25148 Beta virt. eigenvalues -- 0.25491 0.26010 0.26353 0.26748 0.27686 Beta virt. eigenvalues -- 0.27955 0.28737 0.28965 0.29162 0.29874 Beta virt. eigenvalues -- 0.30118 0.30844 0.32503 0.32787 0.33040 Beta virt. eigenvalues -- 0.33567 0.33889 0.34220 0.34303 0.34744 Beta virt. eigenvalues -- 0.36028 0.36136 0.36312 0.36851 0.37912 Beta virt. eigenvalues -- 0.38163 0.38260 0.38595 0.39421 0.39593 Beta virt. eigenvalues -- 0.40212 0.40603 0.41011 0.41138 0.41499 Beta virt. eigenvalues -- 0.42395 0.43170 0.43373 0.44124 0.44596 Beta virt. eigenvalues -- 0.44777 0.45297 0.45539 0.45734 0.46355 Beta virt. eigenvalues -- 0.46597 0.47102 0.47826 0.48031 0.48592 Beta virt. eigenvalues -- 0.48698 0.49932 0.50461 0.50587 0.51117 Beta virt. eigenvalues -- 0.51963 0.52602 0.53277 0.53737 0.53930 Beta virt. eigenvalues -- 0.55849 0.56206 0.56865 0.57285 0.57689 Beta virt. eigenvalues -- 0.58246 0.58894 0.59451 0.59630 0.60839 Beta virt. eigenvalues -- 0.61598 0.62567 0.63407 0.63619 0.64083 Beta virt. eigenvalues -- 0.64768 0.65111 0.66969 0.67580 0.68891 Beta virt. eigenvalues -- 0.70371 0.70705 0.71178 0.72149 0.72575 Beta virt. eigenvalues -- 0.73456 0.74126 0.74829 0.75017 0.75427 Beta virt. eigenvalues -- 0.75982 0.76500 0.77307 0.77591 0.79001 Beta virt. eigenvalues -- 0.79420 0.79507 0.80304 0.80796 0.81644 Beta virt. eigenvalues -- 0.82305 0.83036 0.83620 0.84300 0.84822 Beta virt. eigenvalues -- 0.86066 0.86688 0.87353 0.87745 0.88353 Beta virt. eigenvalues -- 0.88644 0.89136 0.89432 0.90535 0.91184 Beta virt. eigenvalues -- 0.91699 0.92234 0.92376 0.93521 0.94858 Beta virt. eigenvalues -- 0.95336 0.95711 0.96202 0.96533 0.96688 Beta virt. eigenvalues -- 0.98354 0.98517 0.99565 0.99966 1.00372 Beta virt. eigenvalues -- 1.01056 1.01245 1.02053 1.02230 1.02699 Beta virt. eigenvalues -- 1.03479 1.04197 1.05041 1.05624 1.06458 Beta virt. eigenvalues -- 1.06813 1.07512 1.07827 1.08548 1.08870 Beta virt. eigenvalues -- 1.09844 1.10628 1.11248 1.12187 1.12565 Beta virt. eigenvalues -- 1.13424 1.14364 1.15121 1.15589 1.16940 Beta virt. eigenvalues -- 1.16992 1.17649 1.18861 1.19562 1.19642 Beta virt. eigenvalues -- 1.20628 1.21012 1.21703 1.23349 1.25099 Beta virt. eigenvalues -- 1.25554 1.26515 1.27155 1.28025 1.28477 Beta virt. eigenvalues -- 1.29563 1.30249 1.31315 1.32006 1.32918 Beta virt. eigenvalues -- 1.33311 1.33949 1.34939 1.35529 1.37135 Beta virt. eigenvalues -- 1.37846 1.38732 1.39345 1.40067 1.41477 Beta virt. eigenvalues -- 1.41767 1.42233 1.42855 1.43763 1.44426 Beta virt. eigenvalues -- 1.45219 1.45948 1.47638 1.48110 1.48670 Beta virt. eigenvalues -- 1.49388 1.49704 1.50290 1.51206 1.52101 Beta virt. eigenvalues -- 1.52836 1.53134 1.54552 1.55095 1.55595 Beta virt. eigenvalues -- 1.56510 1.57186 1.57900 1.58558 1.59509 Beta virt. eigenvalues -- 1.59985 1.60529 1.61512 1.62093 1.62529 Beta virt. eigenvalues -- 1.63648 1.64027 1.65566 1.66167 1.67233 Beta virt. eigenvalues -- 1.68352 1.68781 1.69297 1.69499 1.70260 Beta virt. eigenvalues -- 1.71266 1.71890 1.74579 1.74833 1.75649 Beta virt. eigenvalues -- 1.76106 1.76926 1.77494 1.78313 1.78911 Beta virt. eigenvalues -- 1.80197 1.81300 1.81812 1.83290 1.84297 Beta virt. eigenvalues -- 1.84446 1.85973 1.86103 1.87271 1.87947 Beta virt. eigenvalues -- 1.88784 1.90405 1.91015 1.92688 1.93439 Beta virt. eigenvalues -- 1.93990 1.94949 1.96683 1.97496 1.98873 Beta virt. eigenvalues -- 1.99840 2.00548 2.02968 2.03617 2.03766 Beta virt. eigenvalues -- 2.05197 2.06543 2.06798 2.08048 2.09548 Beta virt. eigenvalues -- 2.10221 2.10485 2.10744 2.11852 2.12905 Beta virt. eigenvalues -- 2.13786 2.14127 2.15698 2.16531 2.17848 Beta virt. eigenvalues -- 2.18622 2.19851 2.20897 2.21571 2.21963 Beta virt. eigenvalues -- 2.23545 2.24467 2.25262 2.26519 2.28311 Beta virt. eigenvalues -- 2.28810 2.30471 2.32781 2.33494 2.35175 Beta virt. eigenvalues -- 2.36829 2.37280 2.37730 2.40132 2.42207 Beta virt. eigenvalues -- 2.42960 2.43856 2.44521 2.45651 2.48099 Beta virt. eigenvalues -- 2.48462 2.49223 2.51292 2.51778 2.54267 Beta virt. eigenvalues -- 2.55901 2.57005 2.57391 2.60045 2.60505 Beta virt. eigenvalues -- 2.63862 2.65683 2.67171 2.68798 2.69559 Beta virt. eigenvalues -- 2.71243 2.72515 2.74219 2.74929 2.77463 Beta virt. eigenvalues -- 2.80348 2.81186 2.81881 2.83194 2.86219 Beta virt. eigenvalues -- 2.87294 2.88778 2.91538 2.93422 2.94498 Beta virt. eigenvalues -- 2.98472 3.01310 3.02838 3.03722 3.04631 Beta virt. eigenvalues -- 3.05876 3.10575 3.13529 3.16131 3.16714 Beta virt. eigenvalues -- 3.18563 3.20305 3.22630 3.24485 3.26411 Beta virt. eigenvalues -- 3.27491 3.29713 3.30057 3.31348 3.32683 Beta virt. eigenvalues -- 3.33194 3.35434 3.38474 3.39750 3.39988 Beta virt. eigenvalues -- 3.43000 3.44990 3.45168 3.45978 3.47084 Beta virt. eigenvalues -- 3.47675 3.48393 3.50450 3.50964 3.53376 Beta virt. eigenvalues -- 3.53847 3.55459 3.56983 3.57688 3.58497 Beta virt. eigenvalues -- 3.59245 3.59593 3.61411 3.62605 3.63059 Beta virt. eigenvalues -- 3.64425 3.66821 3.68533 3.69310 3.71911 Beta virt. eigenvalues -- 3.72857 3.74283 3.75097 3.75317 3.77692 Beta virt. eigenvalues -- 3.79715 3.80717 3.81751 3.83046 3.84955 Beta virt. eigenvalues -- 3.87452 3.90620 3.91060 3.91408 3.92367 Beta virt. eigenvalues -- 3.94194 3.94549 3.94970 3.98917 4.00126 Beta virt. eigenvalues -- 4.00809 4.01973 4.02901 4.04354 4.06288 Beta virt. eigenvalues -- 4.07266 4.08572 4.10113 4.10237 4.11468 Beta virt. eigenvalues -- 4.12830 4.13300 4.14495 4.15458 4.17880 Beta virt. eigenvalues -- 4.19154 4.19414 4.21080 4.23442 4.24870 Beta virt. eigenvalues -- 4.27903 4.28402 4.30066 4.31895 4.33467 Beta virt. eigenvalues -- 4.34029 4.35529 4.36414 4.37289 4.39526 Beta virt. eigenvalues -- 4.42857 4.44247 4.45439 4.45844 4.47615 Beta virt. eigenvalues -- 4.48734 4.50139 4.52352 4.53130 4.54932 Beta virt. eigenvalues -- 4.56071 4.56539 4.58442 4.60481 4.60866 Beta virt. eigenvalues -- 4.62427 4.63069 4.64312 4.65522 4.67372 Beta virt. eigenvalues -- 4.67515 4.72625 4.72797 4.74695 4.76341 Beta virt. eigenvalues -- 4.79439 4.80606 4.82738 4.84353 4.89369 Beta virt. eigenvalues -- 4.90279 4.91892 4.93196 4.93940 4.95936 Beta virt. eigenvalues -- 4.96606 4.99299 5.00042 5.02161 5.03049 Beta virt. eigenvalues -- 5.04683 5.05026 5.06745 5.09233 5.11192 Beta virt. eigenvalues -- 5.12356 5.14094 5.15105 5.16898 5.18245 Beta virt. eigenvalues -- 5.19569 5.20502 5.22315 5.22666 5.23777 Beta virt. eigenvalues -- 5.23819 5.27763 5.30344 5.31780 5.34469 Beta virt. eigenvalues -- 5.35840 5.39346 5.40554 5.44500 5.45690 Beta virt. eigenvalues -- 5.47729 5.48445 5.52492 5.53351 5.56585 Beta virt. eigenvalues -- 5.60201 5.62081 5.64522 5.66090 5.68012 Beta virt. eigenvalues -- 5.74328 5.78364 5.80963 5.83123 5.84694 Beta virt. eigenvalues -- 5.87572 5.89689 5.91695 5.93191 5.94443 Beta virt. eigenvalues -- 5.96090 5.98848 6.00916 6.06752 6.07458 Beta virt. eigenvalues -- 6.13983 6.18720 6.24160 6.25047 6.25745 Beta virt. eigenvalues -- 6.28237 6.29967 6.32324 6.35583 6.37512 Beta virt. eigenvalues -- 6.42576 6.45097 6.47782 6.49299 6.51726 Beta virt. eigenvalues -- 6.54222 6.55675 6.58264 6.59703 6.63527 Beta virt. eigenvalues -- 6.63824 6.66905 6.69034 6.69936 6.73395 Beta virt. eigenvalues -- 6.75972 6.80161 6.83669 6.84134 6.88852 Beta virt. eigenvalues -- 6.92270 6.93242 6.94710 6.98833 7.02305 Beta virt. eigenvalues -- 7.03487 7.04912 7.08487 7.11649 7.19331 Beta virt. eigenvalues -- 7.20192 7.22385 7.27385 7.31532 7.32220 Beta virt. eigenvalues -- 7.35932 7.41211 7.46139 7.50244 7.58485 Beta virt. eigenvalues -- 7.75643 7.81785 7.86776 7.98034 8.21355 Beta virt. eigenvalues -- 8.32846 8.36884 13.45840 14.98751 15.21316 Beta virt. eigenvalues -- 15.52963 17.33440 17.74083 17.78625 18.17295 Beta virt. eigenvalues -- 18.94801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360158 0.410925 -0.007325 -0.000228 0.014201 -0.001865 2 C 0.410925 6.248885 0.387054 0.437017 -0.254833 -0.111295 3 H -0.007325 0.387054 0.445932 -0.020930 -0.020376 -0.017393 4 H -0.000228 0.437017 -0.020930 0.373585 -0.053353 -0.012740 5 C 0.014201 -0.254833 -0.020376 -0.053353 5.699391 0.344971 6 H -0.001865 -0.111295 -0.017393 -0.012740 0.344971 0.529708 7 C -0.002527 0.104705 -0.016996 0.003605 -0.151663 -0.013931 8 H 0.001177 -0.052578 -0.025586 -0.004965 -0.032161 0.029100 9 H -0.007871 -0.013092 -0.012555 0.005810 -0.021141 -0.012736 10 C -0.000259 -0.033712 0.000204 0.000523 0.014808 -0.004958 11 H -0.000844 -0.000893 0.000132 0.000630 0.003406 -0.006100 12 C 0.000770 -0.005781 0.000981 -0.000790 -0.027022 0.007384 13 H -0.000019 0.001116 0.000413 0.000132 -0.000596 -0.000718 14 H 0.000311 -0.000483 0.000082 -0.000226 0.006156 0.001091 15 H 0.000159 -0.000010 -0.000069 -0.000072 -0.000187 0.000514 16 O -0.005181 0.089522 0.028414 0.006085 -0.098578 -0.047705 17 O -0.001035 -0.037352 0.004238 -0.016482 -0.032682 -0.001895 18 H -0.001395 0.018224 0.002139 0.008050 -0.033763 0.006823 19 O -0.000268 0.002544 0.001378 -0.000024 -0.001485 -0.027529 20 O 0.000061 -0.000918 -0.000068 0.000019 -0.000514 0.005134 7 8 9 10 11 12 1 H -0.002527 0.001177 -0.007871 -0.000259 -0.000844 0.000770 2 C 0.104705 -0.052578 -0.013092 -0.033712 -0.000893 -0.005781 3 H -0.016996 -0.025586 -0.012555 0.000204 0.000132 0.000981 4 H 0.003605 -0.004965 0.005810 0.000523 0.000630 -0.000790 5 C -0.151663 -0.032161 -0.021141 0.014808 0.003406 -0.027022 6 H -0.013931 0.029100 -0.012736 -0.004958 -0.006100 0.007384 7 C 5.945654 0.324551 0.314787 -0.083174 -0.024893 0.060602 8 H 0.324551 0.528178 -0.016148 -0.018924 -0.012919 -0.006990 9 H 0.314787 -0.016148 0.586455 -0.048995 0.044891 -0.082298 10 C -0.083174 -0.018924 -0.048995 5.883049 0.285930 -0.286986 11 H -0.024893 -0.012919 0.044891 0.285930 0.610683 -0.172270 12 C 0.060602 -0.006990 -0.082298 -0.286986 -0.172270 6.315454 13 H 0.009037 -0.009450 0.002763 0.009306 0.010807 0.388662 14 H -0.029268 -0.006383 -0.032507 -0.035451 -0.019584 0.408620 15 H -0.009967 0.004660 -0.008941 -0.044809 -0.041754 0.460327 16 O 0.029082 -0.004687 -0.008786 0.004272 -0.022892 0.003304 17 O -0.020389 -0.006337 -0.001847 -0.001803 0.002662 0.001153 18 H 0.002271 -0.001077 0.000281 0.001095 0.000575 0.000277 19 O 0.016131 -0.004934 -0.003313 -0.043761 -0.050140 0.074276 20 O -0.022778 -0.004035 -0.001636 -0.146618 0.080882 0.014776 13 14 15 16 17 18 1 H -0.000019 0.000311 0.000159 -0.005181 -0.001035 -0.001395 2 C 0.001116 -0.000483 -0.000010 0.089522 -0.037352 0.018224 3 H 0.000413 0.000082 -0.000069 0.028414 0.004238 0.002139 4 H 0.000132 -0.000226 -0.000072 0.006085 -0.016482 0.008050 5 C -0.000596 0.006156 -0.000187 -0.098578 -0.032682 -0.033763 6 H -0.000718 0.001091 0.000514 -0.047705 -0.001895 0.006823 7 C 0.009037 -0.029268 -0.009967 0.029082 -0.020389 0.002271 8 H -0.009450 -0.006383 0.004660 -0.004687 -0.006337 -0.001077 9 H 0.002763 -0.032507 -0.008941 -0.008786 -0.001847 0.000281 10 C 0.009306 -0.035451 -0.044809 0.004272 -0.001803 0.001095 11 H 0.010807 -0.019584 -0.041754 -0.022892 0.002662 0.000575 12 C 0.388662 0.408620 0.460327 0.003304 0.001153 0.000277 13 H 0.358323 -0.007352 -0.008086 -0.000443 0.000128 -0.000010 14 H -0.007352 0.441041 -0.014467 0.002043 0.000085 0.000048 15 H -0.008086 -0.014467 0.385109 -0.000436 0.000094 -0.000001 16 O -0.000443 0.002043 -0.000436 8.668153 -0.209605 0.043022 17 O 0.000128 0.000085 0.000094 -0.209605 8.472943 0.177578 18 H -0.000010 0.000048 -0.000001 0.043022 0.177578 0.598744 19 O -0.003656 0.031114 0.003379 -0.002899 -0.001159 0.000062 20 O -0.001973 0.012338 -0.011976 0.000337 0.000468 0.000031 19 20 1 H -0.000268 0.000061 2 C 0.002544 -0.000918 3 H 0.001378 -0.000068 4 H -0.000024 0.000019 5 C -0.001485 -0.000514 6 H -0.027529 0.005134 7 C 0.016131 -0.022778 8 H -0.004934 -0.004035 9 H -0.003313 -0.001636 10 C -0.043761 -0.146618 11 H -0.050140 0.080882 12 C 0.074276 0.014776 13 H -0.003656 -0.001973 14 H 0.031114 0.012338 15 H 0.003379 -0.011976 16 O -0.002899 0.000337 17 O -0.001159 0.000468 18 H 0.000062 0.000031 19 O 8.533464 -0.305424 20 O -0.305424 8.785632 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000417 -0.001666 -0.001000 0.000548 0.000912 0.000538 2 C -0.001666 0.020473 0.008665 -0.003248 -0.008738 -0.006547 3 H -0.001000 0.008665 0.005746 -0.001308 -0.004765 -0.002358 4 H 0.000548 -0.003248 -0.001308 0.000448 0.001721 0.000854 5 C 0.000912 -0.008738 -0.004765 0.001721 0.015265 0.001248 6 H 0.000538 -0.006547 -0.002358 0.000854 0.001248 0.007741 7 C 0.000026 0.005564 -0.000218 0.000152 -0.007062 -0.007376 8 H 0.000125 0.001969 -0.000493 0.000203 -0.004269 -0.000693 9 H -0.000236 -0.012408 -0.001943 -0.000099 0.008865 0.006998 10 C 0.000519 -0.005848 -0.002234 0.000562 -0.002431 0.002324 11 H -0.000022 -0.001938 -0.000057 -0.000085 -0.003086 0.003122 12 C -0.000071 0.001857 -0.000074 0.000153 -0.000508 -0.001713 13 H -0.000016 0.000074 0.000104 -0.000020 0.000380 -0.000029 14 H 0.000013 0.000332 -0.000046 0.000031 -0.000952 -0.000248 15 H -0.000002 0.000111 -0.000033 0.000023 0.000495 -0.000018 16 O 0.000093 0.000202 -0.000354 0.000069 0.000121 -0.000596 17 O 0.000014 -0.000048 -0.000137 0.000086 -0.000458 0.000153 18 H 0.000011 -0.000364 -0.000100 0.000027 0.000107 0.000113 19 O -0.000310 0.001832 0.000659 -0.000175 0.000659 -0.003937 20 O 0.000052 -0.000795 -0.000099 -0.000024 -0.002678 0.001658 7 8 9 10 11 12 1 H 0.000026 0.000125 -0.000236 0.000519 -0.000022 -0.000071 2 C 0.005564 0.001969 -0.012408 -0.005848 -0.001938 0.001857 3 H -0.000218 -0.000493 -0.001943 -0.002234 -0.000057 -0.000074 4 H 0.000152 0.000203 -0.000099 0.000562 -0.000085 0.000153 5 C -0.007062 -0.004269 0.008865 -0.002431 -0.003086 -0.000508 6 H -0.007376 -0.000693 0.006998 0.002324 0.003122 -0.001713 7 C 0.041355 -0.002941 -0.012436 -0.022685 -0.001719 -0.001714 8 H -0.002941 0.001259 0.007725 0.000916 0.004641 -0.007508 9 H -0.012436 0.007725 -0.001894 -0.004953 -0.003179 0.012787 10 C -0.022685 0.000916 -0.004953 -0.035360 -0.005906 0.036203 11 H -0.001719 0.004641 -0.003179 -0.005906 -0.000127 0.018227 12 C -0.001714 -0.007508 0.012787 0.036203 0.018227 -0.020890 13 H -0.000468 0.000361 -0.001404 -0.008902 -0.003365 0.010774 14 H 0.003837 -0.000226 0.002489 0.008580 0.003106 -0.013229 15 H -0.002185 -0.001267 0.001164 0.012749 0.003776 -0.009027 16 O 0.000588 -0.000443 0.000644 -0.000545 -0.000068 -0.000213 17 O 0.000128 -0.000013 0.000092 0.000551 0.000044 -0.000046 18 H 0.000066 -0.000010 0.000031 0.000131 0.000015 -0.000008 19 O 0.018766 0.001247 -0.004845 0.024657 -0.012392 -0.027068 20 O -0.000388 -0.000231 0.000457 -0.006521 0.003480 0.006841 13 14 15 16 17 18 1 H -0.000016 0.000013 -0.000002 0.000093 0.000014 0.000011 2 C 0.000074 0.000332 0.000111 0.000202 -0.000048 -0.000364 3 H 0.000104 -0.000046 -0.000033 -0.000354 -0.000137 -0.000100 4 H -0.000020 0.000031 0.000023 0.000069 0.000086 0.000027 5 C 0.000380 -0.000952 0.000495 0.000121 -0.000458 0.000107 6 H -0.000029 -0.000248 -0.000018 -0.000596 0.000153 0.000113 7 C -0.000468 0.003837 -0.002185 0.000588 0.000128 0.000066 8 H 0.000361 -0.000226 -0.001267 -0.000443 -0.000013 -0.000010 9 H -0.001404 0.002489 0.001164 0.000644 0.000092 0.000031 10 C -0.008902 0.008580 0.012749 -0.000545 0.000551 0.000131 11 H -0.003365 0.003106 0.003776 -0.000068 0.000044 0.000015 12 C 0.010774 -0.013229 -0.009027 -0.000213 -0.000046 -0.000008 13 H -0.002580 0.001704 0.003016 0.000036 -0.000021 -0.000002 14 H 0.001704 -0.000247 -0.003178 -0.000048 0.000002 0.000000 15 H 0.003016 -0.003178 -0.005334 -0.000042 0.000012 0.000000 16 O 0.000036 -0.000048 -0.000042 0.000762 0.000002 -0.000032 17 O -0.000021 0.000002 0.000012 0.000002 -0.000146 0.000085 18 H -0.000002 0.000000 0.000000 -0.000032 0.000085 -0.000030 19 O 0.001157 0.001154 -0.008846 0.000566 -0.000313 -0.000037 20 O 0.000389 -0.002757 0.005189 -0.000285 0.000075 0.000013 19 20 1 H -0.000310 0.000052 2 C 0.001832 -0.000795 3 H 0.000659 -0.000099 4 H -0.000175 -0.000024 5 C 0.000659 -0.002678 6 H -0.003937 0.001658 7 C 0.018766 -0.000388 8 H 0.001247 -0.000231 9 H -0.004845 0.000457 10 C 0.024657 -0.006521 11 H -0.012392 0.003480 12 C -0.027068 0.006841 13 H 0.001157 0.000389 14 H 0.001154 -0.002757 15 H -0.008846 0.005189 16 O 0.000566 -0.000285 17 O -0.000313 0.000075 18 H -0.000037 0.000013 19 O 0.453384 -0.160009 20 O -0.160009 0.864954 Mulliken charges and spin densities: 1 2 1 H 0.241055 -0.000056 2 C -1.189045 -0.000521 3 H 0.250331 -0.000047 4 H 0.274353 -0.000084 5 C 0.645423 -0.005175 6 H 0.334140 0.001233 7 C -0.434839 0.011288 8 H 0.319509 0.000350 9 H 0.316879 -0.002145 10 C 0.550262 -0.008193 11 H 0.311692 0.004466 12 C -1.154448 0.004775 13 H 0.251616 0.001188 14 H 0.242791 0.000316 15 H 0.286534 -0.003399 16 O -0.473023 0.000458 17 O -0.328760 0.000061 18 H 0.177024 0.000015 19 O -0.217755 0.286149 20 O -0.403740 0.709321 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.423306 -0.000708 5 C 0.979563 -0.003942 7 C 0.201549 0.009494 10 C 0.861955 -0.003727 12 C -0.373507 0.002880 16 O -0.473023 0.000458 17 O -0.151736 0.000076 19 O -0.217755 0.286149 20 O -0.403740 0.709321 Electronic spatial extent (au): = 1561.7917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1732 Y= -3.2515 Z= 0.8509 Tot= 4.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1178 YY= -57.5148 ZZ= -55.1719 XY= 3.1999 XZ= -3.1790 YZ= 0.9446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4837 YY= -2.9133 ZZ= -0.5704 XY= 3.1999 XZ= -3.1790 YZ= 0.9446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.6274 YYY= 4.8927 ZZZ= 1.3826 XYY= 1.3871 XXY= -3.6418 XXZ= 16.2837 XZZ= 3.8719 YZZ= 1.0840 YYZ= 0.7165 XYZ= -2.1156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.8140 YYYY= -392.1489 ZZZZ= -254.9840 XXXY= 55.8070 XXXZ= 45.5073 YYYX= 1.2139 YYYZ= -0.8976 ZZZX= 16.1685 ZZZY= 0.9601 XXYY= -298.3746 XXZZ= -257.5113 YYZZ= -105.2191 XXYZ= 16.0670 YYXZ= 4.8443 ZZXY= 6.2310 N-N= 4.925395841081D+02 E-N=-2.152051499465D+03 KE= 4.950195789531D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00663 -0.00237 -0.00221 2 C(13) 0.00003 0.02875 0.01026 0.00959 3 H(1) 0.00003 0.13046 0.04655 0.04352 4 H(1) 0.00001 0.05539 0.01976 0.01847 5 C(13) 0.00032 0.36136 0.12894 0.12054 6 H(1) 0.00012 0.55742 0.19890 0.18594 7 C(13) 0.00005 0.05119 0.01827 0.01707 8 H(1) -0.00036 -1.62260 -0.57898 -0.54124 9 H(1) -0.00017 -0.75805 -0.27049 -0.25286 10 C(13) -0.01010 -11.35884 -4.05312 -3.78890 11 H(1) 0.00301 13.43716 4.79471 4.48216 12 C(13) 0.00570 6.40364 2.28498 2.13603 13 H(1) -0.00011 -0.49748 -0.17751 -0.16594 14 H(1) -0.00020 -0.90327 -0.32231 -0.30130 15 H(1) -0.00029 -1.30822 -0.46681 -0.43638 16 O(17) 0.00069 -0.41827 -0.14925 -0.13952 17 O(17) 0.00002 -0.01466 -0.00523 -0.00489 18 H(1) 0.00000 0.01879 0.00670 0.00627 19 O(17) 0.03988 -24.17551 -8.62642 -8.06408 20 O(17) 0.03972 -24.07606 -8.59094 -8.03091 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001273 -0.000256 -0.001017 2 Atom 0.001813 -0.000463 -0.001350 3 Atom 0.000967 -0.000132 -0.000835 4 Atom 0.001522 -0.000666 -0.000856 5 Atom 0.004752 -0.001594 -0.003158 6 Atom 0.009723 -0.004648 -0.005075 7 Atom 0.001017 0.002852 -0.003869 8 Atom 0.000182 0.000875 -0.001057 9 Atom 0.000048 0.004806 -0.004855 10 Atom -0.004110 -0.001270 0.005381 11 Atom -0.001892 -0.008687 0.010579 12 Atom 0.004717 -0.005401 0.000685 13 Atom -0.002669 -0.000124 0.002793 14 Atom -0.004134 0.007041 -0.002907 15 Atom -0.004354 0.000265 0.004089 16 Atom 0.003752 -0.002004 -0.001749 17 Atom 0.002414 -0.001576 -0.000838 18 Atom 0.001319 -0.000747 -0.000572 19 Atom 0.668831 0.118291 -0.787122 20 Atom 1.251854 0.236849 -1.488703 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001536 -0.000721 0.000460 2 Atom -0.001535 -0.000157 0.000121 3 Atom -0.001151 0.000206 -0.000128 4 Atom -0.000666 -0.000194 0.000055 5 Atom -0.003605 0.001616 -0.001176 6 Atom -0.001647 -0.001226 -0.000067 7 Atom -0.007310 0.002797 -0.002509 8 Atom -0.002857 0.001933 -0.002118 9 Atom -0.006352 0.000071 -0.000135 10 Atom -0.007090 0.005804 -0.012085 11 Atom -0.004054 0.011887 -0.004293 12 Atom 0.007555 -0.014739 -0.012821 13 Atom -0.000431 0.000546 -0.004834 14 Atom 0.003365 -0.000897 -0.004128 15 Atom 0.002693 -0.006104 -0.009526 16 Atom -0.002127 0.003476 -0.001184 17 Atom 0.000160 0.000856 0.000100 18 Atom 0.000011 0.000624 0.000003 19 Atom 1.198789 0.071681 0.011119 20 Atom 2.220744 0.055986 0.041714 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.658 -0.235 -0.219 -0.0104 -0.4387 0.8986 1 H(1) Bbb -0.0012 -0.642 -0.229 -0.214 0.5653 0.7386 0.3672 Bcc 0.0024 1.300 0.464 0.434 0.8248 -0.5118 -0.2403 Baa -0.0014 -0.184 -0.066 -0.061 -0.0771 -0.2586 0.9629 2 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.4457 0.8550 0.2653 Bcc 0.0026 0.348 0.124 0.116 0.8919 -0.4496 -0.0493 Baa -0.0009 -0.459 -0.164 -0.153 -0.4424 -0.5799 0.6841 3 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 0.3085 0.6179 0.7232 Bcc 0.0017 0.916 0.327 0.305 0.8421 -0.5310 0.0945 Baa -0.0009 -0.465 -0.166 -0.155 0.0694 -0.0410 0.9968 4 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 0.2716 0.9622 0.0206 Bcc 0.0017 0.920 0.328 0.307 0.9599 -0.2693 -0.0779 Baa -0.0038 -0.512 -0.183 -0.171 0.0883 0.5746 0.8137 5 C(13) Bbb -0.0030 -0.396 -0.141 -0.132 0.4459 0.7076 -0.5481 Bcc 0.0068 0.908 0.324 0.303 0.8907 -0.4112 0.1937 Baa -0.0053 -2.811 -1.003 -0.938 0.1193 0.4140 0.9024 6 H(1) Bbb -0.0047 -2.529 -0.902 -0.843 0.0670 0.9035 -0.4233 Bcc 0.0100 5.339 1.905 1.781 0.9906 -0.1110 -0.0800 Baa -0.0057 -0.759 -0.271 -0.253 0.7381 0.5008 -0.4521 7 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 0.1978 0.4799 0.8547 Bcc 0.0103 1.380 0.493 0.460 -0.6450 0.7203 -0.2552 Baa -0.0025 -1.318 -0.470 -0.440 -0.5035 0.1122 0.8567 8 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 0.6239 0.7332 0.2706 Bcc 0.0048 2.565 0.915 0.856 -0.5977 0.6707 -0.4392 Baa -0.0049 -2.591 -0.925 -0.864 0.0241 0.0298 0.9993 9 H(1) Bbb -0.0044 -2.324 -0.829 -0.775 0.8215 0.5691 -0.0367 Bcc 0.0092 4.915 1.754 1.640 -0.5697 0.8218 -0.0108 Baa -0.0115 -1.545 -0.551 -0.515 0.4330 0.7969 0.4213 10 C(13) Bbb -0.0067 -0.895 -0.319 -0.298 0.8204 -0.1547 -0.5504 Bcc 0.0182 2.439 0.870 0.814 0.3734 -0.5840 0.7208 Baa -0.0108 -5.748 -2.051 -1.917 0.5841 0.7947 -0.1654 11 H(1) Bbb -0.0082 -4.375 -1.561 -1.459 0.6280 -0.5715 -0.5282 Bcc 0.0190 10.123 3.612 3.377 0.5142 -0.2046 0.8329 Baa -0.0164 -2.205 -0.787 -0.736 0.2664 0.6474 0.7141 12 C(13) Bbb -0.0080 -1.069 -0.382 -0.357 0.7202 -0.6261 0.2989 Bcc 0.0244 3.275 1.169 1.092 0.6406 0.4346 -0.6330 Baa -0.0037 -1.982 -0.707 -0.661 0.0203 0.8035 0.5950 13 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.9969 0.0291 -0.0732 Bcc 0.0064 3.434 1.225 1.145 0.0762 -0.5947 0.8004 Baa -0.0051 -2.740 -0.978 -0.914 0.9025 -0.3393 -0.2653 14 H(1) Bbb -0.0043 -2.285 -0.815 -0.762 0.3521 0.2264 0.9082 Bcc 0.0094 5.026 1.793 1.676 0.2481 0.9130 -0.3238 Baa -0.0088 -4.709 -1.680 -1.571 0.5753 0.5044 0.6440 15 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.7482 -0.6425 -0.1651 Bcc 0.0141 7.547 2.693 2.517 -0.3305 -0.5768 0.7470 Baa -0.0035 0.250 0.089 0.083 -0.3856 0.1739 0.9061 16 O(17) Bbb -0.0027 0.196 0.070 0.065 0.3319 0.9425 -0.0396 Bcc 0.0062 -0.446 -0.159 -0.149 0.8609 -0.2855 0.4212 Baa -0.0016 0.115 0.041 0.038 -0.0151 0.9932 -0.1154 17 O(17) Bbb -0.0010 0.076 0.027 0.025 -0.2437 0.1083 0.9638 Bcc 0.0026 -0.191 -0.068 -0.064 0.9697 0.0427 0.2404 Baa -0.0008 -0.405 -0.145 -0.135 -0.2878 0.0108 0.9576 18 H(1) Bbb -0.0007 -0.399 -0.142 -0.133 -0.0018 0.9999 -0.0119 Bcc 0.0015 0.804 0.287 0.268 0.9577 0.0051 0.2877 Baa -0.8557 61.920 22.094 20.654 -0.5583 0.6817 0.4728 19 O(17) Bbb -0.7695 55.678 19.867 18.572 0.2765 -0.3844 0.8808 Bcc 1.6252 -117.598 -41.962 -39.226 0.7822 0.6225 0.0261 Baa -1.5338 110.982 39.601 37.020 -0.6232 0.7804 0.0518 20 O(17) Bbb -1.4897 107.791 38.463 35.955 0.0202 -0.0502 0.9985 Bcc 3.0234 -218.773 -78.064 -72.975 0.7818 0.6233 0.0155 --------------------------------------------------------------------------------- 1\1\GINC-NODE371\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.9375053 609,-1.52864742,-1.883630071\C,2.2665165704,-1.0993374188,-0.937268972 5\H,2.5161177821,-1.9133630054,-0.2547861898\H,3.1630991077,-0.5130402 304,-1.1325524863\C,1.1738448426,-0.2264052323,-0.3499006431\H,0.91132 80034,0.5701093538,-1.0502656552\C,-0.0694377444,-1.0205909534,0.02341 80769\H,0.1662154334,-1.6643767788,0.8734204052\H,-0.3349620554,-1.676 8429621,-0.8077857548\C,-1.2712278401,-0.1671220805,0.3799094883\H,-0. 9854384742,0.6595396579,1.0287035133\C,-2.4194714262,-0.9545662119,0.9 713505334\H,-2.1253325758,-1.3588313567,1.9395009059\H,-2.6979276378,- 1.7827047806,0.3185903894\H,-3.284043536,-0.3096065683,1.1145797635\O, 1.5828282596,0.382520175,0.8743555419\O,2.517563224,1.4121083435,0.572 5741062\H,3.334091782,1.0411297927,0.9210035907\O,-1.7012671389,0.4387 22543,-0.8796137692\O,-2.5134769372,1.4357461334,-0.6932537729\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8666356\S2=0.754596\S2-1=0.\S2A=0 .750014\RMSD=2.122e-09\RMSF=6.601e-06\Dipole=0.8555694,-1.2776093,0.33 9439\Quadrupole=2.6067051,-2.1569821,-0.449723,2.3841526,-2.3482816,0. 7108456\PG=C01 [X(C5H11O4)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 1 days 17 hours 41 minutes 26.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 00:57:10 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-r008.