Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148190/Gau-3965.inp" -scrdir="/scratch/8148190/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3970. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-2ts90.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 2.35908 0.08543 -0.76019 1 2.4752 1.17144 -0.83634 1 3.26416 -0.33478 -0.31093 1 2.25297 -0.32086 -1.77271 6 1.13947 -0.2488 0.08572 1 1.27987 0.04643 1.13188 6 -0.17413 0.38878 -0.455 1 -0.19818 0.24026 -1.54286 6 -1.42629 -0.19171 0.17299 1 -0.8735 -1.3584 0.69446 1 -1.70787 0.3095 1.10122 6 -2.56826 -0.5727 -0.73566 1 -2.24212 -1.24768 -1.53626 1 -3.37842 -1.05959 -0.18279 1 -2.98896 0.3272 -1.21403 8 0.97975 -1.67184 0.03088 8 0.01803 -2.04249 1.01219 1 0.57011 2.84317 1.051 8 -0.13018 1.82908 -0.38051 8 -0.17165 2.21242 1.03372 Add virtual bond connecting atoms O17 and H10 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5214 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5571 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0982 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5163 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4429 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5083 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1678 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.095 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4231 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9738 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4658 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.281 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9743 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4788 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5106 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7664 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6434 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.1571 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.6319 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2223 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.5593 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.4158 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.884 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.3338 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4146 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9006 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 100.766 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.7006 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.912 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.1925 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.6492 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.7198 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6117 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.1276 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.3554 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4009 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.4375 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.9127 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.1209 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.0587 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.4946 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.0685 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 56.6398 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 174.5128 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.0272 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 176.7355 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -65.3915 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.2772 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -63.0146 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 54.8584 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 44.4849 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 166.4043 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -65.2331 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 169.5122 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -68.5684 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 59.7942 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -72.9298 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 48.9896 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 177.3522 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.7823 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 48.3618 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.627 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) 87.0255 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -133.5324 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -152.1879 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -12.7458 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -40.6709 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 98.7713 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -68.9949 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 176.7785 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 59.7055 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.4947 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 174.9894 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -65.7697 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -168.1403 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -46.6456 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 72.5953 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.7772 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 131.3506 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359080 0.085428 -0.760191 2 1 0 2.475200 1.171435 -0.836340 3 1 0 3.264155 -0.334775 -0.310931 4 1 0 2.252971 -0.320857 -1.772711 5 6 0 1.139468 -0.248800 0.085716 6 1 0 1.279873 0.046433 1.131884 7 6 0 -0.174133 0.388780 -0.454998 8 1 0 -0.198181 0.240264 -1.542855 9 6 0 -1.426289 -0.191714 0.172985 10 1 0 -0.873495 -1.358399 0.694458 11 1 0 -1.707871 0.309500 1.101217 12 6 0 -2.568260 -0.572700 -0.735661 13 1 0 -2.242122 -1.247681 -1.536264 14 1 0 -3.378415 -1.059593 -0.182789 15 1 0 -2.988962 0.327201 -1.214029 16 8 0 0.979746 -1.671840 0.030878 17 8 0 0.018030 -2.042489 1.012192 18 1 0 0.570108 2.843167 1.051001 19 8 0 -0.130180 1.829078 -0.380507 20 8 0 -0.171654 2.212419 1.033717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094849 0.000000 3 H 1.094334 1.779655 0.000000 4 H 1.096140 1.775700 1.777495 0.000000 5 C 1.521421 2.156719 2.163103 2.167679 0.000000 6 H 2.178567 2.562878 2.482823 3.085206 1.096058 7 C 2.569501 2.788716 3.516548 2.851453 1.557057 8 H 2.678828 2.917740 3.719688 2.525042 2.163500 9 C 3.908535 4.254237 4.717511 4.164056 2.567875 10 H 3.827556 4.467344 4.379356 4.115605 2.377771 11 H 4.478296 4.689898 5.208675 4.934074 3.074131 12 C 4.971158 5.337474 5.852698 4.937931 3.811406 13 H 4.852889 5.347443 5.714361 4.595734 3.881203 14 H 5.879057 6.298367 6.683227 5.897973 4.597907 15 H 5.372707 5.541881 6.352580 5.311306 4.366354 16 O 2.369883 3.327561 2.668914 2.588279 1.433025 17 O 3.626277 4.447928 3.899265 3.964172 2.309394 18 H 3.753127 3.160082 4.383157 4.562502 3.288800 19 O 3.062824 2.725488 4.025992 3.498551 2.479304 20 O 3.761225 3.403909 4.483420 4.491362 2.945394 6 7 8 9 10 6 H 0.000000 7 C 2.179342 0.000000 8 H 3.062098 1.098211 0.000000 9 C 2.880888 1.516321 2.153825 0.000000 10 H 2.608043 2.205219 2.831491 1.392361 0.000000 11 H 2.999460 2.186422 3.045501 1.091842 1.908802 12 C 4.321941 2.595199 2.632441 1.508272 2.352614 13 H 4.604150 2.850214 2.528185 2.168452 2.619450 14 H 4.965008 3.526940 3.695037 2.165776 2.670856 15 H 4.879046 2.916022 2.811431 2.152911 3.310403 16 O 2.062705 2.411155 2.742315 2.828422 1.993260 17 O 2.443393 2.846163 3.433071 2.493129 1.167797 18 H 2.886526 2.974213 3.754126 3.737247 4.456935 19 O 2.730091 1.442893 1.969773 2.463707 3.445007 20 O 2.609226 2.354132 3.244815 2.845140 3.654917 11 12 13 14 15 11 H 0.000000 12 C 2.211937 0.000000 13 H 3.109106 1.096782 0.000000 14 H 2.512728 1.095027 1.777198 0.000000 15 H 2.646105 1.102564 1.772529 1.771532 0.000000 16 O 3.506368 3.792629 3.607808 4.406140 4.614824 17 O 2.918649 3.450241 3.497804 3.732278 4.428712 18 H 3.407518 4.970881 5.598001 5.687232 4.911968 19 O 2.644567 3.440771 3.906727 4.351384 3.335120 20 O 2.446553 4.078150 4.781624 4.740176 4.067387 16 17 18 19 20 16 O 0.000000 17 O 1.423115 0.000000 18 H 4.646907 4.916903 0.000000 19 O 3.695619 4.117112 1.888914 0.000000 20 O 4.173593 4.259188 0.973834 1.465844 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 6 0 2.359080 0.085427 -0.760191 2 1 0 2.475201 1.171434 -0.836340 3 1 0 3.264155 -0.334777 -0.310931 4 1 0 2.252971 -0.320858 -1.772711 5 6 0 1.139468 -0.248801 0.085716 6 1 0 1.279873 0.046432 1.131884 7 6 0 -0.174133 0.388780 -0.454998 8 1 0 -0.198181 0.240264 -1.542855 9 6 0 -1.426289 -0.191713 0.172985 10 1 0 -0.873496 -1.358399 0.694458 11 1 0 -1.707871 0.309501 1.101217 12 6 0 -2.568260 -0.572699 -0.735661 13 1 0 -2.242123 -1.247680 -1.536264 14 1 0 -3.378415 -1.059591 -0.182789 15 1 0 -2.988962 0.327202 -1.214029 16 8 0 0.979745 -1.671841 0.030878 17 8 0 0.018029 -2.042489 1.012192 18 1 0 0.570110 2.843167 1.051001 19 8 0 -0.130179 1.829078 -0.380507 20 8 0 -0.171653 2.212419 1.033717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5948454 1.5018050 0.9707799 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 507.5675575827 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 = 507.5558805416 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-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) = -497.814878410 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 0.92432797D+02 **** Warning!!: The largest beta MO coefficient is 0.87995558D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-01 9.49D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.47D-03 2.04D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.59D-04 3.36D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.63D-06 4.28D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-07 4.13D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-09 4.66D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-11 3.50D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-13 4.36D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.52D-14 1.03D-08. 