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.9375053609,-1.52864742,-1.883630071 C,0,2.2665165704,-1.0993374188,-0.9372689725 H,0,2.5161177821,-1.9133630054,-0.2547861898 H,0,3.1630991077,-0.5130402304,-1.1325524863 C,0,1.1738448426,-0.2264052323,-0.3499006431 H,0,0.9113280034,0.5701093538,-1.0502656552 C,0,-0.0694377444,-1.0205909534,0.0234180769 H,0,0.1662154334,-1.6643767788,0.8734204052 H,0,-0.3349620554,-1.6768429621,-0.8077857548 C,0,-1.2712278401,-0.1671220805,0.3799094883 H,0,-0.9854384742,0.6595396579,1.0287035133 C,0,-2.4194714262,-0.9545662119,0.9713505334 H,0,-2.1253325758,-1.3588313567,1.9395009059 H,0,-2.6979276378,-1.7827047806,0.3185903894 H,0,-3.284043536,-0.3096065683,1.1145797635 O,0,1.5828282596,0.382520175,0.8743555419 O,0,2.517563224,1.4121083435,0.5725741062 H,0,3.334091782,1.0411297927,0.9210035907 O,0,-1.7012671389,0.438722543,-0.8796137692 O,0,-2.5134769372,1.4357461334,-0.6932537729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5165 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.089 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5127 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4623 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.423 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5566 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.7511 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.207 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.995 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6027 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6525 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1438 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.5302 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.794 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9617 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9186 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.2617 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8028 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.0024 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.2929 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.9006 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6521 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9357 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0561 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.6084 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.2922 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1867 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0108 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2201 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.6102 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.7971 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2452 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6026 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.5087 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0261 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3626 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6356 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2209 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.4605 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.6222 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.4346 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.5036 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.4209 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.5223 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.6124 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.3048 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.3616 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 68.7571 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -47.4779 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -169.6181 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -168.0583 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 75.7066 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -46.4335 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -52.5868 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -168.8218 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 69.0381 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 73.1204 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -48.1505 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -165.048 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -43.967 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -170.1882 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 70.3425 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 77.7406 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -48.4805 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -167.9498 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -166.1436 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 67.6352 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -51.8341 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 66.2039 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -53.6352 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -174.4167 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -59.9484 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -179.7875 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 59.4311 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -176.5899 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 63.571 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -57.2104 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -164.658 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -46.8857 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 72.997 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.5161 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 1.937505 -1.528647 -1.883630 2 6 0 2.266517 -1.099337 -0.937269 3 1 0 2.516118 -1.913363 -0.254786 4 1 0 3.163099 -0.513040 -1.132552 5 6 0 1.173845 -0.226405 -0.349901 6 1 0 0.911328 0.570109 -1.050266 7 6 0 -0.069438 -1.020591 0.023418 8 1 0 0.166215 -1.664377 0.873420 9 1 0 -0.334962 -1.676843 -0.807786 10 6 0 -1.271228 -0.167122 0.379909 11 1 0 -0.985438 0.659540 1.028704 12 6 0 -2.419471 -0.954566 0.971351 13 1 0 -2.125333 -1.358831 1.939501 14 1 0 -2.697928 -1.782705 0.318590 15 1 0 -3.284044 -0.309607 1.114580 16 8 0 1.582828 0.382520 0.874356 17 8 0 2.517563 1.412108 0.572574 18 1 0 3.334092 1.041130 0.921004 19 8 0 -1.701267 0.438723 -0.879614 20 8 0 -2.513477 1.435746 -0.693254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.770856 1.091202 0.000000 4 H 1.760016 1.088917 1.774813 0.000000 5 C 2.152054 1.516886 2.157909 2.156812 0.000000 6 H 2.480386 2.153220 3.061988 2.500091 1.092640 7 C 2.814742 2.527015 2.749461 3.470327 1.521792 8 H 3.279820 2.830041 2.618566 3.785606 2.139999 9 H 2.518633 2.667952 2.913830 3.700857 2.142411 10 C 4.156120 3.888396 4.218552 4.697920 2.552355 11 H 4.670487 4.187351 4.530791 4.822482 2.710711 12 C 5.240585 5.061845 5.175205 5.982177 3.897159 13 H 5.581382 5.256566 5.163861 6.174171 4.172328 14 H 5.138245 5.166225 5.247104 6.170048 4.226059 15 H 6.143281 5.970132 6.171634 6.830566 4.693015 16 O 3.374143 2.438302 2.723430 2.706837 1.427186 17 O 3.875236 2.941090 3.426848 2.651485 2.311118 18 H 4.052182 3.028943 3.283381 2.581042 2.808649 19 O 4.256672 4.255850 4.869194 4.963052 2.998209 20 O 5.478674 5.416136 6.058515 6.017829 4.059185 6 7 8 9 10 6 H 0.000000 7 C 2.155232 0.000000 8 H 3.041166 1.092015 0.000000 9 H 2.580858 1.091819 1.754363 0.000000 10 C 2.711542 1.516507 2.133440 2.136930 0.000000 11 H 2.815641 2.161595 2.598270 3.042120 1.089027 12 C 4.183992 2.534875 2.683132 2.834112 1.512724 13 H 4.677694 2.830633 2.545796 3.294562 2.140559 14 H 4.520645 2.752618 2.919787 2.619835 2.156233 15 H 4.802249 3.468404 3.714545 3.776494 2.147433 16 O 2.047015 2.328690 2.489293 3.278490 2.948257 17 O 2.433632 3.593351 3.883826 4.425372 4.109261 18 H 3.158726 4.079260 4.166230 4.882422 4.791829 19 O 2.621457 2.368107 3.314159 2.519438 1.462320 20 O 3.550503 3.538437 4.387024 3.800955 2.294351 11 12 13 14 15 11 H 0.000000 12 C 2.159879 0.000000 13 H 2.490528 1.089616 0.000000 14 H 3.066176 1.090618 1.770561 0.000000 15 H 2.496038 1.088105 1.767478 1.774021 0.000000 16 O 2.587771 4.220854 4.232883 4.829280 4.921706 17 O 3.611846 5.489488 5.577013 6.121494 6.075913 18 H 4.337690 6.090060 6.049997 6.687466 6.757342 19 O 2.050084 2.425518 3.370228 2.713626 2.653674 20 O 2.429513 2.914333 3.858979 3.378798 2.628363 16 17 18 19 20 16 O 0.000000 17 O 1.422973 0.000000 18 H 1.871595 0.962158 0.000000 19 O 3.723553 4.566712 5.381446 0.000000 20 O 4.510698 5.187894 6.079113 1.299412 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 1.927469 -1.533226 -1.902175 2 6 0 2.262441 -1.104545 -0.957622 3 1 0 2.514220 -1.919045 -0.276506 4 1 0 3.159052 -0.519939 -1.157789 5 6 0 1.174636 -0.229556 -0.364312 6 1 0 0.909811 0.567458 -1.063239 7 6 0 -0.068091 -1.021396 0.015778 8 1 0 0.170974 -1.665631 0.864486 9 1 0 -0.339379 -1.677140 -0.813965 10 6 0 -1.266308 -0.165663 0.378809 11 1 0 -0.975429 0.660454 1.026033 12 6 0 -2.412797 -0.950942 0.976499 13 1 0 -2.114151 -1.355768 1.943034 14 1 0 -2.696368 -1.778549 0.325269 15 1 0 -3.275357 -0.304353 1.124435 16 8 0 1.591432 0.378588 0.857696 17 8 0 2.526450 1.406412 0.550823 18 1 0 3.344163 1.033891 0.894800 19 8 0 -1.702059 0.441001 -0.878355 20 8 0 -2.511358 1.439555 -0.687576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4770484 0.8567335 0.7883225 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 492.5510089053 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 = 492.5395841081 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r008.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) = -497.866635640 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 0.82221014D+02 **** Warning!!: The largest beta MO coefficient is 0.70872947D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.28D+01 1.22D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.19D+00 3.10D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.06D-01 9.02D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-02 7.85D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-04 9.47D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-06 7.66D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-08 9.15D-06. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-10 8.19D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-12 9.09D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-14 7.58D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 84.11 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 -- -19.36920 -19.31848 -19.31825 -19.31584 -10.35551 Alpha occ. eigenvalues -- -10.35040 -10.30509 -10.28938 -10.28631 -1.30460 Alpha occ. eigenvalues -- -1.24280 -1.03058 -0.99030 -0.88622 -0.85754 Alpha occ. eigenvalues -- -0.80555 -0.71277 -0.69434 -0.64796 -0.62267 Alpha occ. eigenvalues -- -0.59583 -0.58967 -0.56227 -0.56209 -0.53364 Alpha occ. eigenvalues -- -0.50827 -0.49725 -0.49456 -0.48602 -0.47643 Alpha occ. eigenvalues -- -0.46142 -0.44066 -0.42775 -0.39897 -0.36464 Alpha occ. eigenvalues -- -0.36426 -0.35639 Alpha virt. eigenvalues -- 0.02658 0.03253 0.03768 0.04301 0.05139 Alpha virt. eigenvalues -- 0.05554 0.05731 0.06689 0.07459 0.08006 Alpha virt. eigenvalues -- 0.08071 0.09066 0.10162 0.10673 0.11409 Alpha virt. eigenvalues -- 0.11616 0.11966 0.12656 0.12755 0.13466 Alpha virt. eigenvalues -- 0.13599 0.13742 0.14507 0.15192 0.15217 Alpha virt. eigenvalues -- 0.15790 0.16270 0.16442 0.16933 0.18221 Alpha virt. eigenvalues -- 0.18688 0.18904 0.19721 0.19954 0.20113 Alpha virt. eigenvalues -- 0.20620 0.21258 0.21713 0.22025 0.22823 Alpha virt. eigenvalues -- 0.23675 0.23934 0.24252 0.25054 0.25450 Alpha virt. eigenvalues -- 0.25962 0.26265 0.26572 0.27462 0.27875 Alpha virt. eigenvalues -- 0.28598 0.28829 0.29123 0.29841 0.29904 Alpha virt. eigenvalues -- 0.30786 0.32335 0.32717 0.33022 0.33549 Alpha virt. eigenvalues -- 0.33850 0.34192 0.34270 0.34678 0.35942 Alpha virt. eigenvalues -- 0.36105 0.36287 0.36833 0.37863 0.38121 Alpha virt. eigenvalues -- 0.38226 0.38572 0.39398 0.39547 0.40190 Alpha virt. eigenvalues -- 0.40563 0.40927 0.41095 0.41465 0.42321 Alpha virt. eigenvalues -- 0.43151 0.43286 0.44090 0.44544 0.44731 Alpha virt. eigenvalues -- 0.45212 0.45497 0.45679 0.46343 0.46579 Alpha virt. eigenvalues -- 0.47053 0.47791 0.47979 0.48561 0.48683 Alpha virt. eigenvalues -- 0.49906 0.50447 0.50526 0.51113 0.51943 Alpha virt. eigenvalues -- 0.52576 0.53182 0.53722 0.53867 0.55819 Alpha virt. eigenvalues -- 0.56175 0.56843 0.57241 0.57652 0.58187 Alpha virt. eigenvalues -- 0.58860 0.59407 0.59590 0.60785 0.61564 Alpha virt. eigenvalues -- 0.62527 0.63324 0.63563 0.64053 0.64629 Alpha virt. eigenvalues -- 0.65075 0.66938 0.67513 0.68820 0.70201 Alpha virt. eigenvalues -- 0.70658 0.71091 0.72113 0.72505 0.73394 Alpha virt. eigenvalues -- 0.74104 0.74787 0.74984 0.75365 0.75922 Alpha virt. eigenvalues -- 0.76432 0.77195 0.77560 0.78738 0.79315 Alpha virt. eigenvalues -- 0.79460 0.80110 0.80737 0.81565 0.81910 Alpha virt. eigenvalues -- 0.82925 0.83584 0.84070 0.84706 0.85950 Alpha virt. eigenvalues -- 0.86664 0.87309 0.87650 0.88332 0.88549 Alpha virt. eigenvalues -- 0.89089 0.89324 0.90451 0.91096 0.91636 Alpha virt. eigenvalues -- 0.92101 0.92300 0.93420 0.94801 0.95261 Alpha virt. eigenvalues -- 0.95643 0.96139 0.96472 0.96630 0.98274 Alpha virt. eigenvalues -- 0.98444 0.99484 0.99801 1.00335 1.00972 Alpha virt. eigenvalues -- 1.01226 1.01928 1.02123 1.02670 1.03410 Alpha virt. eigenvalues -- 1.04143 1.04973 1.05535 1.06372 1.06722 Alpha virt. eigenvalues -- 1.07466 1.07716 1.08484 1.08782 1.09812 Alpha virt. eigenvalues -- 1.10600 1.11248 1.12102 1.12497 1.13372 Alpha virt. eigenvalues -- 1.14309 1.15068 1.15550 1.16865 1.16936 Alpha virt. eigenvalues -- 1.17632 1.18762 1.19559 1.19606 1.20594 Alpha virt. eigenvalues -- 1.20972 1.21643 1.23332 1.25071 1.25507 Alpha virt. eigenvalues -- 1.26489 1.27092 1.28003 1.28461 1.29534 Alpha virt. eigenvalues -- 1.30149 1.31268 1.31949 1.32879 1.33257 Alpha virt. eigenvalues -- 1.33877 1.34865 1.35484 1.36970 1.37785 Alpha virt. eigenvalues -- 1.38692 1.39304 1.39873 1.41317 1.41705 Alpha virt. eigenvalues -- 1.41884 1.42711 1.43453 1.44362 1.45153 Alpha virt. eigenvalues -- 1.45893 1.47564 1.48038 1.48627 1.49308 Alpha virt. eigenvalues -- 1.49640 1.50225 1.50998 1.52028 1.52764 Alpha virt. eigenvalues -- 1.53079 1.54529 1.55004 1.55499 1.56434 Alpha virt. eigenvalues -- 1.57154 1.57765 1.58476 1.59452 1.59898 Alpha virt. eigenvalues -- 1.60517 1.61489 1.62059 1.62491 1.63587 Alpha virt. eigenvalues -- 1.63995 1.65504 1.66093 1.67200 1.68280 Alpha virt. eigenvalues -- 1.68712 1.69228 1.69409 1.70201 1.71194 Alpha virt. eigenvalues -- 1.71843 1.74550 1.74717 1.75540 1.76033 Alpha virt. eigenvalues -- 1.76862 1.77415 1.78233 1.78726 1.80091 Alpha virt. eigenvalues -- 1.81222 1.81702 1.83224 1.84230 1.84429 Alpha virt. eigenvalues -- 1.85878 1.86070 1.87199 1.87914 1.88568 Alpha virt. eigenvalues -- 1.90225 1.90960 1.92626 1.93388 1.93816 Alpha virt. eigenvalues -- 1.94802 1.96623 1.97301 1.98725 1.99735 Alpha virt. eigenvalues -- 2.00399 2.02812 2.03524 2.03666 2.04843 Alpha virt. eigenvalues -- 2.06133 2.06552 2.07847 2.09316 2.10034 Alpha virt. eigenvalues -- 2.10192 2.10583 2.11703 2.12654 2.13266 Alpha virt. eigenvalues -- 2.14031 2.15338 2.15594 2.17669 2.18191 Alpha virt. eigenvalues -- 2.19656 2.20539 2.21208 2.21450 2.23123 Alpha virt. eigenvalues -- 2.24288 2.24937 2.26084 2.27691 2.28207 Alpha virt. eigenvalues -- 2.30000 2.32625 2.33406 2.34919 2.36707 Alpha virt. eigenvalues -- 2.37217 2.37503 2.39599 2.42128 2.42605 Alpha virt. eigenvalues -- 2.43491 2.44292 2.45515 2.47753 2.48363 Alpha virt. eigenvalues -- 2.49077 2.51080 2.51515 2.54093 2.55713 Alpha virt. eigenvalues -- 2.56512 2.57099 2.59866 2.60376 2.63745 Alpha virt. eigenvalues -- 2.65346 2.66884 2.68599 2.69499 2.71120 Alpha virt. eigenvalues -- 2.72294 2.74101 2.74643 2.77310 2.80102 Alpha virt. eigenvalues -- 2.80900 2.81744 2.82912 2.86058 2.86821 Alpha virt. eigenvalues -- 2.88548 2.91389 2.93281 2.94199 2.98426 Alpha virt. eigenvalues -- 3.01108 3.02502 3.03426 3.04453 3.05349 Alpha virt. eigenvalues -- 3.10519 3.13442 3.16016 3.16417 3.18345 Alpha virt. eigenvalues -- 3.20205 3.22513 3.24393 3.26236 3.26961 Alpha virt. eigenvalues -- 3.29525 3.29989 3.30951 3.32320 3.32780 Alpha virt. eigenvalues -- 3.35382 3.38149 3.39645 3.39674 3.42789 Alpha virt. eigenvalues -- 3.44918 3.45084 3.45926 3.47053 3.47653 Alpha virt. eigenvalues -- 3.48298 3.50382 3.50927 3.53187 3.53708 Alpha virt. eigenvalues -- 3.55388 3.56857 3.57591 3.58421 3.59184 Alpha virt. eigenvalues -- 3.59511 3.61341 3.62562 3.62996 3.64369 Alpha virt. eigenvalues -- 3.66774 3.68475 3.69281 3.71810 3.72835 Alpha virt. eigenvalues -- 3.74230 3.75041 3.75286 3.77664 3.79633 Alpha virt. eigenvalues -- 3.80697 3.81713 3.82987 3.84928 3.87371 Alpha virt. eigenvalues -- 3.90568 3.91031 3.91352 3.92287 3.94155 Alpha virt. eigenvalues -- 3.94518 3.94906 3.98767 4.00066 4.00756 Alpha virt. eigenvalues -- 4.01899 4.02824 4.04201 4.06247 4.07145 Alpha virt. eigenvalues -- 4.08462 4.10049 4.10191 4.11429 4.12768 Alpha virt. eigenvalues -- 4.13252 4.14459 4.15323 4.17827 4.19093 Alpha virt. eigenvalues -- 4.19222 4.21037 4.23289 4.24802 4.27681 Alpha virt. eigenvalues -- 4.28157 4.29996 4.31561 4.32770 4.33832 Alpha virt. eigenvalues -- 4.35428 4.36303 4.37064 4.38854 4.42745 Alpha virt. eigenvalues -- 4.43921 4.45360 4.45739 4.47105 4.48476 Alpha virt. eigenvalues -- 4.50054 4.52093 4.52671 4.54535 4.54780 Alpha virt. eigenvalues -- 4.56438 4.58339 4.60371 4.60730 4.62275 Alpha virt. eigenvalues -- 4.63026 4.63903 4.65431 4.67293 4.67379 Alpha virt. eigenvalues -- 4.71936 4.72565 4.74411 4.75915 4.79369 Alpha virt. eigenvalues -- 4.80465 4.82529 4.84204 4.89059 4.90194 Alpha virt. eigenvalues -- 4.91679 4.93056 4.93602 4.95699 4.96559 Alpha virt. eigenvalues -- 4.99221 4.99944 5.02018 5.02965 5.04642 Alpha virt. eigenvalues -- 5.04974 5.06703 5.09107 5.11148 5.12327 Alpha virt. eigenvalues -- 5.14063 5.14956 5.16842 5.18205 5.19536 Alpha virt. eigenvalues -- 5.20472 5.22260 5.22642 5.23717 5.23784 Alpha virt. eigenvalues -- 5.27694 5.30317 5.31722 5.34412 5.35781 Alpha virt. eigenvalues -- 5.39259 5.40519 5.44440 5.45649 5.47699 Alpha virt. eigenvalues -- 5.48410 5.52462 5.53292 5.56518 5.60128 Alpha virt. eigenvalues -- 5.62050 5.64449 5.66020 5.67887 5.74044 Alpha virt. eigenvalues -- 5.78177 5.80182 5.83064 5.84550 5.87505 Alpha virt. eigenvalues -- 5.89166 5.91609 5.92675 5.94409 5.96020 Alpha virt. eigenvalues -- 5.97533 6.00236 6.05501 6.07220 6.13879 Alpha virt. eigenvalues -- 6.18542 6.21286 6.23273 6.23850 6.25580 Alpha virt. eigenvalues -- 6.29734 6.31783 6.34620 6.36954 6.41580 Alpha virt. eigenvalues -- 6.44226 6.47473 6.49077 6.49690 6.53767 Alpha virt. eigenvalues -- 6.55055 6.57785 6.59414 6.61826 6.63570 Alpha virt. eigenvalues -- 6.65071 6.68758 6.69414 6.72071 6.75833 Alpha virt. eigenvalues -- 6.77983 6.78230 6.80937 6.88729 6.91667 Alpha virt. eigenvalues -- 6.92465 6.94340 6.98242 6.99534 7.01987 Alpha virt. eigenvalues -- 7.02999 7.08299 7.11360 7.16717 7.19039 Alpha virt. eigenvalues -- 7.20471 7.26310 7.29399 7.31694 7.35772 Alpha virt. eigenvalues -- 7.39687 7.45622 7.47729 7.58432 7.75622 Alpha virt. eigenvalues -- 7.80802 7.86731 7.96804 8.21334 8.31852 Alpha virt. eigenvalues -- 8.36849 13.42961 14.98396 15.20272 15.52954 Alpha virt. eigenvalues -- 17.33430 17.74059 17.78632 18.17294 18.94795 Beta occ. eigenvalues -- -19.36032 -19.31846 -19.31584 -19.30141 -10.35585 Beta occ. eigenvalues -- -10.35039 -10.30508 -10.28913 -10.28631 -1.27616 Beta occ. eigenvalues -- -1.24278 -1.02996 -0.96649 -0.87733 -0.84841 Beta occ. eigenvalues -- -0.80472 -0.70817 -0.69151 -0.64719 -0.60648 Beta occ. eigenvalues -- -0.58581 -0.57325 -0.56105 -0.53872 -0.52442 Beta occ. eigenvalues -- -0.50321 -0.49386 -0.48915 -0.47632 -0.47446 Beta occ. eigenvalues -- -0.45286 -0.43403 -0.42172 -0.39888 -0.36009 Beta occ. eigenvalues -- -0.34480 Beta virt. eigenvalues -- -0.02763 0.02661 0.03279 0.03782 0.04329 Beta virt. eigenvalues -- 0.05154 0.05605 0.05764 0.06717 0.07514 Beta virt. eigenvalues -- 0.08046 0.08122 0.09093 0.10169 0.10693 Beta virt. eigenvalues -- 0.11487 0.11632 0.12068 0.12678 0.12813 Beta virt. eigenvalues -- 0.13514 0.13656 0.13807 0.14624 0.15235 Beta virt. eigenvalues -- 0.15265 0.15838 0.16351 0.16476 0.17004 Beta virt. eigenvalues -- 0.18272 0.18743 0.18955 0.19909 0.20095 Beta virt. eigenvalues -- 0.20190 0.20812 0.21331 0.21831 0.22091 Beta virt. eigenvalues -- 0.23324 0.23737 0.24082 0.24535 0.25148 Beta virt. eigenvalues -- 0.25491 0.26010 0.26353 0.26748 0.27686 Beta virt. eigenvalues -- 0.27955 0.28737 0.28965 0.29162 0.29874 Beta virt. eigenvalues -- 0.30118 0.30844 0.32503 0.32787 0.33040 Beta virt. eigenvalues -- 0.33567 0.33889 0.34220 0.34303 0.34744 Beta virt. eigenvalues -- 0.36028 0.36136 0.36312 0.36851 0.37912 Beta virt. eigenvalues -- 0.38163 0.38260 0.38595 0.39421 0.39593 Beta virt. eigenvalues -- 0.40212 0.40603 0.41011 0.41138 0.41499 Beta virt. eigenvalues -- 0.42395 0.43170 0.43373 0.44124 0.44596 Beta virt. eigenvalues -- 0.44777 0.45297 0.45539 0.45734 0.46355 Beta virt. eigenvalues -- 0.46597 0.47102 0.47826 0.48031 0.48592 Beta virt. eigenvalues -- 0.48698 0.49932 0.50461 0.50587 0.51117 Beta virt. eigenvalues -- 0.51963 0.52602 0.53277 0.53737 0.53930 Beta virt. eigenvalues -- 0.55849 0.56206 0.56865 0.57285 0.57689 Beta virt. eigenvalues -- 0.58246 0.58894 0.59451 0.59630 0.60839 Beta virt. eigenvalues -- 0.61598 0.62567 0.63407 0.63619 0.64083 Beta virt. eigenvalues -- 0.64768 0.65111 0.66969 0.67580 0.68891 Beta virt. eigenvalues -- 0.70371 0.70705 0.71178 0.72149 0.72575 Beta virt. eigenvalues -- 0.73456 0.74126 0.74829 0.75017 0.75427 Beta virt. eigenvalues -- 0.75982 0.76500 0.77307 0.77591 0.79001 Beta virt. eigenvalues -- 0.79420 0.79507 0.80304 0.80796 0.81644 Beta virt. eigenvalues -- 0.82305 0.83036 0.83620 0.84300 0.84822 Beta virt. eigenvalues -- 0.86066 0.86688 0.87353 0.87745 0.88353 Beta virt. eigenvalues -- 0.88644 0.89136 0.89432 0.90535 0.91184 Beta virt. eigenvalues -- 0.91699 0.92234 0.92376 0.93521 0.94858 Beta virt. eigenvalues -- 0.95336 0.95711 0.96202 0.96533 0.96688 Beta virt. eigenvalues -- 0.98354 0.98517 0.99565 0.99966 1.00372 Beta virt. eigenvalues -- 1.01056 1.01245 1.02053 1.02230 1.02699 Beta virt. eigenvalues -- 1.03479 1.04197 1.05041 1.05624 1.06458 Beta virt. eigenvalues -- 1.06813 1.07512 1.07827 1.08548 1.08870 Beta virt. eigenvalues -- 1.09844 1.10628 1.11248 1.12187 1.12565 Beta virt. eigenvalues -- 1.13424 1.14364 1.15121 1.15589 1.16940 Beta virt. eigenvalues -- 1.16992 1.17649 1.18861 1.19562 1.19642 Beta virt. eigenvalues -- 1.20628 1.21012 1.21703 1.23349 1.25099 Beta virt. eigenvalues -- 1.25554 1.26515 1.27155 1.28025 1.28477 Beta virt. eigenvalues -- 1.29563 1.30249 1.31315 1.32006 1.32918 Beta virt. eigenvalues -- 1.33311 1.33949 1.34939 1.35529 1.37135 Beta virt. eigenvalues -- 1.37846 1.38732 1.39345 1.40067 1.41477 Beta virt. eigenvalues -- 1.41767 1.42233 1.42855 1.43763 1.44426 Beta virt. eigenvalues -- 1.45219 1.45948 1.47638 1.48110 1.48670 Beta virt. eigenvalues -- 1.49388 1.49704 1.50290 1.51206 1.52101 Beta virt. eigenvalues -- 1.52836 1.53134 1.54552 1.55095 1.55595 Beta virt. eigenvalues -- 1.56510 1.57186 1.57900 1.58558 1.59509 Beta virt. eigenvalues -- 1.59985 1.60529 1.61512 1.62093 1.62529 Beta virt. eigenvalues -- 1.63648 1.64027 1.65566 1.66167 1.67233 Beta virt. eigenvalues -- 1.68352 1.68781 1.69297 1.69499 1.70260 Beta virt. eigenvalues -- 1.71266 1.71890 1.74579 1.74833 1.75649 Beta virt. eigenvalues -- 1.76106 1.76926 1.77494 1.78313 1.78911 Beta virt. eigenvalues -- 1.80197 1.81300 1.81812 1.83290 1.84297 Beta virt. eigenvalues -- 1.84446 1.85973 1.86103 1.87271 1.87947 Beta virt. eigenvalues -- 1.88784 1.90405 1.91015 1.92688 1.93439 Beta virt. eigenvalues -- 1.93990 1.94949 1.96683 1.97496 1.98873 Beta virt. eigenvalues -- 1.99840 2.00548 2.02968 2.03617 2.03766 Beta virt. eigenvalues -- 2.05197 2.06543 2.06798 2.08048 2.09548 Beta virt. eigenvalues -- 2.10221 2.10485 2.10744 2.11852 2.12905 Beta virt. eigenvalues -- 2.13786 2.14127 2.15698 2.16531 2.17848 Beta virt. eigenvalues -- 2.18622 2.19851 2.20897 2.21571 2.21963 Beta virt. eigenvalues -- 2.23545 2.24467 2.25262 2.26519 2.28311 Beta virt. eigenvalues -- 2.28810 2.30471 2.32781 2.33494 2.35175 Beta virt. eigenvalues -- 2.36829 2.37280 2.37730 2.40132 2.42207 Beta virt. eigenvalues -- 2.42960 2.43856 2.44521 2.45651 2.48099 Beta virt. eigenvalues -- 2.48462 2.49223 2.51292 2.51778 2.54267 Beta virt. eigenvalues -- 2.55901 2.57005 2.57391 2.60045 2.60505 Beta virt. eigenvalues -- 2.63862 2.65683 2.67171 2.68798 2.69559 Beta virt. eigenvalues -- 2.71243 2.72515 2.74219 2.74929 2.77463 Beta virt. eigenvalues -- 2.80348 2.81186 2.81881 2.83194 2.86219 Beta virt. eigenvalues -- 2.87294 2.88778 2.91538 2.93422 2.94498 Beta virt. eigenvalues -- 2.98472 3.01310 3.02838 3.03722 3.04631 Beta virt. eigenvalues -- 3.05876 3.10575 3.13529 3.16131 3.16714 Beta virt. eigenvalues -- 3.18563 3.20305 3.22630 3.24485 3.26411 Beta virt. eigenvalues -- 3.27491 3.29713 3.30057 3.31348 3.32683 Beta virt. eigenvalues -- 3.33194 3.35434 3.38474 3.39750 3.39988 Beta virt. eigenvalues -- 3.43000 3.44990 3.45168 3.45978 3.47084 Beta virt. eigenvalues -- 3.47675 3.48393 3.50450 3.50964 3.53376 Beta virt. eigenvalues -- 3.53847 3.55459 3.56983 3.57688 3.58497 Beta virt. eigenvalues -- 3.59245 3.59593 3.61411 3.62605 3.63059 Beta virt. eigenvalues -- 3.64425 3.66821 3.68533 3.69310 3.71911 Beta virt. eigenvalues -- 3.72857 3.74283 3.75097 3.75317 3.77692 Beta virt. eigenvalues -- 3.79715 3.80717 3.81751 3.83046 3.84955 Beta virt. eigenvalues -- 3.87452 3.90620 3.91060 3.91408 3.92367 Beta virt. eigenvalues -- 3.94194 3.94549 3.94970 3.98917 4.00126 Beta virt. eigenvalues -- 4.00809 4.01973 4.02901 4.04354 4.06288 Beta virt. eigenvalues -- 4.07266 4.08572 4.10113 4.10237 4.11468 Beta virt. eigenvalues -- 4.12830 4.13300 4.14495 4.15458 4.17880 Beta virt. eigenvalues -- 4.19154 4.19414 4.21080 4.23442 4.24870 Beta virt. eigenvalues -- 4.27903 4.28402 4.30066 4.31895 4.33467 Beta virt. eigenvalues -- 4.34029 4.35529 4.36414 4.37289 4.39526 Beta virt. eigenvalues -- 4.42857 4.44247 4.45439 4.45844 4.47615 Beta virt. eigenvalues -- 4.48734 4.50139 4.52352 4.53130 4.54932 Beta virt. eigenvalues -- 4.56071 4.56539 4.58442 4.60481 4.60866 Beta virt. eigenvalues -- 4.62427 4.63069 4.64312 4.65522 4.67372 Beta virt. eigenvalues -- 4.67515 4.72625 4.72797 4.74695 4.76341 Beta virt. eigenvalues -- 4.79439 4.80606 4.82738 4.84353 4.89369 Beta virt. eigenvalues -- 4.90279 4.91892 4.93196 4.93940 4.95936 Beta virt. eigenvalues -- 4.96606 4.99299 5.00042 5.02161 5.03049 Beta virt. eigenvalues -- 5.04683 5.05026 5.06745 5.09233 5.11192 Beta virt. eigenvalues -- 5.12356 5.14094 5.15105 5.16898 5.18245 Beta virt. eigenvalues -- 5.19569 5.20502 5.22315 5.22666 5.23777 Beta virt. eigenvalues -- 5.23819 5.27763 5.30344 5.31780 5.34469 Beta virt. eigenvalues -- 5.35840 5.39346 5.40554 5.44500 5.45690 Beta virt. eigenvalues -- 5.47729 5.48445 5.52492 5.53351 5.56585 Beta virt. eigenvalues -- 5.60201 5.62081 5.64522 5.66090 5.68012 Beta virt. eigenvalues -- 5.74328 5.78364 5.80963 5.83123 5.84694 Beta virt. eigenvalues -- 5.87572 5.89689 5.91695 5.93191 5.94443 Beta virt. eigenvalues -- 5.96090 5.98848 6.00916 6.06752 6.07458 Beta virt. eigenvalues -- 6.13983 6.18720 6.24160 6.25047 6.25745 Beta virt. eigenvalues -- 6.28237 6.29967 6.32324 6.35583 6.37512 Beta virt. eigenvalues -- 6.42576 6.45097 6.47782 6.49299 6.51726 Beta virt. eigenvalues -- 6.54222 6.55675 6.58264 6.59703 6.63527 Beta virt. eigenvalues -- 6.63824 6.66905 6.69034 6.69936 6.73395 Beta virt. eigenvalues -- 6.75972 6.80161 6.83669 6.84134 6.88852 Beta virt. eigenvalues -- 6.92270 6.93242 6.94710 6.98833 7.02305 Beta virt. eigenvalues -- 7.03487 7.04912 7.08487 7.11649 7.19331 Beta virt. eigenvalues -- 7.20192 7.22385 7.27385 7.31532 7.32220 Beta virt. eigenvalues -- 7.35932 7.41211 7.46139 7.50244 7.58485 Beta virt. eigenvalues -- 7.75643 7.81785 7.86776 7.98034 8.21355 Beta virt. eigenvalues -- 8.32846 8.36884 13.45840 14.98751 15.21316 Beta virt. eigenvalues -- 15.52963 17.33440 17.74083 17.78625 18.17295 Beta virt. eigenvalues -- 18.94801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360158 