2 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.52D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 474 with 63 vectors. 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 -- -19.33173 -19.32500 -19.31712 -19.30768 -10.36301 Alpha occ. eigenvalues -- -10.35384 -10.32265 -10.29712 -10.29104 -1.23389 Alpha occ. eigenvalues -- -1.22651 -1.03660 -0.99492 -0.90572 -0.85182 Alpha occ. eigenvalues -- -0.79459 -0.71373 -0.70217 -0.63718 -0.61283 Alpha occ. eigenvalues -- -0.59094 -0.57754 -0.55845 -0.53104 -0.52888 Alpha occ. eigenvalues -- -0.50814 -0.49607 -0.48903 -0.48098 -0.46180 Alpha occ. eigenvalues -- -0.45276 -0.45038 -0.42099 -0.41747 -0.36584 Alpha occ. eigenvalues -- -0.34870 -0.31040 Alpha virt. eigenvalues -- 0.02628 0.03318 0.03604 0.04358 0.05164 Alpha virt. eigenvalues -- 0.05416 0.05592 0.06268 0.07027 0.07609 Alpha virt. eigenvalues -- 0.07878 0.07990 0.09910 0.10589 0.11219 Alpha virt. eigenvalues -- 0.11327 0.11709 0.11857 0.12572 0.12693 Alpha virt. eigenvalues -- 0.13360 0.14021 0.14214 0.14760 0.15157 Alpha virt. eigenvalues -- 0.15433 0.15896 0.16200 0.16984 0.17556 Alpha virt. eigenvalues -- 0.17915 0.19089 0.19443 0.19648 0.20639 Alpha virt. eigenvalues -- 0.21013 0.21202 0.21669 0.22616 0.23176 Alpha virt. eigenvalues -- 0.23632 0.23988 0.24703 0.24844 0.25207 Alpha virt. eigenvalues -- 0.26013 0.26331 0.26743 0.27584 0.27800 Alpha virt. eigenvalues -- 0.28536 0.28575 0.29374 0.29732 0.30534 Alpha virt. eigenvalues -- 0.31102 0.31795 0.32273 0.32875 0.32930 Alpha virt. eigenvalues -- 0.33421 0.33882 0.34519 0.35506 0.35887 Alpha virt. eigenvalues -- 0.36209 0.36528 0.36997 0.37379 0.37627 Alpha virt. eigenvalues -- 0.38233 0.38672 0.39074 0.39822 0.40228 Alpha virt. eigenvalues -- 0.40728 0.40952 0.41220 0.41911 0.41947 Alpha virt. eigenvalues -- 0.42344 0.42754 0.42994 0.44167 0.44634 Alpha virt. eigenvalues -- 0.45066 0.45337 0.45633 0.46526 0.47060 Alpha virt. eigenvalues -- 0.48041 0.48475 0.48846 0.49361 0.49949 Alpha virt. eigenvalues -- 0.51038 0.51321 0.51559 0.52460 0.52718 Alpha virt. eigenvalues -- 0.53213 0.53674 0.54210 0.54386 0.54456 Alpha virt. eigenvalues -- 0.55710 0.56197 0.57873 0.57988 0.58417 Alpha virt. eigenvalues -- 0.58902 0.59303 0.59824 0.60626 0.61042 Alpha virt. eigenvalues -- 0.61923 0.62155 0.63168 0.63601 0.65260 Alpha virt. eigenvalues -- 0.65836 0.66693 0.67367 0.68633 0.69457 Alpha virt. eigenvalues -- 0.69716 0.71007 0.72157 0.72751 0.73481 Alpha virt. eigenvalues -- 0.74040 0.74543 0.75013 0.76097 0.76770 Alpha virt. eigenvalues -- 0.77439 0.77686 0.79096 0.79418 0.79951 Alpha virt. eigenvalues -- 0.80569 0.80892 0.81623 0.82211 0.82876 Alpha virt. eigenvalues -- 0.83179 0.84211 0.84944 0.85403 0.85799 Alpha virt. eigenvalues -- 0.86466 0.87184 0.87699 0.88772 0.89141 Alpha virt. eigenvalues -- 0.89672 0.89966 0.91112 0.91861 0.92172 Alpha virt. eigenvalues -- 0.92311 0.93328 0.93864 0.94183 0.95086 Alpha virt. eigenvalues -- 0.96070 0.96422 0.97131 0.97340 0.98466 Alpha virt. eigenvalues -- 0.98985 0.99668 1.00490 1.00842 1.01520 Alpha virt. eigenvalues -- 1.02053 1.02235 1.02909 1.03850 1.05066 Alpha virt. eigenvalues -- 1.05391 1.05909 1.06716 1.08290 1.08834 Alpha virt. eigenvalues -- 1.08967 1.09650 1.10489 1.11257 1.11575 Alpha virt. eigenvalues -- 1.12483 1.12596 1.13483 1.14365 1.14532 Alpha virt. eigenvalues -- 1.15367 1.15926 1.16855 1.17331 1.18341 Alpha virt. eigenvalues -- 1.19821 1.20079 1.20672 1.21269 1.21768 Alpha virt. eigenvalues -- 1.22900 1.23396 1.24452 1.25753 1.26004 Alpha virt. eigenvalues -- 1.26759 1.27084 1.27669 1.29631 1.29997 Alpha virt. eigenvalues -- 1.30339 1.30846 1.31675 1.32544 1.33746 Alpha virt. eigenvalues -- 1.35094 1.35585 1.37305 1.37726 1.38683 Alpha virt. eigenvalues -- 1.39612 1.40079 1.41437 1.42118 1.42554 Alpha virt. eigenvalues -- 1.43249 1.43916 1.45226 1.45925 1.46717 Alpha virt. eigenvalues -- 1.48117 1.48846 1.49461 1.50521 1.51033 Alpha virt. eigenvalues -- 1.51226 1.52243 1.52642 1.53488 1.53908 Alpha virt. eigenvalues -- 1.54434 1.55510 1.56527 1.57073 1.57519 Alpha virt. eigenvalues -- 1.58099 1.58815 1.59223 1.60110 1.60808 Alpha virt. eigenvalues -- 1.61349 1.62159 1.63531 1.63687 1.65060 Alpha virt. eigenvalues -- 1.65353 1.66193 1.66877 1.66988 1.67829 Alpha virt. eigenvalues -- 1.68359 1.69823 1.70179 1.71491 1.71643 Alpha virt. eigenvalues -- 1.72539 1.73265 1.74370 1.74742 1.75484 Alpha virt. eigenvalues -- 1.76846 1.77408 1.78047 1.79080 1.79532 Alpha virt. eigenvalues -- 1.80958 1.81671 1.82760 1.83740 1.85974 Alpha virt. eigenvalues -- 1.86509 1.86942 1.87666 1.88701 1.89982 Alpha virt. eigenvalues -- 1.90338 1.90901 1.91141 1.92795 1.93556 Alpha virt. eigenvalues -- 1.94699 1.95659 1.96808 1.97760 2.00232 Alpha virt. eigenvalues -- 2.00836 2.02312 2.03354 2.04555 2.05352 Alpha virt. eigenvalues -- 2.05844 2.06423 2.08705 2.09992 2.10806 Alpha virt. eigenvalues -- 2.11423 2.12009 2.12726 2.12984 2.14743 Alpha virt. eigenvalues -- 2.15929 2.16179 2.17121 2.19227 2.19682 Alpha virt. eigenvalues -- 2.20071 2.21487 2.22813 2.24224 2.26584 Alpha virt. eigenvalues -- 2.26955 2.27711 2.29637 2.30346 2.32314 Alpha virt. eigenvalues -- 2.33589 2.35689 2.36215 2.38369 2.39233 Alpha virt. eigenvalues -- 2.40579 2.41209 2.42791 2.43884 2.45622 Alpha virt. eigenvalues -- 2.47741 2.49007 2.49167 2.50319 2.51792 Alpha virt. eigenvalues -- 2.53160 2.55044 2.56027 2.56558 2.58445 Alpha virt. eigenvalues -- 2.62265 2.64021 2.65149 2.67084 2.67751 Alpha virt. eigenvalues -- 2.71191 2.71433 2.72580 2.74346 2.76765 Alpha virt. eigenvalues -- 2.79584 2.81287 2.81765 2.83664 2.84877 Alpha virt. eigenvalues -- 2.87058 2.88673 2.89886 2.92847 2.94511 Alpha virt. eigenvalues -- 2.95099 2.96712 2.99295 2.99720 3.00710 Alpha virt. eigenvalues -- 3.01930 3.04463 3.08546 3.10327 3.10899 Alpha virt. eigenvalues -- 3.12756 3.16007 3.16169 3.18306 3.19901 Alpha virt. eigenvalues -- 3.21935 3.24193 3.24378 3.25767 3.28123 Alpha virt. eigenvalues -- 3.29610 3.31453 3.31703 3.32538 3.34968 Alpha virt. eigenvalues -- 3.36854 3.38647 3.39694 3.40574 3.41639 Alpha virt. eigenvalues -- 3.43087 3.43583 3.46320 3.47112 3.47867 Alpha virt. eigenvalues -- 3.49113 3.49470 3.49986 3.52559 3.53860 Alpha virt. eigenvalues -- 3.55535 3.55945 3.59204 3.59638 3.60151 Alpha virt. eigenvalues -- 3.62202 3.63460 3.64238 3.65279 3.66780 Alpha virt. eigenvalues -- 3.67793 3.69448 3.70209 3.71739 3.72595 Alpha virt. eigenvalues -- 3.74106 3.74821 3.76192 3.77068 3.79277 Alpha virt. eigenvalues -- 3.80847 3.81727 3.83168 3.85504 3.86944 Alpha virt. eigenvalues -- 3.88014 3.90541 3.91565 3.92592 3.93587 Alpha virt. eigenvalues -- 3.95301 3.96775 3.97470 3.98014 4.00428 Alpha virt. eigenvalues -- 4.01345 4.03048 4.03816 4.04391 4.06012 Alpha virt. eigenvalues -- 4.06511 4.07403 4.08525 4.09849 4.12747 Alpha virt. eigenvalues -- 4.13474 4.13661 4.14380 4.17168 4.18233 Alpha virt. eigenvalues -- 4.19573 4.21040 4.22201 4.24492 4.25566 Alpha virt. eigenvalues -- 4.26690 4.28068 4.28827 4.30250 4.31382 Alpha virt. eigenvalues -- 4.33784 4.34440 4.36159 4.38783 4.40007 Alpha virt. eigenvalues -- 4.41680 4.42057 4.42946 4.46021 4.48079 Alpha virt. eigenvalues -- 4.49427 4.50026 4.51768 4.53127 4.55251 Alpha virt. eigenvalues -- 4.56230 4.57739 4.58072 4.58972 4.60710 Alpha virt. eigenvalues -- 4.61244 4.63160 4.66424 4.67537 4.68064 Alpha virt. eigenvalues -- 4.69549 4.72717 4.73108 4.75174 4.76707 Alpha virt. eigenvalues -- 4.80756 4.81282 4.82407 4.85027 4.85646 Alpha virt. eigenvalues -- 4.88140 4.91837 4.92260 4.94292 4.96078 Alpha virt. eigenvalues -- 4.96593 5.00086 5.00746 5.02209 5.03401 Alpha virt. eigenvalues -- 5.03479 5.04743 5.05961 5.06427 5.08615 Alpha virt. eigenvalues -- 5.09704 5.11101 5.12755 5.14075 5.15295 Alpha virt. eigenvalues -- 5.18994 5.20614 5.23215 5.23838 5.24952 Alpha virt. eigenvalues -- 5.26778 5.28276 5.28923 5.30484 5.30957 Alpha virt. eigenvalues -- 5.35593 5.36786 5.39884 5.42713 5.43608 Alpha virt. eigenvalues -- 5.46020 5.49517 5.52429 