0.410925 -0.007325 -0.000228 0.014201 -0.001865 2 C 0.410925 6.248885 0.387054 0.437017 -0.254833 -0.111295 3 H -0.007325 0.387054 0.445932 -0.020930 -0.020376 -0.017393 4 H -0.000228 0.437017 -0.020930 0.373585 -0.053353 -0.012740 5 C 0.014201 -0.254833 -0.020376 -0.053353 5.699391 0.344971 6 H -0.001865 -0.111295 -0.017393 -0.012740 0.344971 0.529708 7 C -0.002527 0.104705 -0.016996 0.003605 -0.151663 -0.013931 8 H 0.001177 -0.052578 -0.025586 -0.004965 -0.032161 0.029100 9 H -0.007871 -0.013092 -0.012555 0.005810 -0.021141 -0.012736 10 C -0.000259 -0.033712 0.000204 0.000523 0.014808 -0.004958 11 H -0.000844 -0.000893 0.000132 0.000630 0.003406 -0.006100 12 C 0.000770 -0.005781 0.000981 -0.000790 -0.027022 0.007384 13 H -0.000019 0.001116 0.000413 0.000132 -0.000596 -0.000718 14 H 0.000311 -0.000483 0.000082 -0.000226 0.006156 0.001091 15 H 0.000159 -0.000010 -0.000069 -0.000072 -0.000187 0.000514 16 O -0.005181 0.089522 0.028414 0.006085 -0.098578 -0.047705 17 O -0.001035 -0.037352 0.004238 -0.016482 -0.032682 -0.001895 18 H -0.001395 0.018224 0.002139 0.008050 -0.033763 0.006823 19 O -0.000268 0.002544 0.001378 -0.000024 -0.001485 -0.027529 20 O 0.000061 -0.000918 -0.000068 0.000019 -0.000514 0.005134 7 8 9 10 11 12 1 H -0.002527 0.001177 -0.007871 -0.000259 -0.000844 0.000770 2 C 0.104705 -0.052578 -0.013092 -0.033712 -0.000893 -0.005781 3 H -0.016996 -0.025586 -0.012555 0.000204 0.000132 0.000981 4 H 0.003605 -0.004965 0.005810 0.000523 0.000630 -0.000790 5 C -0.151663 -0.032161 -0.021141 0.014808 0.003406 -0.027022 6 H -0.013931 0.029100 -0.012736 -0.004958 -0.006100 0.007384 7 C 5.945654 0.324551 0.314787 -0.083174 -0.024893 0.060602 8 H 0.324551 0.528178 -0.016148 -0.018924 -0.012919 -0.006990 9 H 0.314787 -0.016148 0.586455 -0.048995 0.044891 -0.082298 10 C -0.083174 -0.018924 -0.048995 5.883049 0.285930 -0.286986 11 H -0.024893 -0.012919 0.044891 0.285930 0.610683 -0.172270 12 C 0.060602 -0.006990 -0.082298 -0.286986 -0.172270 6.315454 13 H 0.009037 -0.009450 0.002763 0.009306 0.010807 0.388662 14 H -0.029268 -0.006383 -0.032507 -0.035451 -0.019584 0.408620 15 H -0.009967 0.004660 -0.008941 -0.044809 -0.041754 0.460327 16 O 0.029082 -0.004687 -0.008786 0.004272 -0.022892 0.003304 17 O -0.020389 -0.006337 -0.001847 -0.001803 0.002662 0.001153 18 H 0.002271 -0.001077 0.000281 0.001095 0.000575 0.000277 19 O 0.016131 -0.004934 -0.003313 -0.043761 -0.050140 0.074276 20 O -0.022778 -0.004035 -0.001636 -0.146618 0.080882 0.014776 13 14 15 16 17 18 1 H -0.000019 0.000311 0.000159 -0.005181 -0.001035 -0.001395 2 C 0.001116 -0.000483 -0.000010 0.089522 -0.037352 0.018224 3 H 0.000413 0.000082 -0.000069 0.028414 0.004238 0.002139 4 H 0.000132 -0.000226 -0.000072 0.006085 -0.016482 0.008050 5 C -0.000596 0.006156 -0.000187 -0.098578 -0.032682 -0.033763 6 H -0.000718 0.001091 0.000514 -0.047705 -0.001895 0.006823 7 C 0.009037 -0.029268 -0.009967 0.029082 -0.020389 0.002271 8 H -0.009450 -0.006383 0.004660 -0.004687 -0.006337 -0.001077 9 H 0.002763 -0.032507 -0.008941 -0.008786 -0.001847 0.000281 10 C 0.009306 -0.035451 -0.044809 0.004272 -0.001803 0.001095 11 H 0.010807 -0.019584 -0.041754 -0.022892 0.002662 0.000575 12 C 0.388662 0.408620 0.460327 0.003304 0.001153 0.000277 13 H 0.358323 -0.007352 -0.008086 -0.000443 0.000128 -0.000010 14 H -0.007352 0.441041 -0.014467 0.002043 0.000085 0.000048 15 H -0.008086 -0.014467 0.385109 -0.000436 0.000094 -0.000001 16 O -0.000443 0.002043 -0.000436 8.668153 -0.209605 0.043022 17 O 0.000128 0.000085 0.000094 -0.209605 8.472943 0.177578 18 H -0.000010 0.000048 -0.000001 0.043022 0.177578 0.598744 19 O -0.003656 0.031114 0.003379 -0.002899 -0.001159 0.000062 20 O -0.001973 0.012338 -0.011976 0.000337 0.000468 0.000031 19 20 1 H -0.000268 0.000061 2 C 0.002544 -0.000918 3 H 0.001378 -0.000068 4 H -0.000024 0.000019 5 C -0.001485 -0.000514 6 H -0.027529 0.005134 7 C 0.016131 -0.022778 8 H -0.004934 -0.004035 9 H -0.003313 -0.001636 10 C -0.043761 -0.146618 11 H -0.050140 0.080882 12 C 0.074276 0.014776 13 H -0.003656 -0.001973 14 H 0.031114 0.012338 15 H 0.003379 -0.011976 16 O -0.002899 0.000337 17 O -0.001159 0.000468 18 H 0.000062 0.000031 19 O 8.533464 -0.305423 20 O -0.305423 8.785632 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000417 -0.001666 -0.001000 0.000548 0.000912 0.000538 2 C -0.001666 0.020473 0.008665 -0.003248 -0.008738 -0.006547 3 H -0.001000 0.008665 0.005746 -0.001308 -0.004765 -0.002358 4 H 0.000548 -0.003248 -0.001308 0.000448 0.001721 0.000854 5 C 0.000912 -0.008738 -0.004765 0.001721 0.015265 0.001248 6 H 0.000538 -0.006547 -0.002358 0.000854 0.001248 0.007741 7 C 0.000026 0.005564 -0.000218 0.000152 -0.007062 -0.007376 8 H 0.000125 0.001969 -0.000493 0.000203 -0.004269 -0.000693 9 H -0.000236 -0.012408 -0.001943 -0.000099 0.008865 0.006998 10 C 0.000519 -0.005848 -0.002234 0.000562 -0.002431 0.002324 11 H -0.000022 -0.001938 -0.000057 -0.000085 -0.003086 0.003122 12 C -0.000071 0.001857 -0.000074 0.000153 -0.000508 -0.001713 13 H -0.000016 0.000074 0.000104 -0.000020 0.000380 -0.000029 14 H 0.000013 0.000332 -0.000046 0.000031 -0.000952 -0.000248 15 H -0.000002 0.000111 -0.000033 0.000023 0.000495 -0.000018 16 O 0.000093 0.000202 -0.000354 0.000069 0.000121 -0.000596 17 O 0.000014 -0.000048 -0.000137 0.000086 -0.000458 0.000153 18 H 0.000011 -0.000364 -0.000100 0.000027 0.000107 0.000113 19 O -0.000310 0.001832 0.000659 -0.000175 0.000659 -0.003937 20 O 0.000052 -0.000795 -0.000099 -0.000024 -0.002678 0.001658 7 8 9 10 11 12 1 H 0.000026 0.000125 -0.000236 0.000519 -0.000022 -0.000071 2 C 0.005564 0.001969 -0.012408 -0.005848 -0.001938 0.001857 3 H -0.000218 -0.000493 -0.001943 -0.002234 -0.000057 -0.000074 4 H 0.000152 0.000203 -0.000099 0.000562 -0.000085 0.000153 5 C -0.007062 -0.004269 0.008865 -0.002431 -0.003086 -0.000508 6 H -0.007376 -0.000693 0.006998 0.002324 0.003122 -0.001713 7 C 0.041355 -0.002942 -0.012436 -0.022685 -0.001719 -0.001714 8 H -0.002942 0.001259 0.007725 0.000916 0.004641 -0.007508 9 H -0.012436 0.007725 -0.001894 -0.004953 -0.003179 0.012787 10 C -0.022685 0.000916 -0.004953 -0.035360 -0.005906 0.036203 11 H -0.001719 0.004641 -0.003179 -0.005906 -0.000127 0.018227 12 C -0.001714 -0.007508 0.012787 0.036203 0.018227 -0.020890 13 H -0.000468 0.000361 -0.001404 -0.008902 -0.003365 0.010774 14 H 0.003837 -0.000226 0.002489 0.008580 0.003106 -0.013229 15 H -0.002185 -0.001267 0.001164 0.012749 0.003776 -0.009027 16 O 0.000588 -0.000443 0.000644 -0.000545 -0.000068 -0.000213 17 O 0.000128 -0.000013 0.000092 0.000551 0.000044 -0.000046 18 H 0.000066 -0.000010 0.000031 0.000131 0.000015 -0.000008 19 O 0.018766 0.001247 -0.004845 0.024657 -0.012392 -0.027068 20 O -0.000388 -0.000231 0.000457 -0.006521 0.003480 0.006841 13 14 15 16 17 18 1 H -0.000016 0.000013 -0.000002 0.000093 0.000014 0.000011 2 C 0.000074 0.000332 0.000111 0.000202 -0.000048 -0.000364 3 H 0.000104 -0.000046 -0.000033 -0.000354 -0.000137 -0.000100 4 H -0.000020 0.000031 0.000023 0.000069 0.000086 0.000027 5 C 0.000380 -0.000952 0.000495 0.000121 -0.000458 0.000107 6 H -0.000029 -0.000248 -0.000018 -0.000596 0.000153 0.000113 7 C -0.000468 0.003837 -0.002185 0.000588 0.000128 0.000066 8 H 0.000361 -0.000226 -0.001267 -0.000443 -0.000013 -0.000010 9 H -0.001404 0.002489 0.001164 0.000644 0.000092 0.000031 10 C -0.008902 0.008580 0.012749 -0.000545 0.000551 0.000131 11 H -0.003365 0.003106 0.003776 -0.000068 0.000044 0.000015 12 C 0.010774 -0.013229 -0.009027 -0.000213 -0.000046 -0.000008 13 H -0.002580 0.001704 0.003016 0.000036 -0.000021 -0.000002 14 H 0.001704 -0.000247 -0.003178 -0.000048 0.000002 0.000000 15 H 0.003016 -0.003178 -0.005334 -0.000042 0.000012 0.000000 16 O 0.000036 -0.000048 -0.000042 0.000762 0.000002 -0.000032 17 O -0.000021 0.000002 0.000012 0.000002 -0.000146 0.000085 18 H -0.000002 0.000000 0.000000 -0.000032 0.000085 -0.000030 19 O 0.001157 0.001154 -0.008846 0.000566 -0.000313 -0.000037 20 O 0.000389 -0.002757 0.005189 -0.000285 0.000075 0.000013 19 20 1 H -0.000310 0.000052 2 C 0.001832 -0.000795 3 H 0.000659 -0.000099 4 H -0.000175 -0.000024 5 C 0.000659 -0.002678 6 H -0.003937 0.001658 7 C 0.018766 -0.000388 8 H 0.001247 -0.000231 9 H -0.004845 0.000457 10 C 0.024657 -0.006521 11 H -0.012392 0.003480 12 C -0.027068 0.006841 13 H 0.001157 0.000389 14 H 0.001154 -0.002757 15 H -0.008846 0.005189 16 O 0.000566 -0.000285 17 O -0.000313 0.000075 18 H -0.000037 0.000013 19 O 0.453384 -0.160009 20 O -0.160009 0.864954 Mulliken charges and spin densities: 1 2 1 H 0.241055 -0.000056 2 C -1.189045 -0.000521 3 H 0.250331 -0.000047 4 H 0.274353 -0.000084 5 C 0.645423 -0.005175 6 H 0.334140 0.001233 7 C -0.434838 0.011288 8 H 0.319509 0.000350 9 H 0.316879 -0.002145 10 C 0.550262 -0.008193 11 H 0.311692 0.004466 12 C -1.154448 0.004775 13 H 0.251616 0.001188 14 H 0.242791 0.000316 15 H 0.286534 -0.003399 16 O -0.473023 0.000458 17 O -0.328760 0.000061 18 H 0.177024 0.000015 19 O -0.217755 0.286149 20 O -0.403740 0.709321 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.423306 -0.000708 5 C 0.979563 -0.003942 7 C 0.201549 0.009494 10 C 0.861955 -0.003727 12 C -0.373507 0.002880 16 O -0.473023 0.000458 17 O -0.151736 0.000076 19 O -0.217755 0.286149 20 O -0.403740 0.709321 APT charges: 1 1 H 0.006091 2 C -0.021786 3 H -0.007561 4 H -0.005037 5 C 0.449384 6 H -0.027819 7 C 0.010714 8 H 0.002781 9 H -0.001081 10 C 0.420194 11 H -0.007697 12 C -0.016151 13 H 0.012518 14 H 0.000212 15 H 0.009934 16 O -0.329857 17 O -0.305372 18 H 0.244515 19 O -0.332430 20 O -0.101553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.028293 5 C 0.421565 7 C 0.012414 10 C 0.412497 12 C 0.006513 16 O -0.329857 17 O -0.060856 19 O -0.332430 20 O -0.101553 Electronic spatial extent (au): = 1561.7917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1732 Y= -3.2515 Z= 0.8509 Tot= 4.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1178 YY= -57.5148 ZZ= -55.1719 XY= 3.1999 XZ= -3.1790 YZ= 0.9446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4837 YY= -2.9133 ZZ= -0.5704 XY= 3.1999 XZ= -3.1790 YZ= 0.9446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.6274 YYY= 4.8927 ZZZ= 1.3826 XYY= 1.3871 XXY= -3.6418 XXZ= 16.2837 XZZ= 3.8719 YZZ= 1.0840 YYZ= 0.7165 XYZ= -2.1156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.8140 YYYY= -392.1489 ZZZZ= -254.9840 XXXY= 55.8070 XXXZ= 45.5073 YYYX= 1.2139 YYYZ= -0.8976 ZZZX= 16.1685 ZZZY= 0.9601 XXYY= -298.3746 XXZZ= -257.5112 YYZZ= -105.2191 XXYZ= 16.0670 YYXZ= 4.8443 ZZXY= 6.2310 N-N= 4.925395841081D+02 E-N=-2.152051502009D+03 KE= 4.950195802695D+02 Exact polarizability: 95.104 -1.475 83.481 -1.263 -0.892 73.740 Approx polarizability: 89.014 -1.654 90.562 0.828 -0.957 82.415 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00663 -0.00237 -0.00221 2 C(13) 0.00003 0.02875 0.01026 0.00959 3 H(1) 0.00003 0.13046 0.04655 0.04352 4 H(1) 0.00001 0.05539 0.01976 0.01847 5 C(13) 0.00032 0.36136 0.12894 0.12054 6 H(1) 0.00012 0.55742 0.19890 0.18594 7 C(13) 0.00005 0.05119 0.01827 0.01707 8 H(1) -0.00036 -1.62261 -0.57899 -0.54124 9 H(1) -0.00017 -0.75805 -0.27049 -0.25286 10 C(13) -0.01010 -11.35885 -4.05312 -3.78891 11 H(1) 0.00301 13.43719 4.79472 4.48216 12 C(13) 0.00570 6.40365 2.28498 2.13603 13 H(1) -0.00011 -0.49748 -0.17751 -0.16594 14 H(1) -0.00020 -0.90328 -0.32231 -0.30130 15 H(1) -0.00029 -1.30822 -0.46681 -0.43638 16 O(17) 0.00069 -0.41827 -0.14925 -0.13952 17 O(17) 0.00002 -0.01466 -0.00523 -0.00489 18 H(1) 0.00000 0.01879 0.00670 0.00627 19 O(17) 0.03988 -24.17553 -8.62643 -8.06409 20 O(17) 0.03972 -24.07605 -8.59093 -8.03091 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001273 -0.000256 -0.001017 2 Atom 0.001813 -0.000463 -0.001350 3 Atom 0.000967 -0.000132 -0.000835 4 Atom 0.001522 -0.000666 -0.000856 5 Atom 0.004752 -0.001594 -0.003158 6 Atom 0.009723 -0.004648 -0.005075 7 Atom 0.001017 0.002852 -0.003869 8 Atom 0.000182 0.000875 -0.001057 9 Atom 0.000048 0.004806 -0.004855 10 Atom -0.004110 -0.001270 0.005381 11 Atom -0.001892 -0.008687 0.010579 12 Atom 0.004717 -0.005401 0.000685 13 Atom -0.002669 -0.000124 0.002793 14 Atom -0.004134 0.007041 -0.002907 15 Atom -0.004354 0.000265 0.004089 16 Atom 0.003752 -0.002004 -0.001749 17 Atom 0.002414 -0.001576 -0.000838 18 Atom 0.001319 -0.000747 -0.000572 19 Atom 0.668830 0.118292 -0.787122 20 Atom 1.251853 0.236850 -1.488703 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001536 -0.000721 0.000460 2 Atom -0.001535 -0.000157 0.000121 3 Atom -0.001151 0.000206 -0.000128 4 Atom -0.000666 -0.000194 0.000055 5 Atom -0.003605 0.001616 -0.001176 6 Atom -0.001647 -0.001226 -0.000067 7 Atom -0.007310 0.002797 -0.002509 8 Atom -0.002857 0.001933 -0.002118 9 Atom -0.006352 0.000071 -0.000135 10 Atom -0.007090 0.005804 -0.012085 11 Atom -0.004054 0.011887 -0.004293 12 Atom 0.007555 -0.014739 -0.012821 13 Atom -0.000431 0.000546 -0.004834 14 Atom 0.003365 -0.000897 -0.004128 15 Atom 0.002693 -0.006104 -0.009526 16 Atom -0.002127 0.003476 -0.001184 17 Atom 0.000160 0.000856 0.000100 18 Atom 0.000011 0.000624 0.000003 19 Atom 1.198790 0.071681 0.011120 20 Atom 2.220744 0.055986 0.041714 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.658 -0.235 -0.219 -0.0104 -0.4387 0.8986 1 H(1) Bbb -0.0012 -0.642 -0.229 -0.214 0.5653 0.7386 0.3672 Bcc 0.0024 1.300 0.464 0.434 0.8248 -0.5118 -0.2403 Baa -0.0014 -0.184 -0.066 -0.061 -0.0771 -0.2586 0.9629 2 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.4457 0.8550 0.2653 Bcc 0.0026 0.348 