5.54258 5.54761 Alpha virt. eigenvalues -- 5.59224 5.60085 5.62835 5.66046 5.70000 Alpha virt. eigenvalues -- 5.70436 5.72412 5.79827 5.80634 5.82763 Alpha virt. eigenvalues -- 5.86282 5.90086 5.91570 5.92397 5.94697 Alpha virt. eigenvalues -- 5.99095 6.00926 6.04160 6.10397 6.17911 Alpha virt. eigenvalues -- 6.22656 6.24049 6.30764 6.32563 6.33734 Alpha virt. eigenvalues -- 6.36012 6.40732 6.43663 6.46882 6.50700 Alpha virt. eigenvalues -- 6.52261 6.53944 6.54556 6.55733 6.58619 Alpha virt. eigenvalues -- 6.62789 6.63699 6.65860 6.68562 6.71198 Alpha virt. eigenvalues -- 6.72536 6.74796 6.78682 6.80330 6.82930 Alpha virt. eigenvalues -- 6.88483 6.90004 6.90547 6.94060 6.94614 Alpha virt. eigenvalues -- 6.96446 6.98570 7.03149 7.04142 7.07832 Alpha virt. eigenvalues -- 7.08385 7.11510 7.13583 7.15145 7.20015 Alpha virt. eigenvalues -- 7.23846 7.29653 7.33027 7.40268 7.44090 Alpha virt. eigenvalues -- 7.49086 7.53820 7.57992 7.68925 7.80566 Alpha virt. eigenvalues -- 7.84177 7.91938 8.00581 8.11019 8.30521 Alpha virt. eigenvalues -- 8.41260 14.21288 14.60003 15.00524 15.58498 Alpha virt. eigenvalues -- 16.99123 17.51583 17.79028 18.35618 18.78299 Beta occ. eigenvalues -- -19.33071 -19.32504 -19.31611 -19.29784 -10.36328 Beta occ. eigenvalues -- -10.35355 -10.31460 -10.29726 -10.29106 -1.23191 Beta occ. eigenvalues -- -1.21597 -1.03459 -0.97878 -0.89180 -0.84701 Beta occ. eigenvalues -- -0.79217 -0.70403 -0.69613 -0.62500 -0.60932 Beta occ. eigenvalues -- -0.58497 -0.57157 -0.54518 -0.52704 -0.51989 Beta occ. eigenvalues -- -0.49768 -0.49310 -0.48477 -0.47738 -0.45733 Beta occ. eigenvalues -- -0.44815 -0.43759 -0.41626 -0.40229 -0.36072 Beta occ. eigenvalues -- -0.33378 Beta virt. eigenvalues -- -0.04813 0.02652 0.03448 0.03642 0.04425 Beta virt. eigenvalues -- 0.05216 0.05482 0.05705 0.06375 0.07097 Beta virt. eigenvalues -- 0.07647 0.07966 0.08139 0.10109 0.10648 Beta virt. eigenvalues -- 0.11336 0.11407 0.11798 0.11977 0.12633 Beta virt. eigenvalues -- 0.13072 0.13443 0.14116 0.14337 0.14848 Beta virt. eigenvalues -- 0.15229 0.15509 0.15941 0.16293 0.17063 Beta virt. eigenvalues -- 0.17794 0.18020 0.19246 0.19522 0.19755 Beta virt. eigenvalues -- 0.20874 0.21113 0.21465 0.21820 0.22831 Beta virt. eigenvalues -- 0.23371 0.23734 0.24238 0.24859 0.24924 Beta virt. eigenvalues -- 0.25379 0.26094 0.26483 0.26883 0.27878 Beta virt. eigenvalues -- 0.28127 0.28680 0.28743 0.29462 0.29873 Beta virt. eigenvalues -- 0.30739 0.31196 0.31920 0.32367 0.33002 Beta virt. eigenvalues -- 0.33041 0.33553 0.33962 0.34713 0.35579 Beta virt. eigenvalues -- 0.36116 0.36329 0.36622 0.37111 0.37689 Beta virt. eigenvalues -- 0.37823 0.38425 0.38781 0.39112 0.40005 Beta virt. eigenvalues -- 0.40563 0.40918 0.41056 0.41383 0.42038 Beta virt. eigenvalues -- 0.42313 0.42457 0.42899 0.43129 0.44381 Beta virt. eigenvalues -- 0.44704 0.45327 0.45499 0.45843 0.46588 Beta virt. eigenvalues -- 0.47204 0.48174 0.48647 0.49020 0.49453 Beta virt. eigenvalues -- 0.50059 0.51162 0.51432 0.51651 0.52620 Beta virt. eigenvalues -- 0.52806 0.53315 0.53809 0.54439 0.54486 Beta virt. eigenvalues -- 0.54764 0.56036 0.56283 0.57997 0.58137 Beta virt. eigenvalues -- 0.58604 0.59028 0.59391 0.59900 0.60695 Beta virt. eigenvalues -- 0.61094 0.62061 0.62402 0.63313 0.63679 Beta virt. eigenvalues -- 0.65371 0.65925 0.66755 0.67477 0.68704 Beta virt. eigenvalues -- 0.69500 0.70033 0.71138 0.72215 0.72861 Beta virt. eigenvalues -- 0.73604 0.74162 0.74653 0.75072 0.76153 Beta virt. eigenvalues -- 0.76881 0.77480 0.77756 0.79169 0.79520 Beta virt. eigenvalues -- 0.80091 0.80675 0.81056 0.81814 0.82301 Beta virt. eigenvalues -- 0.82961 0.83256 0.84302 0.85019 0.85456 Beta virt. eigenvalues -- 0.85952 0.86532 0.87321 0.87775 0.88857 Beta virt. eigenvalues -- 0.89213 0.89779 0.90022 0.91260 0.91883 Beta virt. eigenvalues -- 0.92323 0.92487 0.93379 0.93967 0.94277 Beta virt. eigenvalues -- 0.95225 0.96148 0.96535 0.97259 0.97483 Beta virt. eigenvalues -- 0.98558 0.99058 0.99770 1.00553 1.00945 Beta virt. eigenvalues -- 1.01595 1.02143 1.02319 1.03002 1.03945 Beta virt. eigenvalues -- 1.05141 1.05615 1.06162 1.06803 1.08418 Beta virt. eigenvalues -- 1.09015 1.09124 1.09774 1.10609 1.11275 Beta virt. eigenvalues -- 1.11650 1.12556 1.12688 1.13563 1.14429 Beta virt. eigenvalues -- 1.14587 1.15414 1.16005 1.16944 1.17434 Beta virt. eigenvalues -- 1.18442 1.19847 1.20100 1.20870 1.21345 Beta virt. eigenvalues -- 1.21858 1.22926 1.23491 1.24598 1.25855 Beta virt. eigenvalues -- 1.26067 1.26846 1.27157 1.27762 1.29738 Beta virt. eigenvalues -- 1.30083 1.30399 1.30874 1.31729 1.32606 Beta virt. eigenvalues -- 1.33777 1.35147 1.35642 1.37342 1.37876 Beta virt. eigenvalues -- 1.38745 1.39753 1.40120 1.41558 1.42158 Beta virt. eigenvalues -- 1.42632 1.43358 1.44012 1.45302 1.46086 Beta virt. eigenvalues -- 1.46836 1.48189 1.48968 1.49552 1.50637 Beta virt. eigenvalues -- 1.51161 1.51364 1.52487 1.52833 1.53592 Beta virt. eigenvalues -- 1.53972 1.54579 1.55615 1.56700 1.57121 Beta virt. eigenvalues -- 1.57730 1.58241 1.58900 1.59452 1.60350 Beta virt. eigenvalues -- 1.60865 1.61408 1.62445 1.63596 1.63882 Beta virt. eigenvalues -- 1.65149 1.65715 1.66297 1.66966 1.67136 Beta virt. eigenvalues -- 1.68042 1.68518 1.70062 1.70391 1.71687 Beta virt. eigenvalues -- 1.71828 1.72768 1.73405 1.74551 1.74987 Beta virt. eigenvalues -- 1.75611 1.76941 1.77607 1.78261 1.79187 Beta virt. eigenvalues -- 1.79786 1.81102 1.81735 1.82912 1.83899 Beta virt. eigenvalues -- 1.86240 1.86658 1.87045 1.87849 1.88865 Beta virt. eigenvalues -- 1.90075 1.90566 1.91114 1.91457 1.92971 Beta virt. eigenvalues -- 1.93687 1.94878 1.95835 1.96970 1.97888 Beta virt. eigenvalues -- 2.00598 2.01088 2.02531 2.03573 2.04700 Beta virt. eigenvalues -- 2.05607 2.06047 2.06608 2.08783 2.10279 Beta virt. eigenvalues -- 2.10883 2.11569 2.12185 2.13015 2.13175 Beta virt. eigenvalues -- 2.14886 2.16126 2.16374 2.17304 2.19517 Beta virt. eigenvalues -- 2.19949 2.20305 2.21634 2.22936 2.24584 Beta virt. eigenvalues -- 2.26822 2.27181 2.27864 2.30025 2.30634 Beta virt. eigenvalues -- 2.32503 2.33813 2.35870 2.36451 2.38724 Beta virt. eigenvalues -- 2.39452 2.40745 2.41533 2.43052 2.44115 Beta virt. eigenvalues -- 2.45825 2.48009 2.49279 2.49562 2.50599 Beta virt. eigenvalues -- 2.52055 2.53750 2.55209 2.56250 2.56794 Beta virt. eigenvalues -- 2.58636 2.62529 2.64205 2.65403 2.67326 Beta virt. eigenvalues -- 2.67968 2.71339 2.71692 2.72740 2.74527 Beta virt. eigenvalues -- 2.77108 2.79874 2.81554 2.82217 2.83926 Beta virt. eigenvalues -- 2.85063 2.87381 2.88895 2.90151 2.93103 Beta virt. eigenvalues -- 2.94826 2.95598 2.97041 2.99638 2.99981 Beta virt. eigenvalues -- 3.00873 3.02117 3.04707 3.08752 3.10541 Beta virt. eigenvalues -- 3.11178 3.12961 3.16282 3.16459 3.18540 Beta virt. eigenvalues -- 3.20148 3.22290 3.24444 3.24545 3.26095 Beta virt. eigenvalues -- 3.28299 3.29854 3.31637 3.32051 3.32776 Beta virt. eigenvalues -- 3.35334 3.37180 3.39026 3.39897 3.41027 Beta virt. eigenvalues -- 3.42001 3.43257 3.43843 3.46586 3.47342 Beta virt. eigenvalues -- 3.48158 3.49537 3.49636 3.50483 3.52906 Beta virt. eigenvalues -- 3.54061 3.56091 3.56158 3.59427 3.60115 Beta virt. eigenvalues -- 3.60434 3.62422 3.63888 3.64640 3.65409 Beta virt. eigenvalues -- 3.67111 3.68051 3.69898 3.70630 3.72025 Beta virt. eigenvalues -- 3.73002 3.74235 3.75298 3.76481 3.77395 Beta virt. eigenvalues -- 3.79554 3.81847 3.82004 3.83478 3.85710 Beta virt. eigenvalues -- 3.87279 3.88214 3.91178 3.91725 3.93062 Beta virt. eigenvalues -- 3.93812 3.95619 3.96969 3.97748 3.98216 Beta virt. eigenvalues -- 4.00603 4.01866 4.03657 4.04065 4.04718 Beta virt. eigenvalues -- 4.06175 4.06729 4.07488 4.08763 4.10215 Beta virt. eigenvalues -- 4.13159 4.13723 4.13804 4.14758 4.17909 Beta virt. eigenvalues -- 4.18748 4.19827 4.21348 4.22568 4.24801 Beta virt. eigenvalues -- 4.25718 4.26880 4.28382 4.29227 4.30503 Beta virt. eigenvalues -- 4.31965 4.33987 4.34866 4.36569 4.39019 Beta virt. eigenvalues -- 4.40171 4.41908 4.42382 4.43221 4.46282 Beta virt. eigenvalues -- 4.48456 4.49630 4.50260 4.52095 4.53339 Beta virt. eigenvalues -- 4.55714 4.56588 4.57779 4.58342 4.59205 Beta virt. eigenvalues -- 4.60973 4.61268 4.63418 4.66596 4.67711 Beta virt. eigenvalues -- 4.68251 4.69655 4.72922 4.73509 4.75294 Beta virt. eigenvalues -- 4.77093 4.80969 4.81535 4.82690 4.85173 Beta virt. eigenvalues -- 4.86115 4.88374 4.92087 4.92593 4.94452 Beta virt. eigenvalues -- 4.96479 4.96756 5.00281 5.01086 5.02557 Beta virt. eigenvalues -- 5.03586 5.03894 5.05011 5.06197 5.06626 Beta virt. eigenvalues -- 5.08615 5.10026 5.11310 5.12987 5.14221 Beta virt. eigenvalues -- 5.15382 5.19170 5.20968 5.23376 5.24053 Beta virt. eigenvalues -- 5.25109 5.27033 5.28594 5.29263 5.30642 Beta virt. eigenvalues -- 5.31329 5.35782 5.36926 5.40045 5.42997 Beta virt. eigenvalues -- 5.43876 5.46424 5.49805 5.52635 5.54594 Beta virt. eigenvalues -- 5.55017 5.59301 5.60335 5.63190 5.66433 Beta virt. eigenvalues -- 5.70531 5.70763 5.72986 5.80658 5.80886 Beta virt. eigenvalues -- 5.83233 5.86453 5.90323 5.91730 5.92555 Beta virt. eigenvalues -- 5.94930 5.99407 6.01135 6.04245 6.10782 Beta virt. eigenvalues -- 6.18011 6.22881 6.24611 6.30812 6.33043 Beta virt. eigenvalues -- 6.34568 6.36598 6.41039 6.44004 6.47530 Beta virt. eigenvalues -- 6.50794 6.52420 6.54233 6.54726 6.55848 Beta virt. eigenvalues -- 6.58937 6.63387 6.64437 6.66281 6.68740 Beta virt. eigenvalues -- 6.72475 6.72864 6.75095 6.78981 6.80453 Beta virt. eigenvalues -- 6.83099 6.88625 6.90589 6.91769 6.94346 Beta virt. eigenvalues -- 6.94797 6.96654 6.99160 7.04214 7.04781 Beta virt. eigenvalues -- 7.08695 7.08837 7.12206 7.14428 7.15410 Beta virt. eigenvalues -- 7.20636 7.25786 7.29996 7.34102 7.41102 Beta virt. eigenvalues -- 7.44809 7.49434 7.54675 7.59418 7.69216 Beta virt. eigenvalues -- 7.81773 7.84630 7.93885 8.01954 8.11103 Beta virt. eigenvalues -- 8.30599 8.41739 14.22555 14.60133 15.00607 Beta virt. eigenvalues -- 15.58595 16.99676 17.51674 17.79087 18.36100 Beta virt. eigenvalues -- 18.78469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.245371 0.371390 0.431944 0.441200 -0.249389 -0.132311 2 H 0.371390 0.346982 -0.006708 -0.001458 0.019192 0.002493 3 H 0.431944 -0.006708 0.369042 0.000679 -0.049505 -0.009614 4 H 0.441200 -0.001458 0.000679 0.404587 -0.027197 -0.013717 5 C -0.249389 0.019192 -0.049505 -0.027197 5.848448 0.406618 6 H -0.132311 0.002493 -0.009614 -0.013717 0.406618 0.549798 7 C 0.005585 -0.032041 -0.004246 -0.054644 -0.419597 -0.025908 8 H -0.062600 -0.007812 0.003357 -0.026724 -0.126477 0.001514 9 C -0.004690 0.006666 -0.002163 0.013068 0.205798 -0.006026 10 H 0.007970 0.000485 0.000759 0.000323 -0.030619 0.005782 11 H 0.001985 -0.000934 -0.000047 0.001345 -0.018693 -0.014232 12 C -0.004651 -0.000277 -0.000967 0.000969 0.015131 -0.002132 13 H 0.001023 -0.000117 0.000026 0.000446 0.013832 0.000476 14 H -0.000229 0.000103 -0.000078 -0.000143 -0.006078 -0.000955 15 H 0.000337 -0.000100 0.000000 0.000200 0.002258 0.000078 16 O 0.081914 -0.003417 0.012832 0.012251 -0.205472 -0.099611 17 O -0.020281 0.001676 -0.002097 -0.004097 -0.064807 0.026844 18 H 0.000096 0.003011 0.000236 0.000138 0.019224 -0.000869 19 O 0.003905 0.015036 0.000990 0.001296 0.104162 -0.010785 20 O 0.002996 0.003974 0.001851 0.000527 -0.007838 0.010975 7 8 9 10 11 12 1 C 0.005585 -0.062600 -0.004690 0.007970 0.001985 -0.004651 2 H -0.032041 -0.007812 0.006666 0.000485 -0.000934 -0.000277 3 H -0.004246 0.003357 -0.002163 0.000759 -0.000047 -0.000967 4 H -0.054644 -0.026724 0.013068 0.000323 0.001345 0.000969 5 C -0.419597 -0.126477 0.205798 -0.030619 -0.018693 0.015131 6 H -0.025908 0.001514 -0.006026 0.005782 -0.014232 -0.002132 7 C 6.662819 0.307110 -0.359087 0.058705 -0.141843 -0.065097 8 H 0.307110 0.665833 -0.174017 0.000181 0.005878 0.007239 9 C -0.359087 -0.174017 6.386744 0.093617 0.361700 -0.019191 10 H 0.058705 0.000181 0.093617 0.376068 -0.015353 -0.026324 11 H -0.141843 0.005878 0.361700 -0.015353 0.542862 -0.039946 12 C -0.065097 0.007239 -0.019191 -0.026324 -0.039946 5.868610 13 H -0.006400 -0.012857 0.006708 -0.004990 -0.012221 0.365525 14 H 0.009506 0.003524 -0.026920 -0.004266 -0.003195 0.429536 15 H -0.018939 -0.007146 -0.003222 -0.001786 0.000029 0.391983 16 O 0.046965 0.042730 0.025768 0.017238 0.010380 0.003037 17 O 0.093720 -0.006405 -0.227705 0.067847 -0.018108 0.000292 18 H -0.015858 -0.003542 0.003470 -0.000063 0.003167 0.001656 19 O -0.441790 0.039778 0.072051 -0.007858 0.029734 0.002909 20 O -0.136570 -0.009589 0.039626 0.000692 -0.018771 -0.000865 13 14 15 16 17 18 1 C 0.001023 -0.000229 0.000337 0.081914 -0.020281 0.000096 2 H -0.000117 0.000103 -0.000100 -0.003417 0.001676 0.003011 3 H 0.000026 -0.000078 0.000000 0.012832 -0.002097 0.000236 4 H 0.000446 -0.000143 0.000200 0.012251 -0.004097 0.000138 5 C 0.013832 -0.006078 0.002258 -0.205472 -0.064807 0.019224 6 H 0.000476 -0.000955 0.000078 -0.099611 0.026844 -0.000869 7 C -0.006400 0.009506 -0.018939 0.046965 0.093720 -0.015858 8 H -0.012857 0.003524 -0.007146 0.042730 -0.006405 -0.003542 9 C 0.006708 -0.026920 -0.003222 0.025768 -0.227705 0.003470 10 H -0.004990 -0.004266 -0.001786 0.017238 0.067847 -0.000063 11 H -0.012221 -0.003195 0.000029 0.010380 -0.018108 0.003167 12 C 0.365525 0.429536 0.391983 0.003037 0.000292 0.001656 13 H 0.368213 -0.004135 0.001128 -0.000866 -0.001057 0.000302 14 H -0.004135 0.372375 0.001167 0.002712 -0.001177 -0.000076 15 H 0.001128 0.001167 0.344695 -0.000804 0.000535 0.000071 16 O -0.000866 0.002712 -0.000804 8.731477 -0.196232 0.000463 17 O -0.001057 -0.001177 0.000535 -0.196232 8.895777 0.000166 18 H 0.000302 -0.000076 0.000071 0.000463 0.000166 0.688220 19 O -0.005595 0.000701 0.003438 0.001103 0.000625 0.024229 20 O -0.000205 -0.000092 0.001018 0.005420 -0.003798 0.130709 19 20 1 C 0.003905 0.002996 2 H 0.015036 0.003974 3 H 0.000990 0.001851 4 H 0.001296 0.000527 5 C 0.104162 -0.007838 6 H -0.010785 0.010975 7 C -0.441790 -0.136570 8 H 0.039778 -0.009589 9 C 0.072051 0.039626 10 H -0.007858 0.000692 11 H 0.029734 -0.018771 12 C 0.002909 -0.000865 13 H -0.005595 -0.000205 14 H 0.000701 -0.000092 15 H 0.003438 0.001018 16 O 0.001103 0.005420 17 O 0.000625 -0.003798 18 H 0.024229 0.130709 19 O 8.860159 -0.137393 20 O -0.137393 8.393232 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.019121 -0.004664 0.007037 -0.000446 -0.044523 -0.000322 2 H -0.004664 0.001229 -0.001601 0.000156 0.009544 -0.000127 3 H 0.007037 -0.001601 0.003029 0.000086 -0.015171 0.000221 4 H -0.000446 0.000156 0.000086 -0.000144 -0.003163 0.000390 5 C -0.044523 0.009544 -0.015171 -0.003163 0.141645 -0.007735 6 H -0.000322 -0.000127 0.000221 0.000390 -0.007735 0.001121 7 C 0.031892 -0.004838 0.005380 0.003630 -0.086930 0.013843 8 H -0.001170 0.000053 0.000025 0.000127 0.001124 -0.000332 9 C -0.017114 0.000988 -0.001549 -0.002028 0.069905 -0.005644 10 H 0.001537 -0.000241 0.000246 -0.000073 -0.013410 -0.000568 11 H -0.001762 0.000101 -0.000122 -0.000130 0.006232 -0.000842 12 C -0.000488 -0.000027 0.000029 0.000134 0.002488 0.000089 13 H -0.000203 0.000026 -0.000033 -0.000044 0.000024 -0.000115 14 H 0.000076 0.000003 0.000003 0.000014 0.000360 0.000011 15 H -0.000073 -0.000007 -0.000002 0.000005 -0.000260 0.000036 16 O 0.003944 -0.000872 0.003115 0.000007 -0.010078 -0.002191 17 O 0.009139 -0.000209 0.000331 0.000959 -0.022503 0.005630 18 H 0.000306 0.000001 0.000023 0.000019 -0.000908 0.000012 19 O -0.001776 0.000285 -0.000439 -0.000222 0.007863 -0.002279 20 O -0.000411 -0.000052 0.000078 -0.000036 -0.000207 -0.000295 7 8 9 10 11 12 1 C 0.031892 -0.001170 -0.017114 0.001537 -0.001762 -0.000488 2 H -0.004838 0.000053 0.000988 -0.000241 0.000101 -0.000027 3 H 0.005380 0.000025 -0.001549 0.000246 -0.000122 0.000029 4 H 0.003630 0.000127 -0.002028 -0.000073 -0.000130 0.000134 5 C -0.086930 0.001124 0.069905 -0.013410 0.006232 0.002488 6 H 0.013843 -0.000332 -0.005644 -0.000568 -0.000842 0.000089 7 C 0.103668 -0.006521 -0.103569 0.026230 -0.018826 -0.003333 8 H -0.006521 0.001055 0.011394 0.000034 -0.000061 -0.000416 9 C -0.103569 0.011394 0.813669 -0.037482 0.039527 -0.000884 10 H 0.026230 0.000034 -0.037482 -0.089398 -0.006346 -0.000355 11 H -0.018826 -0.000061 0.039527 -0.006346 -0.023796 0.010347 12 C -0.003333 -0.000416 -0.000884 -0.000355 0.010347 -0.006974 13 H 0.001706 -0.000403 0.000335 0.000895 -0.000273 0.000142 14 H 0.000253 -0.000105 -0.000364 0.002473 -0.001534 -0.000684 15 H 0.000641 0.000252 -0.008475 -0.000726 0.001427 0.015844 16 O -0.013164 0.001488 0.034155 -0.005453 0.001720 -0.000812 17 O 0.046796 -0.001183 -0.152473 -0.004952 -0.008647 -0.002349 18 H 0.000294 0.000008 0.000137 0.000115 -0.000125 -0.000064 19 O -0.026402 0.002288 -0.000831 -0.003643 0.003335 0.001323 20 O 0.002380 0.000150 -0.002132 0.000107 0.000341 -0.000231 13 14 15 16 17 18 1 C -0.000203 0.000076 -0.000073 0.003944 0.009139 0.000306 2 H 0.000026 0.000003 -0.000007 -0.000872 -0.000209 0.000001 3 H -0.000033 0.000003 -0.000002 0.003115 0.000331 0.000023 4 H -0.000044 0.000014 0.000005 0.000007 0.000959 0.000019 5 C 0.000024 0.000360 -0.000260 -0.010078 -0.022503 -0.000908 6 H -0.000115 0.000011 0.000036 -0.002191 0.005630 0.000012 7 C 0.001706 0.000253 0.000641 -0.013164 0.046796 0.000294 8 H -0.000403 -0.000105 0.000252 0.001488 -0.001183 0.000008 9 C 0.000335 -0.000364 -0.008475 0.034155 -0.152473 0.000137 10 H 0.000895 0.002473 -0.000726 -0.005453 -0.004952 0.000115 11 H -0.000273 -0.001534 0.001427 0.001720 -0.008647 -0.000125 12 C 0.000142 -0.000684 0.015844 -0.000812 -0.002349 -0.000064 13 H 0.004434 0.001201 0.000137 -0.000364 0.000073 -0.000005 14 H 0.001201 0.003025 -0.000910 -0.000197 0.000279 0.000001 15 H 0.000137 -0.000910 0.017882 -0.000161 0.000820 -0.000003 16 O -0.000364 -0.000197 -0.000161 0.048535 -0.027404 0.000020 17 O 0.000073 0.000279 0.000820 -0.027404 0.520224 0.000092 18 H -0.000005 0.000001 -0.000003 0.000020 0.000092 -0.000344 19 O 0.000062 -0.000018 -0.000154 0.001675 -0.003729 0.000506 20 O -0.000013 0.000021 0.000004 -0.000147 0.000630 -0.000005 19 20 1 C -0.001776 -0.000411 2 H 0.000285 -0.000052 3 H -0.000439 0.000078 4 H -0.000222 -0.000036 5 C 0.007863 -0.000207 6 H -0.002279 -0.000295 7 C -0.026402 0.002380 8 H 0.002288 0.000150 9 C -0.000831 -0.002132 10 H -0.003643 0.000107 11 H 0.003335 0.000341 12 C 0.001323 -0.000231 13 H 0.000062 -0.000013 14 H -0.000018 0.000021 15 H -0.000154 0.000004 16 O 0.001675 -0.000147 17 O -0.003729 0.000630 18 H 0.000506 -0.000005 19 O 0.053507 0.000545 20 O 0.000545 -0.002606 Mulliken charges and spin densities: 1 2 1 C -1.121567 0.000097 2 H 0.281858 -0.000254 3 H 0.253711 0.000686 4 H 0.250950 -0.000762 5 C 0.571009 0.034294 6 H 0.311582 0.000901 7 C 0.537609 -0.026867 8 H 0.360025 0.007807 9 C -0.392193 0.637564 10 H 0.461591 -0.131009 11 H 0.326263 0.000566 12 C -0.927436 0.013778 13 H 0.290764 0.007582 14 H 0.227722 0.003910 15 H 0.285059 0.026274 16 O -0.487889 0.033816 17 O -0.541716 0.361523 18 H 0.145251 0.000079 19 O -0.556695 0.031895 20 O -0.275899 -0.001882 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.335048 -0.000233 5 C 0.882591 0.035196 7 C 0.897634 -0.019061 9 C -0.065930 0.638131 12 C -0.123891 0.051544 16 O -0.487889 0.033816 17 O -0.080125 0.230514 19 O -0.556695 0.031895 20 O -0.130647 -0.001803 APT charges: 1 1 C -2.355776 2 H 0.528449 3 H 0.810141 4 H 0.575513 5 C 0.343995 6 H 0.598943 7 C -0.167260 8 H 0.505811 9 C -0.324540 10 H 0.501238 11 H 0.607660 12 C -2.253322 13 H 0.525796 14 H 0.841510 15 H 0.648268 16 O -0.359688 17 O -0.562582 18 H 0.715997 19 O -0.402149 20 O -0.778004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.441674 5 C 0.942938 7 C 0.338551 9 C 0.283121 12 C -0.237748 16 O -0.359688 17 O -0.061344 19 O -0.402149 20 O -0.062006 Electronic spatial extent (au): = 1315.1783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0537 Y= 2.5012 Z= -0.8716 Tot= 2.6493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9635 YY= -60.6998 ZZ= -54.5620 XY= 6.4614 XZ= 1.0103 YZ= 4.1503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7783 YY= -5.9581 ZZ= 0.1798 XY= 6.4614 XZ= 1.0103 YZ= 4.1503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3231 YYY= 33.3452 ZZZ= 2.3121 XYY= 8.4257 XXY= 1.3306 XXZ= 3.1446 XZZ= 1.4744 YZZ= 4.2361 YYZ= 5.8498 XYZ= 4.4153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.0025 YYYY= -604.5024 ZZZZ= -227.6926 XXXY= -1.5121 XXXZ= 0.3374 YYYX= 36.8197 YYYZ= 38.5073 ZZZX= -0.0419 ZZZY= 8.8826 XXYY= -232.2953 XXZZ= -167.1268 YYZZ= -142.2806 XXYZ= -0.8294 YYXZ= 12.1735 ZZXY= 2.5008 N-N= 5.075558805416D+02 E-N=-2.181999433103D+03 KE= 4.946322288229D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.061 -3.497 95.734 -0.616 -1.922 93.401 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00070 -0.79202 -0.28261 -0.26419 2 H(1) -0.00011 -0.48771 -0.17403 -0.16268 3 H(1) 0.00027 1.18719 0.42362 0.39600 4 H(1) -0.00003 -0.11239 -0.04011 -0.03749 5 C(13) -0.00095 -1.06663 -0.38060 -0.35579 6 H(1) 0.00080 3.56402 1.27173 1.18883 7 C(13) 0.00996 11.20140 3.99694 3.73638 8 H(1) 0.00082 3.68665 1.31549 1.22973 9 C(13) 0.07923 89.07492 31.78415 29.71220 10 H(1) -0.02497 -111.61356 -39.82649 -37.23028 11 H(1) -0.00604 -26.99095 -9.63104 -9.00321 12 C(13) -0.00717 -8.05929 -2.87575 -2.68829 13 H(1) 0.00449 20.08393 7.16645 6.69928 14 H(1) 0.00201 8.97779 3.20350 2.99467 15 H(1) 0.02062 92.14917 32.88112 30.73766 16 O(17) 0.01978 -11.98928 -4.27807 -3.99919 17 O(17) 0.03071 -18.61805 -6.64338 -6.21031 18 H(1) -0.00004 -0.18959 -0.06765 -0.06324 19 O(17) 0.00780 -4.72705 -1.68673 -1.57677 20 O(17) 0.00280 -1.69734 -0.60565 -0.56617 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002663 -0.001366 -0.001296 2 Atom 0.001817 -0.000350 -0.001468 3 Atom 0.002936 -0.001273 -0.001662 4 Atom 0.001419 -0.001635 0.000216 5 Atom 0.015390 0.004241 -0.019631 6 Atom 0.003534 0.000569 -0.004103 7 Atom 0.002137 -0.011095 0.008958 8 Atom -0.001904 -0.003021 0.004925 9 Atom -0.248849 0.501133 -0.252285 10 Atom 0.013888 0.063345 -0.077232 11 Atom -0.036087 0.003046 0.033042 12 Atom 0.009951 -0.008364 -0.001586 13 Atom -0.004616 -0.003764 0.008379 14 Atom 0.011938 -0.004595 -0.007343 15 Atom 0.001005 0.000093 -0.001098 16 Atom 0.170997 -0.076700 -0.094297 17 Atom 0.413339 0.043593 -0.456932 18 Atom -0.001046 0.002103 -0.001057 19 Atom -0.065263 0.138858 -0.073595 20 Atom 0.000798 0.010407 -0.011204 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000798 -0.002783 -0.000749 2 Atom 0.001913 -0.001387 -0.001131 3 Atom 0.001243 -0.001219 -0.000450 4 Atom 0.000596 -0.002820 -0.000998 5 Atom -0.019684 0.008058 -0.014238 6 Atom 0.004820 0.003533 0.002173 7 Atom 0.003250 -0.000108 -0.008936 8 Atom 0.001610 -0.007545 -0.005342 9 Atom -0.339657 0.125156 -0.331594 10 Atom -0.142987 0.062168 -0.083170 11 Atom -0.022565 -0.015684 0.020752 12 Atom -0.013030 0.024130 -0.009282 13 Atom 0.002526 0.007198 0.006736 14 Atom 0.005201 0.003217 0.000377 15 Atom -0.002804 0.007902 -0.003902 16 Atom -0.092582 0.173986 -0.031248 17 Atom -1.057935 0.666066 -0.574827 18 Atom 0.002040 0.001224 0.001699 19 Atom 0.075940 -0.017595 -0.044758 20 Atom 0.003154 0.006111 -0.003184 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0028 -0.376 -0.134 -0.125 0.4151 0.2286 0.8806 1 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 -0.2659 0.9561 -0.1229 Bcc 0.0043 0.576 0.206 0.192 0.8701 0.1831 -0.4577 Baa -0.0022 -1.166 -0.416 -0.389 0.0921 0.4510 0.8878 2 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.5857 0.7455 -0.3179 Bcc 0.0036 1.897 0.677 0.633 0.8052 0.4907 -0.3328 Baa -0.0020 -1.073 -0.383 -0.358 0.1516 0.3153 0.9368 3 H(1) Bbb -0.0016 -0.845 -0.301 -0.282 -0.3199 0.9124 -0.2553 Bcc 0.0036 1.918 0.684 0.640 0.9352 0.2610 -0.2392 Baa -0.0024 -1.262 -0.450 -0.421 0.4171 0.5963 0.6859 4 H(1) Bbb -0.0016 -0.827 -0.295 -0.276 -0.5068 0.7790 -0.3691 Bcc 0.0039 2.090 0.746 0.697 0.7544 0.1937 -0.6271 Baa -0.0263 -3.530 -1.260 -1.178 0.0345 0.4404 0.8972 5 C(13) Bbb -0.0082 -1.101 -0.393 -0.367 0.6678 0.6577 -0.3485 Bcc 0.0345 4.631 1.652 1.545 0.7435 -0.6112 0.2714 Baa -0.0055 -2.939 -1.049 -0.980 -0.3267 -0.0777 0.9419 6 H(1) Bbb -0.0029 -1.573 -0.561 -0.525 -0.5486 0.8272 -0.1220 Bcc 0.0085 4.511 1.610 1.505 0.7697 0.5566 0.3129 Baa -0.0150 -2.016 -0.719 -0.673 -0.1727 0.9232 0.3432 7 C(13) Bbb 0.0025 0.336 0.120 0.112 0.9771 0.1166 0.1778 Bcc 0.0125 1.680 0.599 0.560 -0.1242 -0.3661 0.9223 Baa -0.0076 -4.049 -1.445 -1.350 0.6576 0.4631 0.5942 8 H(1) Bbb -0.0042 -2.223 -0.793 -0.742 -0.5767 0.8170 0.0014 Bcc 0.0118 6.272 2.238 2.092 -0.4848 -0.3436 0.8043 Baa -0.3811 -51.141 -18.249 -17.059 0.7607 0.4636 0.4543 9 C(13) Bbb -0.3755 -50.387 -17.979 -16.807 -0.5537 0.0982 0.8269 Bcc 0.7566 101.528 36.228 33.866 -0.3387 0.8806 -0.3314 Baa -0.1166 -62.207 -22.197 -20.750 0.1919 0.5333 0.8239 10 H(1) Bbb -0.1033 -55.124 -19.670 -18.387 0.7740 0.4339 -0.4611 Bcc 0.2199 117.331 41.867 39.137 -0.6034 0.7262 -0.3295 Baa -0.0468 -24.996 -8.919 -8.338 0.9204 0.3824 0.0814 11 H(1) Bbb -0.0038 -2.029 -0.724 -0.677 -0.2758 0.7826 -0.5582 Bcc 0.0507 27.025 9.643 9.015 -0.2771 0.4913 0.8257 Baa -0.0207 -2.780 -0.992 -0.927 -0.6428 -0.1082 0.7584 12 C(13) Bbb -0.0142 -1.903 -0.679 -0.635 0.2004 0.9318 0.3027 Bcc 0.0349 4.683 1.671 1.562 0.7394 -0.3466 0.5772 Baa -0.0079 -4.234 -1.511 -1.412 0.8357 0.2680 -0.4794 13 H(1) Bbb -0.0065 -3.458 -1.234 -1.154 -0.4047 0.8906 -0.2076 Bcc 0.0144 7.692 2.745 2.566 0.3713 0.3675 0.8527 Baa -0.0080 -4.252 -1.517 -1.418 -0.2111 0.2189 0.9526 14 H(1) Bbb -0.0059 -3.174 -1.133 -1.059 -0.2249 0.9376 -0.2653 Bcc 0.0139 7.426 2.650 2.477 0.9512 0.2703 0.1487 Baa -0.0082 -4.369 -1.559 -1.457 -0.6163 0.1551 0.7721 15 H(1) Bbb -0.0019 -1.032 -0.368 -0.344 0.4236 0.8918 0.1589 Bcc 0.0101 5.401 1.927 1.802 0.6639 -0.4250 0.6153 Baa -0.1825 13.203 4.711 4.404 -0.4684 -0.1529 0.8702 16 O(17) Bbb -0.1008 7.291 2.601 2.432 0.1618 0.9534 0.2546 Bcc 0.2832 -20.493 -7.312 -6.836 0.8686 -0.2601 0.4218 Baa -0.8495 61.472 21.935 20.505 0.4994 0.8022 0.3272 17 O(17) Bbb -0.8173 59.141 21.103 19.727 -0.5019 -0.0399 0.8640 Bcc 1.6669 -120.612 -43.038 -40.232 0.7061 -0.5957 0.3827 Baa -0.0023 -1.233 -0.440 -0.411 0.7984 -0.1439 -0.5847 18 H(1) Bbb -0.0016 -0.880 -0.314 -0.293 0.4241 -0.5549 0.7157 Bcc 0.0040 2.112 0.754 0.705 0.4274 0.8194 0.3819 Baa -0.0912 6.601 2.355 2.202 0.9236 -0.2480 0.2923 19 O(17) Bbb -0.0821 5.943 2.121 1.982 -0.2249 0.2671 0.9371 Bcc 0.1733 -12.543 -4.476 -4.184 0.3104 0.9312 -0.1909 Baa -0.0145 1.047 0.374 0.349 -0.3958 0.1658 0.9032 20 O(17) Bbb 0.0030 -0.219 -0.078 -0.073 0.8846 -0.1953 0.4235 Bcc 0.0114 -0.828 -0.295 -0.276 0.2466 0.9666 -0.0694 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.001110098 0.000352970 0.000602006 2 1 -0.000860774 -0.003698829 0.000530226 3 1 -0.003673180 0.001461923 -0.001280473 4 1 -0.000364909 0.001255065 0.003651197 5 6 -0.002387968 -0.006999731 -0.001174014 6 1 -0.000568067 -0.000178162 -0.002958575 7 6 0.002058625 0.005477447 0.000585258 8 1 0.000052961 -0.000394609 0.003306157 9 6 -0.000501110 0.003863303 -0.002660646 10 1 0.009874865 -0.007195443 0.003541414 11 1 0.001183002 -0.002118127 -0.003026394 12 6 0.000111195 -0.000104659 0.000058060 13 1 -0.000430802 0.002508702 0.003238118 14 1 0.003415865 0.001866936 -0.001735023 15 1 0.002408888 -0.003186772 0.002320183 16 8 -0.009100552 0.005499408 0.009834675 17 8 0.000693113 0.011987328 -0.014057133 18 1 -0.008560498 -0.008226375 -0.000378869 19 8 -0.001500478 -0.004742681 0.015747286 20 8 0.009259924 0.002572308 -0.016143453 ------------------------------------------------------------------- Cartesian Forces: Max 0.016143453 RMS 0.005375209 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017439079 RMS 0.004041197 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22108 0.00073 0.00187 0.00206 0.00259 Eigenvalues --- 0.00956 0.01227 0.02353 0.03082 0.03611 Eigenvalues --- 0.04139 0.04380 0.04448 0.05545 0.05617 Eigenvalues --- 0.05662 0.06023 0.06845 0.06994 0.09824 Eigenvalues --- 0.10996 0.11847 0.12239 0.13199 0.14066 Eigenvalues --- 0.14432 0.14695 0.16383 0.16947 0.17705 Eigenvalues --- 0.18668 0.20849 0.22738 0.24710 0.25542 Eigenvalues --- 0.26422 0.28628 0.29424 0.29840 0.31012 Eigenvalues --- 0.31733 0.32678 0.32925 0.33067 0.33359 Eigenvalues --- 0.33424 0.33604 0.33894 0.34030 0.40096 Eigenvalues --- 0.46553 0.48990 0.62896 1.25035 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.93125 -0.16344 -0.11076 -0.10377 0.09223 A28 A18 A8 D25 D26 1 -0.08971 0.07489 0.06442 -0.05875 0.05759 RFO step: Lambda0=3.805998118D-04 Lambda=-4.56173990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04836093 RMS(Int)= 0.00374870 Iteration 2 RMS(Cart)= 0.00372692 RMS(Int)= 0.00003099 Iteration 3 RMS(Cart)= 0.00001750 RMS(Int)= 0.00002884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06896 -0.00380 0.00000 -0.01105 -0.01105 2.05792 R2 2.06799 -0.00412 0.00000 -0.01174 -0.01174 2.05625 R3 2.07140 -0.00380 0.00000 -0.01097 -0.01097 2.06044 R4 2.87507 -0.00690 0.00000 -0.01995 -0.01995 2.85512 R5 2.07125 -0.00294 0.00000 -0.00659 -0.00659 2.06466 R6 2.94241 -0.00780 0.00000 -0.01889 -0.01889 2.92353 R7 2.70803 -0.01036 0.00000 -0.03196 -0.03196 2.67607 R8 2.07532 -0.00322 0.00000 -0.00950 -0.00950 2.06582 R9 2.86543 -0.00694 0.00000 -0.01678 -0.01678 2.84866 R10 2.72667 -0.01044 0.00000 -0.03040 -0.03040 2.69628 R11 2.06328 -0.00385 0.00000 -0.01015 -0.01015 2.05313 R12 2.85022 -0.00678 0.00000 -0.01466 -0.01466 2.83556 R13 2.20682 -0.01272 0.00000 0.02602 0.02602 2.23283 R14 2.07262 -0.00404 0.00000 -0.01149 -0.01149 2.06113 R15 2.06930 -0.00423 0.00000 -0.01245 -0.01245 2.05685 R16 2.08354 -0.00453 0.00000 -0.01420 -0.01420 2.06935 R17 2.68930 -0.01564 0.00000 -0.06780 -0.06780 2.62150 R18 1.84028 -0.01185 0.00000 -0.02408 -0.02408 1.81620 R19 2.77004 -0.01744 0.00000 -0.07441 -0.07441 2.69564 A1 1.89834 0.00051 0.00000 0.00199 0.00199 1.90033 A2 1.88986 0.00061 0.00000 0.00000 -0.00002 1.88984 A3 1.91941 -0.00052 0.00000 -0.00210 -0.00210 1.91731 A4 1.89331 0.00071 0.00000 0.00360 0.00360 1.89692 A5 1.92877 -0.00039 0.00000 0.00231 0.00232 1.93109 A6 1.93324 -0.00087 0.00000 -0.00566 -0.00566 1.92757 A7 1.94854 0.00029 0.00000 -0.00049 -0.00056 1.94798 A8 1.97496 -0.00144 0.00000 -0.00839 -0.00840 1.96656 A9 1.86108 0.00071 0.00000 0.01168 0.01168 1.87276 A10 1.90629 0.00038 0.00000 -0.00440 -0.00442 1.90186 A11 1.89472 0.00013 0.00000 0.00366 0.00363 1.89835 A12 1.87476 -0.00002 0.00000 -0.00120 -0.00116 1.87360 A13 1.88293 0.00019 0.00000 -0.00551 -0.00559 1.87734 A14 1.97805 -0.00115 0.00000 -0.01338 -0.01342 1.96463 A15 1.94455 0.00029 0.00000 0.00218 0.00222 1.94677 A16 1.91813 0.00027 0.00000 -0.00228 -0.00243 1.91570 A17 1.75870 0.00037 0.00000 0.01332 0.01332 1.77202 A18 1.96700 0.00022 0.00000 0.00803 0.00803 1.97503 A19 1.97069 0.00039 0.00000 -0.00295 -0.00302 1.96766 A20 2.06285 -0.00099 0.00000 -0.01021 -0.01028 2.05257 A21 2.01846 0.00066 0.00000 -0.00037 -0.00047 2.01799 A22 1.94988 -0.00090 0.00000 -0.00793 -0.00795 1.94193 A23 1.94799 -0.00023 0.00000 0.00034 0.00033 1.94832 A24 1.92209 -0.00105 0.00000 -0.00306 -0.00307 1.91902 A25 1.89116 0.00068 0.00000 0.00206 0.00205 1.89321 A26 1.87450 0.00085 0.00000 0.00366 0.00364 1.87814 A27 1.87514 0.00079 0.00000 0.00565 0.00565 1.88079 A28 1.88343 -0.00229 0.00000 0.00377 0.00377 1.88720 A29 1.74744 -0.00027 0.00000 0.00918 0.00918 1.75662 A30 1.88598 -0.00288 0.00000 0.01088 0.01088 1.89686 A31 1.73651 -0.00060 0.00000 0.02458 0.02458 1.76109 D1 -1.17057 0.00032 0.00000 0.00499 0.00499 -1.16557 D2 0.98855 -0.00005 0.00000 -0.00763 -0.00761 0.98094 D3 3.04582 -0.00043 0.00000 -0.00633 -0.00634 3.03948 D4 0.92550 0.00037 0.00000 0.00759 0.00759 0.93309 D5 3.08462 0.00000 0.00000 -0.00502 -0.00501 3.07961 D6 -1.14130 -0.00037 0.00000 -0.00373 -0.00374 -1.14504 D7 3.02426 0.00044 0.00000 0.00992 0.00992 3.03418 D8 -1.09981 0.00007 0.00000 -0.00269 -0.00268 -1.10249 D9 0.95746 -0.00030 0.00000 -0.00139 -0.00142 0.95604 D10 0.77641 0.00056 0.00000 0.01973 0.01969 0.79610 D11 2.90430 0.00030 0.00000 0.00424 0.00426 2.90856 D12 -1.13853 -0.00011 0.00000 0.00591 0.00591 -1.13262 D13 2.95855 0.00018 0.00000 0.00964 0.00962 2.96817 D14 -1.19674 -0.00008 0.00000 -0.00585 -0.00582 -1.20256 D15 1.04361 -0.00049 0.00000 -0.00418 -0.00416 1.03945 D16 -1.27286 0.00053 0.00000 0.01095 0.01092 -1.26194 D17 0.85503 0.00026 0.00000 -0.00453 -0.00451 0.85052 D18 3.09538 -0.00015 0.00000 -0.00286 -0.00286 3.09252 D19 2.94581 0.00061 0.00000 0.00001 0.00002 2.94583 D20 0.84407 -0.00020 0.00000 -0.00800 -0.00802 0.83605 D21 -1.21522 -0.00071 0.00000 -0.00410 -0.00409 -1.21931 D22 1.51888 -0.00007 0.00000 0.02927 0.02923 1.54811 D23 -2.33058 0.00031 0.00000 0.01172 0.01171 -2.31887 D24 -2.65618 -0.00041 0.00000 0.01148 0.01148 -2.64470 D25 -0.22246 -0.00003 0.00000 -0.00607 -0.00604 -0.22849 D26 -0.70984 0.00032 0.00000 0.03080 0.03079 -0.67905 D27 1.72388 0.00070 0.00000 0.01325 0.01328 1.73716 D28 -1.20419 0.00084 0.00000 0.01207 0.01208 -1.19211 D29 3.08537 0.00032 0.00000 0.01065 0.01067 3.09604 D30 1.04206 -0.00031 0.00000 0.00232 0.00229 1.04434 D31 0.93366 -0.00021 0.00000 0.01278 0.01278 0.94644 D32 3.05414 -0.00014 0.00000 0.01004 0.01004 3.06418 D33 -1.14790 0.00000 0.00000 0.01532 0.01531 -1.13259 D34 -2.93460 0.00005 0.00000 -0.00640 -0.00639 -2.94099 D35 -0.81412 0.00011 0.00000 -0.00913 -0.00913 -0.82325 D36 1.26703 0.00026 0.00000 -0.00386 -0.00386 1.26316 D37 0.95604 -0.00063 0.00000 -0.01217 -0.01217 0.94388 D38 2.29250 -0.00121 0.00000 -0.20310 -0.20310 2.08940 Item Value Threshold Converged? Maximum Force 0.017439 0.000450 NO RMS Force 0.004041 0.000300 NO Maximum Displacement 0.303285 0.001800 NO RMS Displacement 0.048690 0.001200 NO Predicted change in Energy=-2.230560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328129 0.101264 -0.752700 2 1 0 2.433337 1.182630 -0.826889 3 1 0 3.232444 -0.310924 -0.309615 4 1 0 2.217723 -0.301504 -1.759884 5 6 0 1.119826 -0.240274 0.087575 6 1 0 1.256331 0.059585 1.129289 7 6 0 -0.181986 0.397420 -0.452828 8 1 0 -0.205307 0.234298 -1.533524 9 6 0 -1.418843 -0.189594 0.178034 10 1 0 -0.883549 -1.304834 0.692577 11 1 0 -1.710879 0.325984 1.088701 12 6 0 -2.543634 -0.584435 -0.733277 13 1 0 -2.200319 -1.264844 -1.513540 14 1 0 -3.352413 -1.066196 -0.186940 15 1 0 -2.955101 0.303152 -1.225234 16 8 0 0.954605 -1.645769 0.035949 17 8 0 0.018482 -2.005827 0.994314 18 1 0 0.670615 2.682676 1.063150 19 8 0 -0.137005 1.821674 -0.380310 20 8 0 -0.163387 2.210375 0.991926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089002 0.000000 3 H 1.088122 1.771116 0.000000 4 H 1.090336 1.766246 1.770036 0.000000 5 C 1.510862 2.141544 2.150791 2.149938 0.000000 6 H 2.166188 2.544249 2.472396 3.066265 1.092573 7 C 2.545252 2.756155 3.490071 2.820549 1.547063 8 H 2.654370 2.891559 3.689628 2.491867 2.146895 9 C 3.871778 4.210957 4.678353 4.122216 2.540786 10 H 3.792205 4.415653 4.351281 4.079109 2.347942 11 H 4.444642 4.645197 5.176619 4.893066 3.055453 12 C 4.919820 5.282189 5.798049 4.878985 3.770038 13 H 4.790821 5.285110 5.645734 4.528554 3.825791 14 H 5.826800 6.240325 6.629164 5.838264 4.556142 15 H 5.308160 5.474251 6.284994 5.235415 4.315531 16 O 2.358105 3.306203 2.662662 2.574399 1.416115 17 O 3.581391 4.394834 3.860372 3.914969 2.269871 18 H 3.564877 2.988239 4.172420 4.389578 3.114028 19 O 3.029087 2.685976 3.988253 3.457724 2.459709 20 O 3.701313 3.332765 4.425226 4.421728 2.910355 6 7 8 9 10 6 H 0.000000 7 C 2.164713 0.000000 8 H 3.042611 1.093187 0.000000 9 C 2.850181 1.507444 2.140511 0.000000 10 H 2.575160 2.168367 2.790065 1.339796 0.000000 11 H 2.979422 2.172309 3.025098 1.086471 1.871084 12 C 4.280613 2.572950 2.603553 1.500514 2.303892 13 H 4.548306 2.821684 2.495575 2.151346 2.569520 14 H 4.923451 3.502067 3.661809 2.154142 2.631689 15 H 4.831073 2.880219 2.767878 2.138235 3.248837 16 O 2.048087 2.388591 2.709852 2.788170 1.981467 17 O 2.411724 2.812473 3.384997 2.455792 1.181565 18 H 2.688502 2.871848 3.674849 3.660492 4.295694 19 O 2.706517 1.426808 1.963245 2.449502 3.388727 20 O 2.580769 2.318289 3.206952 2.828152 3.600686 11 12 13 14 15 11 H 0.000000 12 C 2.200442 0.000000 13 H 3.089004 1.090703 0.000000 14 H 2.502011 1.088440 1.768234 0.000000 15 H 2.627338 1.095051 1.763924 1.763809 0.000000 16 O 3.478635 3.735749 3.535473 4.351551 4.546942 17 O 2.904641 3.401377 3.429499 3.693399 4.370351 18 H 3.350547 4.922657 5.519466 5.639283 4.903534 19 O 2.621481 3.421375 3.881761 4.326203 3.310811 20 O 2.440293 4.056213 4.743796 4.721814 4.043138 16 17 18 19 20 16 O 0.000000 17 O 1.387239 0.000000 18 H 4.457715 4.734139 0.000000 19 O 3.658968 4.069832 1.864712 0.000000 20 O 4.127184 4.220123 0.961093 1.426470 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 6 0 2.328952 -0.105299 -0.757297 2 1 0 2.527290 0.963135 -0.828268 3 1 0 3.195651 -0.595972 -0.319023 4 1 0 2.180520 -0.493289 -1.765396 5 6 0 1.098519 -0.343844 0.086406 6 1 0 1.264147 -0.060766 1.128592 7 6 0 -0.144958 0.406308 -0.446923 8 1 0 -0.186107 0.249778 -1.528062 9 6 0 -1.425859 -0.073545 0.186658 10 1 0 -0.987514 -1.232878 0.695436 11 1 0 -1.668902 0.462079 1.100143 12 6 0 -2.583826 -0.366024 -0.721699 13 1 0 -2.303538 -1.070782 -1.505528 14 1 0 -3.429430 -0.777833 -0.173913 15 1 0 -2.918476 0.555694 -1.209122 16 8 0 0.811845 -1.729520 0.030709 17 8 0 -0.148631 -2.010549 0.991406 18 1 0 0.907907 2.603459 1.073443 19 8 0 0.023629 1.821022 -0.369816 20 8 0 0.035842 2.205522 1.003803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6260834 1.5444659 0.9915559 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.5479831469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.5360865818 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 0.000195 -0.001914 0.042862 Ang= 4.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.816954278 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000139824 0.000078255 0.000006450 2 1 -0.000009216 0.000018023 -0.000026879 3 1 0.000020579 0.000008411 0.000010414 4 1 -0.000016459 0.000017353 -0.000002194 5 6 0.000246971 0.000263672 -0.000162720 6 1 -0.000010573 -0.000054112 0.000030172 7 6 -0.000001284 -0.000048143 -0.000346545 8 1 0.000002534 -0.000107184 -0.000000426 9 6 -0.000113245 0.000180622 -0.000017087 10 1 -0.000214058 -0.000181640 0.000075680 11 1 -0.000096955 0.000183251 -0.000119805 12 6 -0.000111242 0.000155608 -0.000110891 13 1 0.000006607 -0.000040094 0.000002926 14 1 -0.000009816 -0.000019714 0.000025189 15 1 -0.000026979 -0.000011106 -0.000061083 16 8 0.000612481 0.000031769 -0.000786215 17 8 -0.000277133 -0.001007460 0.001175433 18 1 0.000617795 0.000070925 0.000377581 19 8 -0.000373653 -0.000321174 -0.001392297 20 8 -0.000386178 0.000782738 0.001322295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392297 RMS 0.000392752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365988 RMS 0.000525746 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21962 -0.00066 0.00080 0.00202 0.00258 Eigenvalues --- 0.00944 0.01223 0.02345 0.03079 0.03610 Eigenvalues --- 0.04137 0.04381 0.04448 0.05543 0.05619 Eigenvalues --- 0.05662 0.06027 0.06844 0.06995 0.09823 Eigenvalues --- 0.10996 0.11847 0.12239 0.13200 0.14066 Eigenvalues --- 0.14432 0.14694 0.16387 0.17036 0.17709 Eigenvalues --- 0.18667 0.20932 0.22799 0.24719 0.25542 Eigenvalues --- 0.26696 0.28629 0.29422 0.29849 0.31034 Eigenvalues --- 0.31741 0.32678 0.32923 0.33065 0.33361 Eigenvalues --- 0.33437 0.33607 0.33902 0.34052 0.40373 Eigenvalues --- 0.46593 0.49046 0.62894 1.25575 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93240 0.15932 0.11048 0.10269 -0.09175 A28 A18 A8 D25 D26 1 0.08904 -0.07437 -0.06474 0.05854 -0.05637 RFO step: Lambda0=6.132556005D-06 Lambda=-1.08208585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05802726 RMS(Int)= 0.08150797 Iteration 2 RMS(Cart)= 0.03563634 RMS(Int)= 0.06013569 Iteration 3 RMS(Cart)= 0.03556853 RMS(Int)= 0.03887932 Iteration 4 RMS(Cart)= 0.03573397 RMS(Int)= 0.01778482 Iteration 5 RMS(Cart)= 0.02956167 RMS(Int)= 0.00252694 Iteration 6 RMS(Cart)= 0.00242810 RMS(Int)= 0.00002024 Iteration 7 RMS(Cart)= 0.00000923 RMS(Int)= 0.00001952 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00002 0.00000 0.00145 0.00145 2.05936 R2 2.05625 0.00002 0.00000 -0.00021 -0.00021 2.05605 R3 2.06044 0.00000 0.00000 -0.00061 -0.00061 2.05982 R4 2.85512 0.00014 0.00000 0.00244 0.00244 2.85756 R5 2.06466 0.00001 0.00000 0.00334 0.00334 2.06800 R6 2.92353 0.00087 0.00000 0.00107 0.00107 2.92460 R7 2.67607 0.00112 0.00000 0.00045 0.00045 2.67652 R8 2.06582 0.00002 0.00000 0.00039 0.00039 2.06622 R9 2.84866 0.00000 0.00000 -0.00123 -0.00123 2.84743 R10 2.69628 0.00054 0.00000 0.01801 0.01801 2.71429 R11 2.05313 0.00001 0.00000 -0.00012 -0.00012 2.05302 R12 2.83556 0.00017 0.00000 0.00352 0.00352 2.83908 R13 2.23283 0.00004 0.00000 0.02369 0.02369 2.25653 R14 2.06113 0.00003 0.00000 0.00026 0.00026 2.06139 R15 2.05685 0.00003 0.00000 -0.00006 -0.00006 2.05680 R16 2.06935 0.00003 0.00000 -0.00038 -0.00038 2.06896 R17 2.62150 0.00150 0.00000 0.01575 0.01575 2.63726 R18 1.81620 0.00060 0.00000 0.00694 0.00694 1.82315 R19 2.69564 0.00186 0.00000 -0.00514 -0.00514 2.69049 A1 1.90033 0.00000 0.00000 0.00196 0.00194 1.90227 A2 1.88984 -0.00001 0.00000 -0.00699 -0.00699 1.88285 A3 1.91731 0.00000 0.00000 0.00322 0.00320 1.92052 A4 1.89692 0.00001 0.00000 0.00118 0.00119 1.89810 A5 1.93109 0.00002 0.00000 0.00346 0.00345 1.93455 A6 1.92757 -0.00002 0.00000 -0.00301 -0.00301 1.92456 A7 1.94798 0.00024 0.00000 0.00193 0.00194 1.94992 A8 1.96656 -0.00095 0.00000 0.00096 0.00093 1.96749 A9 1.87276 -0.00051 0.00000 0.00522 0.00519 1.87794 A10 1.90186 0.00017 0.00000 -0.00376 -0.00375 1.89812 A11 1.89835 -0.00025 0.00000 -0.01224 -0.01222 1.88613 A12 1.87360 0.00134 0.00000 0.00770 0.00768 1.88128 A13 1.87734 -0.00036 0.00000 -0.00299 -0.00299 1.87435 A14 1.96463 0.00126 0.00000 0.00358 0.00359 1.96821 A15 1.94677 -0.00052 0.00000 -0.00349 -0.00349 1.94328 A16 1.91570 -0.00029 0.00000 0.00046 0.00046 1.91616 A17 1.77202 0.00026 0.00000 0.00097 0.00096 1.77298 A18 1.97503 -0.00048 0.00000 0.00099 0.00099 1.97601 A19 1.96766 -0.00001 0.00000 -0.00796 -0.00804 1.95963 A20 2.05257 -0.00007 0.00000 -0.00541 -0.00549 2.04708 A21 2.01799 -0.00001 0.00000 -0.00167 -0.00179 2.01621 A22 1.94193 -0.00003 0.00000 -0.00150 -0.00150 1.94043 A23 1.94832 -0.00004 0.00000 -0.00134 -0.00135 1.94698 A24 1.91902 0.00010 0.00000 0.00120 0.00120 1.92022 A25 1.89321 0.00000 0.00000 -0.00103 -0.00103 1.89218 A26 1.87814 -0.00002 0.00000 0.00063 0.00063 1.87877 A27 1.88079 -0.00001 0.00000 0.00221 0.00221 1.88300 A28 1.88720 0.00237 0.00000 -0.00139 -0.00139 1.88581 A29 1.75662 0.00054 0.00000 -0.00770 -0.00770 1.74892 A30 1.89686 0.00066 0.00000 0.04188 0.04188 1.93873 A31 1.76109 0.00048 0.00000 0.04382 0.04382 1.80492 D1 -1.16557 -0.00008 0.00000 -0.02624 -0.02625 -1.19182 D2 0.98094 -0.00037 0.00000 -0.02901 -0.02902 0.95192 D3 3.03948 0.00040 0.00000 -0.01569 -0.01569 3.02379 D4 0.93309 -0.00007 0.00000 -0.01951 -0.01951 0.91358 D5 3.07961 -0.00037 0.00000 -0.02228 -0.02228 3.05733 D6 -1.14504 0.00041 0.00000 -0.00896 -0.00895 -1.15399 D7 3.03418 -0.00005 0.00000 -0.01775 -0.01775 3.01643 D8 -1.10249 -0.00035 0.00000 -0.02052 -0.02052 -1.12301 D9 0.95604 0.00043 0.00000 -0.00719 -0.00719 0.94886 D10 0.79610 -0.00005 0.00000 -0.02078 -0.02077 0.77533 D11 2.90856 0.00013 0.00000 -0.02000 -0.02000 2.88856 D12 -1.13262 0.00008 0.00000 -0.01862 -0.01861 -1.15123 D13 2.96817 -0.00028 0.00000 -0.02040 -0.02040 2.94777 D14 -1.20256 -0.00010 0.00000 -0.01963 -0.01963 -1.22219 D15 1.03945 -0.00015 0.00000 -0.01824 -0.01824 1.02121 D16 -1.26194 0.00026 0.00000 -0.03265 -0.03265 -1.29460 D17 0.85052 0.00044 0.00000 -0.03188 -0.03188 0.81863 D18 3.09252 0.00039 0.00000 -0.03049 -0.03050 3.06203 D19 2.94583 -0.00043 0.00000 -0.02016 -0.02018 2.92565 D20 0.83605 -0.00029 0.00000 -0.01858 -0.01858 0.81747 D21 -1.21931 -0.00109 0.00000 -0.01184 -0.01182 -1.23113 D22 1.54811 0.00004 0.00000 0.08758 0.08755 1.63566 D23 -2.31887 -0.00008 0.00000 0.06815 0.06817 -2.25069 D24 -2.64470 0.00021 0.00000 0.08645 0.08642 -2.55828 D25 -0.22849 0.00009 0.00000 0.06702 0.06705 -0.16144 D26 -0.67905 0.00009 0.00000 0.08848 0.08845 -0.59060 D27 1.73716 -0.00003 0.00000 0.06905 0.06907 1.80624 D28 -1.19211 -0.00041 0.00000 -0.01209 -0.01209 -1.20420 D29 3.09604 0.00007 0.00000 -0.00776 -0.00776 3.08828 D30 1.04434 0.00046 0.00000 -0.00932 -0.00932 1.03502 D31 0.94644 0.00010 0.00000 0.02896 0.02896 0.97540 D32 3.06418 0.00005 0.00000 0.02565 0.02565 3.08984 D33 -1.13259 0.00008 0.00000 0.02834 0.02835 -1.10424 D34 -2.94099 -0.00002 0.00000 0.00637 0.00636 -2.93463 D35 -0.82325 -0.00007 0.00000 0.00306 0.00306 -0.82019 D36 1.26316 -0.00004 0.00000 0.00576 0.00575 1.26892 D37 0.94388 0.00035 0.00000 0.00477 0.00477 0.94865 D38 2.08940 -0.00057 0.00000 -0.95993 -0.95993 1.12947 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 1.294779 0.001800 NO RMS Displacement 0.166007 0.001200 NO Predicted change in Energy=-9.937038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315433 0.120160 -0.796178 2 1 0 2.414090 1.197596 -0.926530 3 1 0 3.227495 -0.267125 -0.346815 4 1 0 2.193888 -0.326576 -1.782980 5 6 0 1.115387 -0.189170 0.070318 6 1 0 1.266307 0.139023 1.103319 7 6 0 -0.189903 0.444921 -0.467557 8 1 0 -0.217263 0.270919 -1.546671 9 6 0 -1.425621 -0.131583 0.173590 10 1 0 -0.884043 -1.213139 0.770157 11 1 0 -1.755559 0.450810 1.029304 12 6 0 -2.515960 -0.612360 -0.741369 13 1 0 -2.139297 -1.352959 -1.448177 14 1 0 -3.338790 -1.056276 -0.184119 15 1 0 -2.915893 0.226081 -1.320821 16 8 0 0.942851 -1.594960 0.076820 17 8 0 0.030546 -1.913977 1.083577 18 1 0 0.658650 1.997508 1.308839 19 8 0 -0.137575 1.879065 -0.407884 20 8 0 -0.165674 2.336900 0.939950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089767 0.000000 3 H 1.088013 1.772880 0.000000 4 H 1.090012 1.762128 1.770437 