0.124 0.116 0.8919 -0.4496 -0.0493 Baa -0.0009 -0.459 -0.164 -0.153 -0.4424 -0.5799 0.6841 3 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 0.3085 0.6179 0.7232 Bcc 0.0017 0.916 0.327 0.305 0.8421 -0.5310 0.0945 Baa -0.0009 -0.465 -0.166 -0.155 0.0694 -0.0410 0.9968 4 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 0.2716 0.9622 0.0206 Bcc 0.0017 0.920 0.328 0.307 0.9599 -0.2693 -0.0779 Baa -0.0038 -0.512 -0.183 -0.171 0.0883 0.5746 0.8137 5 C(13) Bbb -0.0030 -0.396 -0.141 -0.132 0.4459 0.7076 -0.5481 Bcc 0.0068 0.908 0.324 0.303 0.8907 -0.4112 0.1937 Baa -0.0053 -2.811 -1.003 -0.938 0.1193 0.4140 0.9024 6 H(1) Bbb -0.0047 -2.529 -0.902 -0.843 0.0670 0.9035 -0.4233 Bcc 0.0100 5.339 1.905 1.781 0.9906 -0.1110 -0.0800 Baa -0.0057 -0.759 -0.271 -0.253 0.7381 0.5008 -0.4521 7 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 0.1978 0.4799 0.8547 Bcc 0.0103 1.380 0.493 0.460 -0.6450 0.7203 -0.2552 Baa -0.0025 -1.318 -0.470 -0.440 -0.5035 0.1122 0.8567 8 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 0.6239 0.7332 0.2706 Bcc 0.0048 2.565 0.915 0.856 -0.5977 0.6707 -0.4392 Baa -0.0049 -2.591 -0.925 -0.864 0.0241 0.0298 0.9993 9 H(1) Bbb -0.0044 -2.324 -0.829 -0.775 0.8215 0.5691 -0.0367 Bcc 0.0092 4.915 1.754 1.640 -0.5697 0.8218 -0.0108 Baa -0.0115 -1.545 -0.551 -0.515 0.4330 0.7969 0.4213 10 C(13) Bbb -0.0067 -0.895 -0.319 -0.298 0.8204 -0.1547 -0.5504 Bcc 0.0182 2.439 0.870 0.814 0.3734 -0.5840 0.7208 Baa -0.0108 -5.748 -2.051 -1.917 0.5841 0.7947 -0.1654 11 H(1) Bbb -0.0082 -4.375 -1.561 -1.459 0.6280 -0.5715 -0.5282 Bcc 0.0190 10.123 3.612 3.377 0.5142 -0.2046 0.8329 Baa -0.0164 -2.205 -0.787 -0.736 0.2664 0.6474 0.7141 12 C(13) Bbb -0.0080 -1.069 -0.382 -0.357 0.7202 -0.6261 0.2989 Bcc 0.0244 3.275 1.169 1.092 0.6406 0.4346 -0.6330 Baa -0.0037 -1.982 -0.707 -0.661 0.0203 0.8035 0.5950 13 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.9969 0.0291 -0.0732 Bcc 0.0064 3.434 1.225 1.145 0.0762 -0.5947 0.8004 Baa -0.0051 -2.740 -0.978 -0.914 0.9025 -0.3393 -0.2653 14 H(1) Bbb -0.0043 -2.285 -0.815 -0.762 0.3521 0.2264 0.9082 Bcc 0.0094 5.026 1.793 1.676 0.2481 0.9130 -0.3238 Baa -0.0088 -4.709 -1.680 -1.571 0.5753 0.5044 0.6440 15 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.7482 -0.6425 -0.1651 Bcc 0.0141 7.547 2.693 2.517 -0.3305 -0.5768 0.7470 Baa -0.0035 0.250 0.089 0.083 -0.3856 0.1739 0.9061 16 O(17) Bbb -0.0027 0.196 0.070 0.065 0.3319 0.9425 -0.0396 Bcc 0.0062 -0.446 -0.159 -0.149 0.8609 -0.2855 0.4212 Baa -0.0016 0.115 0.041 0.038 -0.0151 0.9932 -0.1154 17 O(17) Bbb -0.0010 0.076 0.027 0.025 -0.2437 0.1083 0.9638 Bcc 0.0026 -0.191 -0.068 -0.064 0.9697 0.0427 0.2404 Baa -0.0008 -0.405 -0.145 -0.135 -0.2878 0.0108 0.9576 18 H(1) Bbb -0.0007 -0.399 -0.142 -0.133 -0.0018 0.9999 -0.0119 Bcc 0.0015 0.804 0.287 0.268 0.9577 0.0051 0.2877 Baa -0.8557 61.920 22.094 20.654 -0.5583 0.6817 0.4728 19 O(17) Bbb -0.7695 55.678 19.867 18.572 0.2765 -0.3844 0.8808 Bcc 1.6252 -117.598 -41.962 -39.226 0.7822 0.6225 0.0261 Baa -1.5338 110.982 39.601 37.020 -0.6232 0.7804 0.0518 20 O(17) Bbb -1.4897 107.791 38.463 35.955 0.0202 -0.0502 0.9985 Bcc 3.0234 -218.773 -78.064 -72.975 0.7818 0.6233 0.0155 --------------------------------------------------------------------------------- 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 --- -4.0803 -0.0006 -0.0001 0.0010 3.7721 4.3351 Low frequencies --- 41.6381 77.9095 91.6444 Diagonal vibrational polarizability: 14.4775487 34.6191443 48.9444458 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 -- 41.6175 77.9087 91.6435 Red. masses -- 5.0913 6.7757 3.2441 Frc consts -- 0.0052 0.0242 0.0161 IR Inten -- 0.9820 0.5792 2.3580 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.27 -0.20 0.12 -0.24 0.22 0.25 -0.12 0.08 2 6 -0.05 0.12 -0.16 0.07 -0.12 0.18 0.13 -0.07 0.10 3 1 -0.06 0.01 -0.28 -0.03 -0.03 0.32 0.04 -0.04 0.17 4 1 -0.04 0.11 -0.11 0.11 -0.19 0.17 0.15 -0.08 0.19 5 6 0.01 0.08 0.02 0.06 0.02 -0.02 0.05 -0.05 -0.07 6 1 0.00 0.18 0.13 0.16 -0.05 -0.13 0.14 -0.06 -0.13 7 6 0.00 0.08 -0.01 0.01 0.09 -0.06 0.00 -0.02 -0.20 8 1 0.00 0.07 -0.01 -0.03 0.04 -0.08 -0.05 -0.16 -0.30 9 1 0.00 0.08 -0.01 0.00 0.13 -0.09 -0.05 0.12 -0.30 10 6 0.00 0.09 -0.03 0.00 0.06 -0.02 0.06 0.02 -0.07 11 1 0.02 0.18 -0.15 -0.03 -0.01 0.08 0.18 0.04 -0.15 12 6 0.07 0.13 0.16 0.00 -0.04 -0.14 0.13 0.09 0.14 13 1 0.14 0.29 0.20 -0.02 -0.13 -0.17 0.27 0.15 0.12 14 1 0.06 0.03 0.30 0.05 0.02 -0.24 0.02 0.05 0.24 15 1 0.05 0.12 0.11 -0.03 -0.08 -0.10 0.17 0.11 0.22 16 8 0.09 -0.10 0.08 -0.01 0.12 -0.05 -0.11 -0.02 -0.03 17 8 0.14 -0.11 0.18 0.24 -0.11 -0.06 -0.11 0.01 0.07 18 1 0.13 -0.21 0.10 0.11 -0.22 0.14 -0.14 0.05 0.18 19 8 -0.10 -0.09 -0.08 0.03 0.19 0.03 -0.10 -0.01 -0.03 20 8 -0.17 -0.14 -0.17 -0.39 -0.16 0.10 -0.02 0.04 0.06 4 5 6 A A A Frequencies -- 112.6778 180.0131 227.6764 Red. masses -- 6.7429 3.5229 1.0846 Frc consts -- 0.0504 0.0673 0.0331 IR Inten -- 4.6752 1.7593 47.8675 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 0.16 -0.02 0.08 -0.07 -0.13 -0.37 0.23 2 6 0.01 0.10 0.10 -0.04 -0.15 0.05 0.02 0.00 0.01 3 1 0.04 0.20 0.21 -0.32 -0.31 -0.05 0.31 0.27 0.22 4 1 -0.03 0.12 0.01 0.12 -0.33 0.26 -0.13 0.08 -0.39 5 6 -0.05 0.11 -0.03 0.08 0.01 0.06 0.00 0.00 0.00 6 1 -0.06 0.04 -0.11 0.18 0.07 0.09 0.01 0.00 0.01 7 6 -0.01 0.05 -0.02 0.00 0.10 -0.01 0.00 0.00 -0.01 8 1 0.03 0.07 -0.02 -0.06 0.09 0.00 -0.02 0.00 -0.01 9 1 0.04 0.02 -0.02 0.05 0.10 -0.02 0.00 0.01 -0.01 10 6 -0.09 -0.06 -0.03 -0.06 0.04 -0.05 -0.01 0.01 -0.01 11 1 -0.18 0.01 -0.08 -0.16 0.08 -0.07 -0.01 0.01 -0.02 12 6 0.01 -0.17 0.04 0.04 -0.13 -0.05 0.00 0.00 -0.01 13 1 0.09 -0.10 0.05 0.08 -0.03 -0.02 0.00 0.03 0.00 14 1 0.09 -0.23 0.09 0.22 -0.21 -0.02 0.03 -0.03 0.01 15 1 -0.06 -0.27 0.04 -0.08 -0.27 -0.11 -0.01 -0.02 -0.04 16 8 -0.14 0.21 -0.05 0.20 -0.06 0.06 0.03 -0.02 0.01 17 8 0.29 -0.17 -0.01 -0.01 0.11 -0.02 -0.01 0.02 0.04 18 1 0.07 -0.40 0.27 0.12 0.21 -0.22 0.13 -0.23 -0.57 19 8 -0.23 -0.17 -0.03 -0.19 -0.03 -0.04 -0.02 0.00 -0.01 20 8 0.18 0.16 0.00 -0.03 0.10 0.01 -0.01 0.01 0.01 7 8 9 A A A Frequencies -- 238.1277 258.4838 271.5818 Red. masses -- 1.0675 1.8740 1.5142 Frc consts -- 0.0357 0.0738 0.0658 IR Inten -- 0.7066 40.1703 29.9783 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.01 -0.03 0.15 -0.12 0.27 0.33 -0.14 2 6 -0.01 0.00 -0.01 -0.09 -0.07 0.00 0.08 0.08 0.04 3 1 0.00 0.00 -0.01 -0.37 -0.23 -0.09 -0.08 -0.10 -0.11 4 1 -0.01 0.00 -0.02 0.07 -0.24 0.21 0.14 0.10 0.36 5 6 -0.01 -0.01 -0.01 -0.03 0.04 -0.05 0.00 -0.01 0.03 6 1 -0.01 -0.01 -0.02 0.00 0.02 -0.09 -0.01 -0.01 0.04 7 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.05 -0.02 8 1 0.00 0.00 0.00 0.07 0.04 -0.02 -0.03 -0.07 -0.03 9 1 -0.02 0.00 0.00 -0.03 0.03 0.00 0.04 -0.03 -0.05 10 6 0.00 0.00 0.00 0.02 0.01 0.04 -0.01 -0.04 -0.03 11 1 -0.01 0.00 0.01 0.02 0.00 0.06 0.02 -0.05 -0.04 12 6 0.02 -0.02 0.00 0.07 -0.05 0.03 -0.08 0.07 -0.01 13 1 -0.16 0.47 0.26 0.13 -0.09 -0.01 -0.18 0.17 0.06 14 1 0.39 -0.37 0.28 0.09 -0.03 -0.01 -0.11 0.02 0.07 15 1 -0.17 -0.15 -0.51 0.04 -0.11 0.10 -0.04 0.16 -0.15 16 8 -0.02 0.00 -0.01 -0.08 0.06 -0.04 0.02 0.01 0.02 17 8 -0.01 -0.01 0.00 -0.01 0.02 0.10 0.02 -0.02 -0.04 18 1 -0.03 0.01 0.08 0.11 -0.37 -0.60 0.14 -0.24 -0.59 19 8 0.03 0.03 0.00 0.08 0.02 0.03 -0.03 -0.03 -0.01 20 8 0.00 0.00 0.01 0.03 -0.02 -0.05 0.00 -0.02 0.06 10 11 12 A A A Frequencies -- 310.3830 340.0580 371.0077 Red. masses -- 3.2433 2.2142 4.4935 Frc consts -- 0.1841 0.1509 0.3644 IR Inten -- 1.5879 1.4552 0.7676 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.11 -0.06 0.24 0.13 -0.10 -0.46 0.06 0.10 2 6 -0.01 -0.11 -0.08 0.10 0.05 -0.01 -0.21 0.02 0.03 3 1 -0.06 -0.11 -0.06 0.14 0.00 -0.08 -0.19 -0.03 -0.03 4 1 0.04 -0.19 -0.13 0.05 0.18 0.14 -0.17 -0.10 -0.15 5 6 0.05 -0.01 -0.10 -0.01 -0.08 -0.02 -0.07 0.04 0.16 6 1 0.02 -0.07 -0.16 -0.06 -0.10 -0.03 -0.10 0.07 0.21 7 6 0.08 -0.01 0.10 0.02 0.00 0.16 0.03 -0.05 0.00 8 1 0.18 0.31 0.31 0.03 0.32 0.40 -0.07 0.00 0.07 9 1 0.15 -0.32 0.33 0.02 -0.32 0.40 0.17 -0.10 -0.01 10 6 0.02 -0.02 -0.07 0.00 0.08 -0.03 0.09 0.00 -0.20 11 1 0.01 0.03 -0.12 -0.04 0.11 -0.05 0.13 0.03 -0.27 12 6 -0.07 0.11 -0.08 0.11 -0.04 -0.02 0.18 0.05 -0.06 13 1 -0.21 0.13 -0.03 0.24 -0.10 -0.08 0.36 0.09 -0.10 14 1 -0.14 0.12 -0.06 0.17 -0.03 -0.06 0.11 0.01 0.02 15 1 0.01 0.24 -0.19 0.03 -0.18 0.10 0.19 0.03 0.06 16 8 -0.02 0.06 -0.10 -0.06 -0.06 -0.02 -0.07 0.06 0.15 17 8 0.03 0.08 0.17 -0.06 -0.08 -0.02 -0.02 -0.05 -0.10 18 1 -0.02 -0.01 0.19 -0.04 -0.12 -0.13 -0.03 -0.02 -0.06 19 8 -0.08 -0.08 -0.05 -0.04 0.07 -0.04 0.04 0.01 -0.17 20 8 0.01 -0.04 0.16 -0.05 0.07 -0.01 0.03 -0.06 0.17 13 14 15 A A A Frequencies -- 444.6544 466.5927 563.3885 Red. masses -- 3.4173 2.8080 2.9687 Frc consts -- 0.3981 0.3602 0.5552 IR Inten -- 6.0177 7.6946 6.8737 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.04 0.22 -0.17 0.15 -0.21 -0.03 0.05 2 6 -0.01 0.03 0.03 -0.07 0.08 0.14 0.05 -0.04 -0.04 3 1 -0.07 0.06 0.09 -0.29 0.27 0.44 -0.06 -0.07 -0.04 4 1 0.01 0.00 0.06 0.00 0.02 0.31 0.16 -0.27 -0.22 5 6 -0.01 0.05 -0.02 -0.10 0.14 -0.14 0.14 0.13 0.00 6 1 0.04 0.09 0.01 -0.07 0.23 -0.04 0.29 0.22 0.05 7 6 0.02 0.12 0.00 0.00 0.07 -0.02 0.18 0.11 -0.04 8 1 0.06 -0.01 -0.11 0.18 0.30 0.11 0.33 0.30 0.08 9 1 -0.17 0.27 -0.05 0.05 -0.16 0.15 0.30 -0.11 0.10 10 6 0.12 0.16 0.13 -0.04 -0.03 -0.05 0.00 -0.09 0.00 11 1 0.07 0.24 0.05 -0.06 -0.04 -0.04 -0.05 -0.12 0.07 12 6 0.08 0.09 -0.16 -0.02 -0.01 0.04 -0.08 -0.02 0.05 13 1 -0.25 -0.10 -0.15 0.08 0.05 0.03 -0.15 0.04 0.10 14 1 0.32 0.22 -0.44 -0.10 -0.05 0.13 -0.24 -0.03 0.13 15 1 0.00 0.04 -0.38 0.00 0.01 0.10 0.03 0.15 0.00 16 8 -0.04 -0.07 0.00 0.09 -0.15 -0.08 -0.09 -0.01 0.09 17 8 -0.08 -0.09 -0.05 -0.02 -0.03 0.00 -0.10 -0.12 -0.08 18 1 -0.06 -0.04 -0.06 0.00 0.08 0.06 -0.08 -0.06 -0.09 19 8 -0.07 -0.17 0.10 0.07 0.00 -0.04 -0.01 0.03 0.04 20 8 0.05 -0.07 0.03 0.04 -0.05 0.05 -0.03 0.04 -0.04 16 17 18 A A A Frequencies -- 580.8959 790.3426 859.5179 Red. masses -- 3.6833 2.7012 2.2908 Frc consts -- 0.7323 0.9941 0.9971 IR Inten -- 6.0471 4.1572 3.1442 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.03 -0.09 -0.05 0.03 0.03 0.17 -0.26 -0.02 2 6 0.11 -0.05 -0.07 -0.03 0.03 0.02 0.08 -0.02 -0.09 3 1 0.25 -0.11 -0.19 -0.07 0.02 0.04 -0.22 0.09 0.16 4 1 0.05 0.04 -0.12 0.00 -0.02 0.02 0.26 -0.28 -0.02 5 6 0.07 -0.03 0.02 0.03 0.02 0.04 -0.04 0.06 -0.09 6 1 0.23 -0.02 -0.04 -0.19 -0.10 -0.02 -0.06 0.21 0.11 7 6 -0.11 0.22 0.02 0.15 0.00 0.16 -0.05 -0.11 -0.03 8 1 -0.21 0.08 -0.06 0.11 -0.54 -0.25 0.14 0.00 0.01 9 1 -0.20 0.32 -0.04 0.04 0.53 -0.23 -0.22 -0.21 0.10 10 6 -0.17 0.13 -0.04 0.05 -0.02 0.11 0.03 0.05 0.10 11 1 -0.38 0.22 -0.07 -0.17 0.17 -0.04 0.18 0.15 -0.10 12 6 -0.09 -0.04 0.05 -0.04 -0.04 0.05 -0.05 -0.01 0.08 13 1 0.19 0.00 -0.01 -0.17 -0.12 0.06 -0.20 -0.25 0.02 14 1 -0.06 -0.09 0.11 -0.03 0.02 -0.02 0.26 0.09 -0.19 15 1 -0.17 -0.20 0.26 -0.03 -0.01 0.00 -0.23 -0.24 -0.01 16 8 -0.04 0.01 0.01 0.00 -0.02 -0.11 -0.02 0.02 0.14 17 8 -0.03 -0.03 -0.02 -0.04 -0.04 0.02 0.03 0.03 -0.03 18 1 -0.02 -0.03 -0.04 -0.04 -0.04 0.01 0.03 0.04 -0.02 19 8 0.12 -0.05 -0.09 -0.02 0.05 -0.19 0.00 0.02 -0.12 20 8 0.10 -0.13 0.13 -0.02 0.03 0.03 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 904.7924 914.8955 974.1802 Red. masses -- 1.7623 1.8946 1.8437 Frc consts -- 0.8500 0.9343 1.0309 IR Inten -- 1.9128 2.3144 8.2964 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.19 0.04 0.44 -0.27 -0.15 0.36 -0.14 -0.15 2 6 0.07 0.01 -0.07 0.02 -0.08 -0.09 -0.08 -0.06 -0.04 3 1 -0.28 0.08 0.16 0.07 0.08 0.09 0.14 0.09 0.06 4 1 0.32 -0.36 -0.06 -0.04 0.10 0.16 -0.27 0.32 0.24 5 6 0.01 0.09 0.01 -0.10 -0.01 -0.04 -0.06 -0.06 -0.03 6 1 -0.27 0.08 0.11 -0.10 0.06 0.05 -0.05 -0.05 -0.01 7 6 0.02 -0.09 0.09 -0.02 0.10 0.06 0.17 0.00 -0.02 8 1 -0.11 -0.31 -0.04 0.01 -0.04 -0.06 0.30 -0.06 -0.11 9 1 0.05 0.15 -0.11 -0.12 0.21 0.00 0.33 0.06 -0.12 10 6 -0.08 0.02 -0.06 0.02 -0.10 0.03 -0.02 0.07 -0.04 11 1 -0.15 -0.02 0.03 -0.22 -0.10 0.13 0.01 0.09 -0.08 12 6 0.01 0.06 -0.08 0.09 -0.02 -0.05 -0.09 0.03 0.00 13 1 0.41 0.22 -0.13 -0.02 0.16 0.06 0.18 0.01 -0.09 14 1 0.02 -0.09 0.11 -0.28 -0.03 0.13 0.13 -0.05 0.02 15 1 -0.05 -0.08 0.16 0.38 0.37 -0.11 -0.28 -0.27 0.17 16 8 0.00 0.00 -0.02 -0.02 0.02 0.09 -0.02 0.01 0.07 17 8 -0.02 -0.02 0.00 0.02 0.02 -0.01 0.01 0.01 -0.01 18 1 -0.02 -0.01 0.01 0.02 0.02 -0.02 0.02 0.01 -0.02 19 8 0.00 -0.02 0.09 -0.01 0.01 -0.03 0.00 -0.01 0.05 20 8 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1019.9056 1036.9724 1074.8792 Red. masses -- 3.1098 2.3791 2.4411 Frc consts -- 1.9059 1.5073 1.6617 IR Inten -- 4.9701 5.0493 12.6076 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.23 -0.11 -0.07 0.15 -0.01 0.15 0.02 -0.10 2 6 0.01 -0.05 -0.08 -0.02 -0.02 0.05 0.05 -0.11 0.00 3 1 0.01 0.09 0.10 0.19 -0.10 -0.13 0.36 -0.15 -0.17 4 1 0.02 0.02 0.12 -0.14 0.15 -0.04 -0.08 0.11 -0.01 5 6 -0.04 0.04 0.09 0.00 0.02 -0.08 -0.05 0.15 0.12 6 1 -0.19 0.00 0.10 0.31 0.06 -0.14 0.06 0.17 0.08 7 6 -0.04 0.04 -0.01 -0.03 -0.06 -0.02 -0.06 0.03 0.02 8 1 -0.35 0.08 0.11 0.39 -0.03 -0.11 0.07 0.04 0.00 9 1 0.26 0.01 -0.08 -0.27 -0.12 0.10 0.37 0.01 -0.10 10 6 0.03 -0.01 -0.09 -0.05 -0.06 0.14 -0.07 -0.15 0.05 11 1 0.32 -0.05 -0.16 -0.14 -0.07 0.18 0.23 -0.21 -0.01 12 6 0.00 -0.03 0.08 0.01 0.08 -0.09 0.04 0.12 0.01 13 1 -0.32 -0.24 0.08 0.42 0.21 -0.15 0.11 -0.10 -0.10 14 1 0.09 0.12 -0.16 0.12 -0.08 0.08 0.44 0.15 -0.21 15 1 -0.04 -0.03 -0.15 -0.06 -0.08 0.18 -0.17 -0.17 -0.01 16 8 0.16 0.18 -0.06 0.12 0.12 0.02 -0.06 -0.08 -0.07 17 8 -0.14 -0.16 0.05 -0.09 -0.10 0.03 0.03 0.05 -0.01 18 1 -0.05 0.04 0.04 0.01 0.10 0.01 -0.04 -0.09 0.02 19 8 0.01 0.00 0.03 -0.02 0.01 -0.06 0.00 0.01 -0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1139.9640 1146.5702 1170.8652 Red. masses -- 1.9047 2.2433 2.0884 Frc consts -- 1.4584 1.7376 1.6869 IR Inten -- 33.4713 3.1358 11.9119 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.14 -0.05 0.20 -0.21 -0.04 0.13 0.08 -0.11 2 6 -0.03 0.01 -0.05 -0.12 0.07 -0.08 -0.05 -0.06 0.02 3 1 -0.07 0.14 0.13 -0.30 0.35 0.33 0.24 -0.01 -0.04 4 1 -0.01 0.03 0.14 -0.06 0.10 0.28 -0.23 0.24 0.08 5 6 0.07 0.00 0.09 0.21 -0.09 0.02 0.08 0.14 -0.08 6 1 0.08 0.07 0.17 0.40 0.04 0.10 0.50 0.28 -0.08 7 6 -0.05 0.04 -0.02 -0.02 -0.02 0.00 -0.05 -0.09 0.14 8 1 -0.23 0.14 0.11 -0.13 -0.04 0.02 -0.11 -0.30 -0.02 9 1 -0.07 -0.04 0.06 0.00 -0.08 0.04 -0.34 0.15 0.03 10 6 0.17 0.01 0.07 -0.12 -0.08 0.03 0.06 0.02 -0.12 11 1 0.40 -0.17 0.21 -0.21 -0.04 0.02 0.18 0.06 -0.22 12 6 -0.11 -0.02 -0.07 0.07 0.06 0.02 -0.02 -0.04 0.02 13 1 0.30 0.20 -0.09 -0.04 -0.08 -0.01 -0.09 -0.05 0.04 14 1 -0.16 -0.27 0.27 0.24 0.17 -0.18 -0.12 -0.03 0.04 15 1 -0.12 -0.13 0.30 0.01 0.01 -0.11 0.00 -0.01 -0.03 16 8 -0.02 -0.01 -0.05 -0.04 0.01 -0.02 -0.02 -0.01 0.01 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.04 -0.07 0.01 -0.01 -0.04 -0.02 0.02 0.02 -0.02 19 8 -0.03 0.00 -0.04 0.01 0.01 -0.01 0.02 -0.02 0.05 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 28 29 30 A A A Frequencies -- 1183.7730 1274.6131 1289.5470 Red. masses -- 2.2115 4.0706 1.8334 Frc consts -- 1.8259 3.8964 1.7963 IR Inten -- 16.9953 9.7994 9.0064 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.07 -0.09 -0.02 -0.11 0.06 0.02 0.08 -0.04 2 6 -0.02 -0.06 -0.02 0.02 0.03 -0.02 -0.02 -0.02 0.02 3 1 0.19 0.00 -0.02 -0.08 0.02 0.02 0.04 0.00 0.00 4 1 -0.07 0.08 0.09 0.11 -0.10 0.03 -0.08 0.06 -0.03 5 6 0.00 0.09 0.14 -0.05 -0.07 0.10 0.04 0.05 -0.08 6 1 0.06 0.22 0.27 0.08 0.11 0.28 -0.08 -0.14 -0.26 7 6 0.01 -0.14 -0.10 -0.01 0.06 -0.03 0.00 -0.04 -0.01 8 1 0.24 0.06 0.00 0.56 0.09 -0.16 -0.51 0.00 0.16 9 1 0.04 -0.30 0.03 -0.46 0.03 0.14 0.55 -0.06 -0.17 10 6 -0.05 0.16 0.06 0.02 -0.04 -0.04 -0.05 0.08 0.08 11 1 -0.44 0.28 0.08 0.00 0.03 -0.13 0.09 -0.16 0.34 12 6 0.04 -0.07 -0.02 -0.02 0.02 0.01 0.02 -0.02 -0.02 13 1 -0.13 0.10 0.11 0.07 -0.03 -0.04 -0.02 0.10 0.05 14 1 -0.27 -0.02 0.06 0.05 0.01 -0.01 -0.06 0.01 -0.01 15 1 0.23 0.21 -0.06 -0.05 -0.03 -0.04 0.09 0.07 0.03 16 8 0.00 -0.01 -0.08 0.01 0.01 -0.05 -0.01 -0.01 0.04 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.06 -0.10 0.04 -0.08 -0.13 0.05 0.08 0.12 -0.04 19 8 0.00 0.00 -0.01 0.19 -0.23 -0.02 0.07 -0.11 -0.06 20 8 0.01 -0.02 0.01 -0.19 0.23 0.04 -0.07 0.08 0.03 31 32 33 A A A Frequencies -- 1309.3708 1365.8695 1375.0716 Red. masses -- 1.3247 1.2327 1.2941 Frc consts -- 1.3381 1.3550 1.4417 IR Inten -- 1.8161 7.9249 11.0887 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 0.05 -0.03 -0.02 0.04 0.03 -0.10 0.04 2 6 0.01 0.04 -0.02 0.02 0.01 0.01 0.01 0.04 0.00 3 1 -0.11 0.02 0.01 -0.04 -0.05 -0.04 -0.07 -0.05 -0.08 4 1 0.10 -0.09 -0.02 0.00 0.00 -0.04 0.08 -0.10 -0.08 5 6 -0.04 -0.06 0.00 -0.05 -0.04 -0.02 -0.09 -0.03 -0.01 6 1 0.43 0.05 -0.04 0.23 0.27 0.22 0.53 0.12 -0.08 7 6 -0.07 0.00 0.06 0.03 -0.01 0.02 -0.01 -0.01 0.00 8 1 0.44 -0.08 -0.14 -0.03 -0.04 0.01 -0.29 0.00 0.09 9 1 0.42 0.06 -0.14 -0.04 0.06 -0.01 0.35 -0.03 -0.10 10 6 -0.06 0.06 0.01 0.02 0.05 -0.07 0.10 -0.05 0.02 11 1 0.50 -0.07 -0.07 -0.17 -0.46 0.67 -0.47 0.32 -0.20 12 6 0.02 -0.05 -0.02 0.02 0.03 0.04 -0.03 0.02 -0.01 13 1 -0.03 0.11 0.05 -0.13 -0.12 0.02 0.02 -0.06 -0.05 14 1 -0.14 -0.01 0.01 -0.01 0.07 0.00 0.08 -0.08 0.07 15 1 0.13 0.10 -0.02 -0.13 -0.14 -0.04 -0.04 -0.02 0.08 16 8 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.01 -0.01 0.01 -0.09 -0.13 0.04 -0.05 -0.07 0.03 19 8 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.02 20 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1385.4432 1403.2406 1415.3403 Red. masses -- 1.2491 1.1528 1.2568 Frc consts -- 1.4126 1.3374 1.4833 IR Inten -- 21.2067 33.4123 18.6190 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.15 0.02 0.16 -0.06 -0.02 0.30 -0.15 0.00 2 6 0.04 -0.04 0.03 -0.03 0.02 0.01 -0.06 0.05 0.04 3 1 -0.12 -0.05 0.06 0.07 -0.03 -0.09 0.20 -0.13 -0.25 4 1 -0.15 0.21 -0.04 0.04 -0.11 -0.06 0.10 -0.25 -0.14 5 6 0.00 -0.06 -0.08 0.01 0.02 0.00 0.01 -0.02 -0.02 6 1 -0.10 0.48 0.58 0.01 -0.16 -0.21 -0.01 0.11 0.14 7 6 0.04 0.02 0.00 0.03 0.00 0.00 0.01 0.00 0.00 8 1 -0.25 -0.06 0.03 -0.08 -0.02 0.01 -0.05 -0.01 0.01 9 1 0.08 -0.02 0.01 -0.10 -0.01 0.04 -0.04 0.00 0.02 10 6 -0.04 -0.01 0.05 -0.03 0.00 0.01 0.01 0.01 -0.01 11 1 0.18 0.12 -0.23 0.12 -0.01 -0.03 0.01 -0.05 0.08 12 6 -0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.08 -0.06 0.05 13 1 0.07 0.10 0.01 0.02 0.05 0.01 0.43 0.16 -0.02 14 1 0.03 0.00 -0.05 0.00 0.02 -0.03 0.27 0.12 -0.31 15 1 0.08 0.09 0.02 0.03 0.03 -0.01 0.17 0.33 -0.22 16 8 0.01 0.02 -0.01 0.05 0.00 0.03 -0.01 0.00 -0.01 17 8 -0.01 0.01 0.00 -0.02 0.04 -0.03 0.00 -0.01 0.01 18 1 -0.12 -0.19 0.05 -0.49 -0.73 0.21 0.09 0.14 -0.03 19 8 0.01 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 37 38 39 A A A Frequencies -- 1418.6817 1436.7154 1465.7522 Red. masses -- 1.3198 1.7060 1.0876 Frc consts -- 1.5651 2.0747 1.3767 IR Inten -- 7.6201 15.6481 5.7289 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 -0.18 0.00 -0.12 -0.13 0.08 0.01 -0.06 0.03 2 6 -0.07 0.06 0.05 0.04 0.00 -0.04 0.00 0.00 0.00 3 1 0.23 -0.16 -0.31 -0.10 -0.02 -0.01 -0.08 -0.06 -0.04 4 1 0.11 -0.29 -0.17 0.03 0.06 0.12 -0.05 0.07 -0.01 5 6 0.02 -0.03 -0.03 -0.12 0.02 0.07 0.01 -0.01 -0.01 6 1 -0.06 0.14 0.20 0.44 -0.05 -0.24 -0.01 0.01 0.02 7 6 0.03 0.01 -0.01 0.17 -0.01 -0.04 0.00 -0.08 0.00 8 1 -0.10 0.00 0.02 -0.40 -0.02 0.12 0.12 0.53 0.42 9 1 -0.06 0.02 0.02 -0.44 0.02 0.14 -0.13 0.53 -0.42 10 6 -0.05 -0.02 0.03 -0.09 0.00 0.03 -0.01 -0.01 0.01 11 1 0.15 0.04 -0.13 0.32 -0.05 -0.08 0.02 0.01 -0.03 12 6 0.07 0.04 -0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.35 -0.07 0.03 0.02 0.17 0.06 -0.01 -0.05 -0.02 14 1 -0.22 -0.08 0.23 -0.04 0.09 -0.12 0.07 -0.05 0.03 15 1 -0.11 -0.26 0.20 0.03 0.01 0.02 0.05 0.06 0.01 16 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 17 8 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.09 0.14 -0.03 0.13 0.19 -0.05 -0.02 -0.02 0.01 19 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.1446 1494.5906 1506.2995 Red. masses -- 1.0714 1.0563 1.0467 Frc consts -- 1.4092 1.3902 1.3993 IR Inten -- 2.6117 5.5131 9.4595 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 0.08 0.04 0.51 -0.26 -0.13 -0.08 0.08 2 6 0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 0.01 -0.01 3 1 -0.12 -0.13 -0.11 0.31 0.38 0.35 0.13 0.00 -0.06 4 1 -0.07 0.12 0.01 0.17 -0.35 -0.11 0.06 -0.02 0.21 5 6 0.02 0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.01 6 1 -0.06 -0.02 0.00 0.09 0.04 0.03 -0.03 0.01 0.01 7 6 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 8 1 0.06 0.04 0.01 -0.01 0.09 0.07 0.03 -0.04 -0.04 9 1 0.04 0.03 -0.04 -0.03 0.10 -0.06 -0.02 -0.02 0.03 10 6 0.04 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 11 1 -0.12 0.03 -0.01 -0.02 0.00 -0.01 -0.03 -0.06 0.06 12 6 0.02 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.04 13 1 -0.06 0.55 0.27 -0.05 0.19 0.10 -0.36 0.09 0.12 14 1 -0.18 0.36 -0.41 -0.02 0.11 -0.14 0.51 -0.16 -0.05 15 1 -0.15 -0.30 0.21 -0.03 -0.08 0.11 0.25 0.22 0.57 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 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.01 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 -- 1510.4570 3050.9884 3056.6932 Red. masses -- 1.0498 1.0372 1.0390 Frc consts -- 1.4111 5.6886 5.7196 IR Inten -- 4.5590 12.6137 7.2967 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 -0.15 0.19 0.17 0.20 0.46 0.00 0.00 0.00 2 6 -0.02 0.01 -0.04 0.03 -0.04 -0.01 0.00 0.00 0.00 3 1 0.45 0.07 -0.12 -0.15 0.51 -0.44 -0.01 0.02 -0.01 4 1 0.21 -0.13 0.61 -0.39 -0.27 0.08 0.00 0.00 0.00 5 6 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.01 -0.01 6 1 -0.05 0.07 0.06 0.02 -0.06 0.05 0.03 -0.09 0.08 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.04 0.03 0.04 0.01 -0.03 0.05 -0.05 0.14 -0.19 9 1 0.06 0.04 -0.05 -0.02 -0.05 -0.06 0.05 0.11 0.14 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.03 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 13 1 0.12 -0.01 -0.03 0.00 0.00 0.00 0.15 -0.19 0.47 14 1 -0.17 0.06 0.01 0.00 0.00 0.00 -0.16 -0.48 -0.39 15 1 -0.09 -0.08 -0.18 0.00 0.00 0.00 -0.35 0.28 0.06 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 -0.03 -0.05 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 46 47 48 A A A Frequencies -- 3060.5448 3067.7665 3105.4983 Red. masses -- 1.0660 1.0761 1.0962 Frc consts -- 5.8833 5.9670 6.2288 IR Inten -- 10.3886 19.8661 3.6110 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.03 0.04 0.05 0.11 0.03 0.03 0.07 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 3 1 0.02 -0.06 0.05 0.00 0.00 0.00 0.02 -0.06 0.05 4 1 -0.01 -0.01 0.00 -0.10 -0.07 0.02 -0.01 -0.01 0.00 5 6 0.01 -0.03 0.03 0.02 -0.05 0.04 0.00 -0.01 0.01 6 1 -0.13 0.40 -0.34 -0.19 0.58 -0.50 -0.03 0.09 -0.08 7 6 0.00 0.05 -0.01 0.00 -0.04 -0.01 0.02 0.00 0.07 8 1 0.14 -0.35 0.47 -0.07 0.19 -0.26 -0.12 0.34 -0.44 9 1 -0.12 -0.28 -0.37 0.12 0.28 0.37 -0.13 -0.33 -0.41 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 11 1 0.01 0.03 0.02 -0.02 -0.05 -0.04 0.15 0.44 0.34 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.05 -0.06 0.15 -0.01 0.01 -0.02 -0.02 0.03 -0.06 14 1 -0.06 -0.17 -0.14 0.01 0.04 0.03 -0.02 -0.06 -0.04 15 1 -0.13 0.10 0.02 0.03 -0.02 -0.01 0.07 -0.05 -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 -- 3115.5674 3129.2761 3137.7512 Red. masses -- 1.0941 1.1017 1.1005 Frc consts -- 6.2570 6.3561 6.3837 IR Inten -- 1.4368 22.4152 19.9699 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 -0.09 0.22 0.28 0.59 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.01 -0.02 0.02 -0.08 0.01 0.01 0.00 3 1 -0.02 0.06 -0.05 0.15 -0.49 0.40 0.02 -0.06 0.05 4 1 0.00 0.00 0.00 -0.15 -0.09 0.01 -0.15 -0.10 0.03 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.03 0.02 0.04 -0.12 0.10 0.01 -0.02 0.02 7 6 -0.02 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.08 -0.21 0.27 0.02 -0.06 0.07 0.02 -0.06 0.07 9 1 0.10 0.27 0.33 0.03 0.06 0.08 0.02 0.06 0.08 10 6 -0.02 -0.05 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 1 0.19 0.55 0.42 0.00 0.01 0.01 0.10 0.28 0.21 12 6 0.00 0.01 0.03 0.00 0.00 0.01 -0.02 -0.02 -0.08 13 1 -0.08 0.10 -0.23 -0.02 0.03 -0.06 0.18 -0.26 0.59 14 1 -0.06 -0.20 -0.16 -0.02 -0.05 -0.04 0.15 0.46 0.35 15 1 0.09 -0.06 -0.01 0.01 0.00 0.00 -0.06 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 52 53 54 A A A Frequencies -- 3139.1708 3151.3538 3834.8668 Red. masses -- 1.1016 1.1024 1.0685 Frc consts -- 6.3957 6.4504 9.2578 IR Inten -- 21.0967 8.8924 40.6943 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.17 0.39 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.16 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.69 0.45 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.02 0.07 0.05 -0.03 -0.08 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 -0.06 0.07 0.00 0.00 0.00 0.00 13 1 0.03 -0.05 0.11 0.10 -0.13 0.35 0.00 0.00 0.00 14 1 0.03 0.08 0.06 -0.08 -0.21 -0.18 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.69 -0.51 -0.12 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 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.39 0.36 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 -- 728.585362106.537352289.34365 X 0.99938 0.00786 -0.03434 Y -0.00702 0.99968 0.02450 Z 0.03453 -0.02424 0.99911 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11888 0.04112 0.03783 Rotational constants (GHZ): 2.47705 0.85673 0.78832 Zero-point vibrational energy 435368.8 (Joules/Mol) 104.05564 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.88 112.09 131.85 162.12 259.00 (Kelvin) 327.58 342.61 371.90 390.75 446.57 489.27 533.80 639.76 671.32 810.59 835.78 1137.13 1236.65 1301.79 1316.33 1401.63 1467.41 1491.97 1546.51 1640.15 1649.66 1684.61 1703.18 1833.88 1855.37 1883.89 1965.18 1978.42 1993.34 2018.95 2036.36 2041.16 2067.11 2108.89 2149.74 2150.38 2167.23 2173.21 4389.69 4397.89 4403.44 4413.83 4468.11 4482.60 4502.32 4514.52 4516.56 4534.09 5517.51 Zero-point correction= 0.165823 (Hartree/Particle) Thermal correction to Energy= 0.176856 Thermal correction to Enthalpy= 0.177800 Thermal correction to Gibbs Free Energy= 0.128117 Sum of electronic and zero-point Energies= -497.700812 Sum of electronic and thermal Energies= -497.689779 Sum of electronic and thermal Enthalpies= -497.688835 Sum of electronic and thermal Free Energies= -497.738519 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.979 38.499 104.567 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.642 Vibrational 109.201 32.538 32.934 Vibration 1 0.594 1.981 5.181 Vibration 2 0.599 1.964 3.943 Vibration 3 0.602 1.955 3.625 Vibration 4 0.607 1.939 3.222 Vibration 5 0.629 1.867 2.328 Vibration 6 0.651 1.799 1.897 Vibration 7 0.656 1.782 1.817 Vibration 8 0.667 1.748 1.672 Vibration 9 0.675 1.726 1.586 Vibration 10 0.699 1.654 1.360 Vibration 11 0.720 1.595 1.212 Vibration 12 0.743 1.532 1.076 Vibration 13 0.804 1.373 0.812 Vibration 14 0.824 1.324 0.747 Vibration 15 0.919 1.110 0.517 Vibration 16 0.938 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.117584D-58 -58.929652 -135.690538 Total V=0 0.220584D+18 17.343575 39.935056 Vib (Bot) 0.142010D-72 -72.847682 -167.737986 Vib (Bot) 1 0.497092D+01 0.696436 1.603604 Vib (Bot) 2 0.264424D+01 0.422301 0.972384 Vib (Bot) 3 0.224288D+01 0.350807 0.807762 Vib (Bot) 4 0.181663D+01 0.259266 0.596983 Vib (Bot) 5 0.111575D+01 0.047567 0.109528 Vib (Bot) 6 0.865956D+00 -0.062504 -0.143921 Vib (Bot) 7 0.824128D+00 -0.084006 -0.193430 Vib (Bot) 8 0.751986D+00 -0.123790 -0.285038 Vib (Bot) 9 0.711040D+00 -0.148106 -0.341027 Vib (Bot) 10 0.609089D+00 -0.215319 -0.495791 Vib (Bot) 11 0.546019D+00 -0.262792 -0.605101 Vib (Bot) 12 0.490377D+00 -0.309470 -0.712580 Vib (Bot) 13 0.387332D+00 -0.411916 -0.948472 Vib (Bot) 14 0.362538D+00 -0.440646 -1.014626 Vib (Bot) 15 0.274960D+00 -0.560731 -1.291131 Vib (Bot) 16 0.262087D+00 -0.581554 -1.339078 Vib (V=0) 0.266407D+04 3.425545 7.887609 Vib (V=0) 1 0.549600D+01 0.740047 1.704020 Vib (V=0) 2 0.319110D+01 0.503940 1.160365 Vib (V=0) 3 0.279794D+01 0.446838 1.028883 Vib (V=0) 4 0.238418D+01 0.377339 0.868856 Vib (V=0) 5 0.172266D+01 0.236200 0.543870 Vib (V=0) 6 0.149994D+01 0.176074 0.405425 Vib (V=0) 7 0.146394D+01 0.165524 0.381134 Vib (V=0) 8 0.140304D+01 0.147070 0.338642 Vib (V=0) 9 0.136924D+01 0.136479 0.314255 Vib (V=0) 10 0.128803D+01 0.109926 0.253113 Vib (V=0) 11 0.124036D+01 0.093549 0.215404 Vib (V=0) 12 0.120034D+01 0.079303 0.182601 Vib (V=0) 13 0.113248D+01 0.054029 0.124407 Vib (V=0) 14 0.111760D+01 0.048288 0.111186 Vib (V=0) 15 0.107062D+01 0.029634 0.068234 Vib (V=0) 16 0.106453D+01 0.027156 0.062530 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.671006D+06 5.826727 13.416534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001673 -0.000001844 0.000005500 2 6 0.000003589 0.000006403 0.000000187 3 1 -0.000000481 -0.000000350 0.000000910 4 1 -0.000003569 -0.000001792 0.000001048 5 6 -0.000003751 -0.000001159 -0.000010992 6 1 0.000000291 0.000002412 0.000000708 7 6 0.000003112 -0.000002261 0.000000693 8 1 -0.000003241 -0.000000440 0.000003058 9 1 0.000000862 0.000000323 0.000001113 10 6 -0.000010771 0.000017656 -0.000022221 11 1 0.000001984 -0.000001952 0.000003379 12 6 0.000002769 -0.000004495 -0.000001378 13 1 -0.000000470 0.000001448 -0.000000517 14 1 0.000000163 0.000000351 0.000001988 15 1 0.000002045 -0.000000982 0.000001297 16 8 0.000003557 -0.000003840 0.000001192 17 8 0.000008522 -0.000003489 -0.000000494 18 1 -0.000007890 0.000003331 -0.000003720 19 8 -0.000008118 0.000007474 0.000023254 20 8 0.000013069 -0.000016793 -0.000005008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023254 RMS 0.000006601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021598 RMS 0.000004060 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 --- 0.00224 0.00233 0.00280 0.00291 0.00460 Eigenvalues --- 0.00699 0.00969 0.03285 0.03668 0.03726 Eigenvalues --- 0.03970 0.04416 0.04460 0.04499 0.04513 Eigenvalues --- 0.05451 0.05570 0.06772 0.06974 0.07547 Eigenvalues --- 0.10857 0.12342 0.12477 0.13043 0.13210 Eigenvalues --- 0.14036 0.14324 0.16807 0.17920 0.18085 Eigenvalues --- 0.19000 0.19272 0.21213 0.24519 0.27112 Eigenvalues --- 0.28446 0.29970 0.30517 0.31804 0.32822 Eigenvalues --- 0.33634 0.33742 0.33935 0.34082 0.34236 Eigenvalues --- 0.34370 0.34651 0.34687 0.34775 0.35031 Eigenvalues --- 0.35097 0.43561 0.52727 0.53670 Angle between quadratic step and forces= 76.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028801 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 2.05985 0.00000 0.00000 -0.00001 -0.00001 2.05984 R2 2.06207 0.00000 0.00000 0.00000 0.00000 2.06208 R3 2.05775 0.00000 0.00000 -0.00002 -0.00002 2.05774 R4 2.86650 -0.00001 0.00000 -0.00001 -0.00001 2.86648 R5 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R6 2.87577 0.00000 0.00000 -0.00001 -0.00001 2.87576 R7 2.69699 0.00000 0.00000 0.00001 0.00001 2.69700 R8 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R9 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R10 2.86578 0.00000 0.00000 0.00001 0.00001 2.86580 R11 2.05796 0.00000 0.00000 0.00000 0.00000 2.05797 R12 2.85863 0.00000 0.00000 0.00001 0.00001 2.85865 R13 2.76338 -0.00002 0.00000 -0.00012 -0.00012 2.76327 R14 2.05908 0.00000 0.00000 0.00000 0.00000 2.05907 R15 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R16 2.05622 0.00000 0.00000 -0.00001 -0.00001 2.05622 R17 2.68903 0.00000 0.00000 0.00001 0.00001 2.68904 R18 1.81821 -0.00001 0.00000 -0.00002 -0.00002 1.81820 R19 2.45553 -0.00002 0.00000 -0.00004 -0.00004 2.45550 A1 1.89467 0.00000 0.00000 -0.00002 -0.00002 1.89465 A2 1.88061 0.00000 0.00000 0.00004 0.00004 1.88065 A3 1.92347 0.00000 0.00000 0.00001 0.00001 1.92348 A4 1.90232 0.00000 0.00000 0.00001 0.00001 1.90233 A5 1.93038 0.00000 0.00000 -0.00004 -0.00004 1.93034 A6 1.93125 0.00000 0.00000 0.00001 0.00001 1.93126 A7 1.92237 0.00000 0.00000 0.00004 0.00004 1.92242 A8 1.96402 0.00000 0.00000 -0.00002 -0.00002 1.96400 A9 1.95117 -0.00001 0.00000 -0.00006 -0.00006 1.95111 A10 1.91919 0.00000 0.00000 0.00002 0.00002 1.91922 A11 1.88353 0.00000 0.00000 0.00000 0.00000 1.88353 A12 1.81971 0.00001 0.00000 0.00002 0.00002 1.81973 A13 1.89897 0.00000 0.00000 0.00003 0.00003 1.89900 A14 1.90245 0.00000 0.00000 -0.00003 -0.00003 1.90242 A15 1.99479 0.00001 0.00000 0.00006 0.00006 1.99485 A16 1.86577 0.00000 0.00000 0.00000 0.00000 1.86577 A17 1.89634 -0.00001 0.00000 -0.00006 -0.00006 1.89628 A18 1.90129 0.00000 0.00000 0.00000 0.00000 1.90129 A19 1.93830 0.00000 0.00000 -0.00002 -0.00002 1.93828 A20 1.98284 -0.00001 0.00000 -0.00010 -0.00010 1.98274 A21 1.83769 0.00000 0.00000 0.00004 0.00004 1.83774 A22 1.94057 0.00000 0.00000 -0.00001 -0.00001 1.94057 A23 1.85024 0.00000 0.00000 0.00006 0.00006 1.85030 A24 1.90625 0.00000 0.00000 0.00003 0.00003 1.90628 A25 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A26 1.93377 0.00000 0.00000 0.00000 0.00000 1.93378 A27 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A28 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A29 1.89383 0.00000 0.00000 -0.00001 -0.00001 1.89382 A30 1.90286 0.00000 0.00000 0.00000 0.00000 1.90287 A31 1.89128 -0.00001 0.00000 -0.00002 -0.00002 1.89126 A32 1.77388 0.00000 0.00000 -0.00001 -0.00001 1.77386 A33 1.95862 0.00000 0.00000 0.00003 0.00003 1.95865 D1 -1.02033 0.00000 0.00000 -0.00038 -0.00038 -1.02070 D2 1.12787 0.00000 0.00000 -0.00033 -0.00033 1.12754 D3 -3.11427 0.00000 0.00000 -0.00036 -0.00036 -3.11463 D4 -3.11548 0.00000 0.00000 -0.00033 -0.00033 -3.11580 D5 -0.96728 0.00000 0.00000 -0.00028 -0.00028 -0.96756 D6 1.07377 0.00000 0.00000 -0.00031 -0.00031 1.07346 D7 1.05789 0.00000 0.00000 -0.00031 -0.00031 1.05757 D8 -3.07710 0.00000 0.00000 -0.00027 -0.00027 -3.07737 D9 -1.03606 0.00000 0.00000 -0.00030 -0.00030 -1.03636 D10 1.20004 0.00000 0.00000 -0.00017 -0.00017 1.19986 D11 -0.82865 0.00000 0.00000 -0.00018 -0.00018 -0.82882 D12 -2.96039 0.00000 0.00000 -0.00019 -0.00019 -2.96058 D13 -2.93317 0.00000 0.00000 -0.00012 -0.00012 -2.93329 D14 1.32133 0.00000 0.00000 -0.00012 -0.00012 1.32121 D15 -0.81042 0.00000 0.00000 -0.00014 -0.00014 -0.81055 D16 -0.91781 0.00000 0.00000 -0.00010 -0.00010 -0.91792 D17 -2.94650 0.00000 0.00000 -0.00010 -0.00010 -2.94660 D18 1.20494 0.00000 0.00000 -0.00012 -0.00012 1.20482 D19 1.27619 0.00000 0.00000 -0.00009 -0.00009 1.27610 D20 -0.84038 0.00000 0.00000 -0.00010 -0.00010 -0.84049 D21 -2.88063 0.00000 0.00000 -0.00014 -0.00014 -2.88077 D22 -0.76737 0.00000 0.00000 -0.00037 -0.00037 -0.76774 D23 -2.97034 0.00000 0.00000 -0.00027 -0.00027 -2.97061 D24 1.22771 0.00000 0.00000 -0.00028 -0.00028 1.22743 D25 1.35683 0.00000 0.00000 -0.00033 -0.00033 1.35650 D26 -0.84615 0.00000 0.00000 -0.00023 -0.00023 -0.84638 D27 -2.93128 0.00000 0.00000 -0.00024 -0.00024 -2.93152 D28 -2.89975 0.00000 0.00000 -0.00037 -0.00037 -2.90012 D29 1.18046 0.00000 0.00000 -0.00027 -0.00027 1.18019 D30 -0.90468 0.00000 0.00000 -0.00028 -0.00028 -0.90495 D31 1.15548 0.00000 0.00000 -0.00006 -0.00006 1.15542 D32 -0.93611 0.00000 0.00000 -0.00006 -0.00006 -0.93617 D33 -3.04415 0.00000 0.00000 -0.00007 -0.00007 -3.04421 D34 -1.04630 0.00000 0.00000 0.00005 0.00005 -1.04625 D35 -3.13788 0.00000 0.00000 0.00005 0.00005 -3.13783 D36 1.03727 0.00000 0.00000 0.00004 0.00004 1.03731 D37 -3.08207 0.00000 0.00000 -0.00004 -0.00004 -3.08212 D38 1.10952 0.00000 0.00000 -0.00004 -0.00004 1.10948 D39 -0.99851 0.00000 0.00000 -0.00005 -0.00005 -0.99856 D40 -2.87383 0.00000 0.00000 -0.00010 -0.00010 -2.87392 D41 -0.81831 0.00000 0.00000 -0.00007 -0.00007 -0.81838 D42 1.27404 0.00000 0.00000 -0.00003 -0.00003 1.27401 D43 -1.92887 0.00000 0.00000 -0.00008 -0.00008 -1.92895 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.518485D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0918 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5165 -DE/DX = 0.0 ! ! R11 R(10,11) 1.089 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4623 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.423 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.7511 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.207 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.995 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6027 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6525 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1438 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.5302 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.794 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9617 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9186 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.2617 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8028 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0024 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2929 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9006 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6521 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9357 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0561 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.6084 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.2922 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1867 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0108 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2201 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.6102 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.7971 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2452 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6026 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5087 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0261 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3626 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6356 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2209 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.4605 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.6222 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4346 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.5036 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.4209 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.5223 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.6124 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.3048 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.3616 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 68.7571 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -47.4779 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -169.6181 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.0583 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 75.7066 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -46.4335 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -52.5868 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -168.8218 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 69.0381 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.1204 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -48.1505 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.048 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -43.967 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -170.1882 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 70.3425 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 77.7406 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -48.4805 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -167.9498 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -166.1436 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 67.6352 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -51.8341 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 66.2039 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -53.6352 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -174.4167 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.9484 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.7875 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.4311 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -176.5899 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.571 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.2104 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -164.658 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.8857 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 72.997 -DE/DX = 0.0 ! ! 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