0.000000 5 C 1.512154 2.145566 2.154315 2.148664 0.000000 6 H 2.170048 2.560911 2.472671 3.067231 1.094339 7 C 2.547581 2.749173 3.492877 2.829842 1.547631 8 H 2.645849 2.857852 3.687207 2.495293 2.145294 9 C 3.872894 4.209555 4.684087 4.119106 2.543757 10 H 3.803649 4.423581 4.364323 4.096116 2.352873 11 H 4.473778 4.665720 5.219191 4.910336 3.093794 12 C 4.886916 5.255056 5.767333 4.832111 3.744944 13 H 4.737067 5.245071 5.585202 4.465652 3.775341 14 H 5.807655 6.223081 6.615537 5.805114 4.544921 15 H 5.258635 5.432128 6.239643 5.160318 4.284731 16 O 2.363841 3.312042 2.676231 2.575412 1.416354 17 O 3.590529 4.404962 3.870223 3.926454 2.275639 18 H 3.271156 2.952677 3.803777 4.161450 2.554233 19 O 3.043315 2.691540 3.991686 3.491627 2.464992 20 O 3.752861 3.381855 4.466576 4.480623 2.962838 6 7 8 9 10 6 H 0.000000 7 C 2.163740 0.000000 8 H 3.039871 1.093395 0.000000 9 C 2.860786 1.506793 2.140429 0.000000 10 H 2.561903 2.182414 2.831027 1.348689 0.000000 11 H 3.038810 2.166081 3.005721 1.086409 1.896159 12 C 4.274693 2.569701 2.590888 1.502378 2.304083 13 H 4.509354 2.827389 2.518113 2.152027 2.552688 14 H 4.928809 3.499917 3.655397 2.154816 2.638376 15 H 4.834752 2.864782 2.708436 2.140584 3.251454 16 O 2.040839 2.395953 2.731865 2.785767 1.990992 17 O 2.396310 2.831786 3.428320 2.474960 1.194102 18 H 1.966076 2.507219 3.449966 3.188417 3.602546 19 O 2.698586 1.436338 1.972136 2.457616 3.392156 20 O 2.628293 2.358230 3.233299 2.875445 3.625971 11 12 13 14 15 11 H 0.000000 12 C 2.200869 0.000000 13 H 3.088486 1.090843 0.000000 14 H 2.500064 1.088411 1.767667 0.000000 15 H 2.630582 1.094849 1.764281 1.765042 0.000000 16 O 3.517644 3.687589 3.447291 4.323276 4.489933 17 O 2.964006 3.392540 3.381233 3.700693 4.363769 18 H 2.880767 4.592702 5.162874 5.247289 4.778119 19 O 2.592931 3.460510 3.941456 4.349031 3.359295 20 O 2.468412 4.129021 4.818028 4.779733 4.138882 16 17 18 19 20 16 O 0.000000 17 O 1.395576 0.000000 18 H 3.808474 3.967993 0.000000 19 O 3.670301 4.079201 1.896085 0.000000 20 O 4.175326 4.257827 0.964767 1.423748 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 6 0 2.315551 -0.155698 -0.792068 2 1 0 2.527677 0.907948 -0.898147 3 1 0 3.181042 -0.647266 -0.352684 4 1 0 2.148640 -0.564660 -1.788570 5 6 0 1.088510 -0.355982 0.068669 6 1 0 1.272048 -0.069018 1.108642 7 6 0 -0.141819 0.424505 -0.453147 8 1 0 -0.186139 0.278813 -1.535885 9 6 0 -1.432302 -0.032522 0.176302 10 1 0 -1.008767 -1.178468 0.747606 11 1 0 -1.699854 0.561980 1.045364 12 6 0 -2.566263 -0.374564 -0.747969 13 1 0 -2.269144 -1.134650 -1.471797 14 1 0 -3.432058 -0.741519 -0.199899 15 1 0 -2.874660 0.514335 -1.307830 16 8 0 0.768362 -1.735451 0.043595 17 8 0 -0.173739 -1.978946 1.043989 18 1 0 0.863965 1.838154 1.356866 19 8 0 0.061712 1.843369 -0.361128 20 8 0 0.080563 2.271017 0.996745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6187310 1.5268099 0.9951481 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.9677614275 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.9556666208 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002677 0.000760 0.008022 Ang= 0.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.813426400 A.U. after 18 cycles NFock= 18 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.000026294 0.000758429 0.000011715 2 1 -0.000380307 -0.000249075 0.000760305 3 1 -0.000121001 -0.000117604 0.000051411 4 1 -0.000215271 -0.000547431 0.000180254 5 6 0.000006804 -0.000506091 -0.002331526 6 1 0.002172464 -0.001719804 0.001153400 7 6 -0.003472941 0.002526886 -0.000950017 8 1 0.000324204 0.000447151 0.000422968 9 6 -0.000131076 -0.000890425 0.000254160 10 1 0.001139705 -0.000296365 -0.000335299 11 1 -0.000058916 -0.000399384 0.000469881 12 6 0.000540237 -0.000672665 0.000586503 13 1 -0.000004023 0.000104072 -0.000071410 14 1 -0.000033368 0.000090618 -0.000047183 15 1 0.000093697 0.000115269 0.000205634 16 8 -0.002162304 0.001081225 0.003349545 17 8 -0.000300432 0.003431035 -0.003567483 18 1 0.000768378 0.004702997 -0.000785082 19 8 0.004262198 -0.003113312 -0.000106206 20 8 -0.002401755 -0.004745525 0.000748430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004745525 RMS 0.001642854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008024430 RMS 0.001818488 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21943 0.00052 0.00201 0.00258 0.00805 Eigenvalues --- 0.00944 0.01259 0.02344 0.03080 0.03629 Eigenvalues --- 0.04141 0.04381 0.04449 0.05546 0.05627 Eigenvalues --- 0.05662 0.06028 0.06848 0.07000 0.09819 Eigenvalues --- 0.11006 0.11847 0.12241 0.13200 0.14070 Eigenvalues --- 0.14431 0.14694 0.16389 0.17039 0.17729 Eigenvalues --- 0.18675 0.20999 0.22812 0.24719 0.25542 Eigenvalues --- 0.26698 0.28630 0.29435 0.29850 0.31047 Eigenvalues --- 0.31743 0.32684 0.32924 0.33066 0.33361 Eigenvalues --- 0.33438 0.33608 0.33903 0.34052 0.40378 Eigenvalues --- 0.46605 0.49051 0.62894 1.26045 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93278 0.15863 0.11061 0.10243 -0.09102 A28 A18 A8 D25 D26 1 0.08887 -0.07426 -0.06478 0.05771 -0.05734 RFO step: Lambda0=3.606715182D-05 Lambda=-4.82376644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03010865 RMS(Int)= 0.03945606 Iteration 2 RMS(Cart)= 0.03569970 RMS(Int)= 0.01844024 Iteration 3 RMS(Cart)= 0.03041889 RMS(Int)= 0.00268781 Iteration 4 RMS(Cart)= 0.00260271 RMS(Int)= 0.00001053 Iteration 5 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000849 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 -0.00037 0.00000 -0.00124 -0.00124 2.05812 R2 2.05605 -0.00004 0.00000 0.00008 0.00008 2.05613 R3 2.05982 0.00009 0.00000 0.00050 0.00050 2.06032 R4 2.85756 -0.00120 0.00000 -0.00255 -0.00255 2.85501 R5 2.06800 0.00087 0.00000 -0.00058 -0.00058 2.06742 R6 2.92460 -0.00091 0.00000 0.00319 0.00319 2.92778 R7 2.67652 -0.00403 0.00000 -0.00196 -0.00196 2.67456 R8 2.06622 -0.00050 0.00000 -0.00053 -0.00053 2.06569 R9 2.84743 0.00090 0.00000 0.00291 0.00291 2.85034 R10 2.71429 -0.00306 0.00000 -0.01654 -0.01654 2.69775 R11 2.05302 0.00017 0.00000 -0.00014 -0.00014 2.05288 R12 2.83908 -0.00073 0.00000 -0.00201 -0.00201 2.83707 R13 2.25653 -0.00096 0.00000 -0.01814 -0.01814 2.23839 R14 2.06139 -0.00003 0.00000 -0.00007 -0.00007 2.06132 R15 2.05680 -0.00004 0.00000 0.00001 0.00001 2.05681 R16 2.06896 -0.00006 0.00000 0.00029 0.00029 2.06925 R17 2.63726 -0.00408 0.00000 -0.01198 -0.01198 2.62528 R18 1.82315 -0.00130 0.00000 -0.00439 -0.00439 1.81876 R19 2.69049 -0.00002 0.00000 0.00572 0.00572 2.69622 A1 1.90227 0.00036 0.00000 -0.00021 -0.00022 1.90205 A2 1.88285 0.00082 0.00000 0.00698 0.00699 1.88984 A3 1.92052 -0.00085 0.00000 -0.00523 -0.00523 1.91528 A4 1.89810 0.00016 0.00000 -0.00056 -0.00056 1.89754 A5 1.93455 -0.00003 0.00000 -0.00162 -0.00162 1.93292 A6 1.92456 -0.00042 0.00000 0.00090 0.00090 1.92546 A7 1.94992 -0.00175 0.00000 -0.00464 -0.00464 1.94528 A8 1.96749 0.00252 0.00000 -0.00170 -0.00171 1.96578 A9 1.87794 0.00288 0.00000 0.00070 0.00068 1.87863 A10 1.89812 0.00132 0.00000 0.01060 0.01061 1.90873 A11 1.88613 -0.00017 0.00000 0.00012 0.00013 1.88626 A12 1.88128 -0.00505 0.00000 -0.00528 -0.00528 1.87599 A13 1.87435 0.00034 0.00000 -0.00303 -0.00303 1.87132 A14 1.96821 -0.00407 0.00000 0.00013 0.00012 1.96833 A15 1.94328 0.00279 0.00000 0.00345 0.00344 1.94672 A16 1.91616 0.00135 0.00000 -0.00136 -0.00136 1.91480 A17 1.77298 -0.00116 0.00000 -0.00256 -0.00256 1.77042 A18 1.97601 0.00109 0.00000 0.00264 0.00263 1.97865 A19 1.95963 0.00019 0.00000 0.00661 0.00658 1.96621 A20 2.04708 0.00030 0.00000 0.00202 0.00199 2.04907 A21 2.01621 -0.00016 0.00000 0.00157 0.00152 2.01773 A22 1.94043 0.00012 0.00000 0.00058 0.00058 1.94101 A23 1.94698 0.00012 0.00000 0.00077 0.00077 1.94775 A24 1.92022 -0.00040 0.00000 -0.00050 -0.00050 1.91972 A25 1.89218 0.00004 0.00000 0.00073 0.00073 1.89291 A26 1.87877 0.00010 0.00000 -0.00039 -0.00039 1.87838 A27 1.88300 0.00003 0.00000 -0.00127 -0.00127 1.88173 A28 1.88581 -0.00647 0.00000 -0.00078 -0.00078 1.88503 A29 1.74892 -0.00172 0.00000 0.00324 0.00324 1.75216 A30 1.93873 0.00230 0.00000 -0.02046 -0.02046 1.91827 A31 1.80492 0.00198 0.00000 -0.02070 -0.02070 1.78421 D1 -1.19182 -0.00044 0.00000 0.00134 0.00134 -1.19048 D2 0.95192 0.00185 0.00000 0.01051 0.01050 0.96242 D3 3.02379 -0.00103 0.00000 0.00343 0.00342 3.02722 D4 0.91358 -0.00057 0.00000 -0.00342 -0.00341 0.91018 D5 3.05733 0.00173 0.00000 0.00576 0.00576 3.06308 D6 -1.15399 -0.00115 0.00000 -0.00132 -0.00132 -1.15531 D7 3.01643 -0.00066 0.00000 -0.00458 -0.00457 3.01185 D8 -1.12301 0.00163 0.00000 0.00459 0.00459 -1.11842 D9 0.94886 -0.00124 0.00000 -0.00249 -0.00249 0.94637 D10 0.77533 0.00055 0.00000 -0.00453 -0.00453 0.77080 D11 2.88856 -0.00006 0.00000 -0.00820 -0.00820 2.88036 D12 -1.15123 0.00040 0.00000 -0.00155 -0.00155 -1.15278 D13 2.94777 0.00104 0.00000 -0.00385 -0.00384 2.94393 D14 -1.22219 0.00043 0.00000 -0.00752 -0.00751 -1.22970 D15 1.02121 0.00088 0.00000 -0.00087 -0.00086 1.02035 D16 -1.29460 -0.00121 0.00000 -0.00093 -0.00094 -1.29553 D17 0.81863 -0.00181 0.00000 -0.00460 -0.00461 0.81403 D18 3.06203 -0.00136 0.00000 0.00205 0.00204 3.06407 D19 2.92565 0.00150 0.00000 0.00930 0.00930 2.93495 D20 0.81747 0.00205 0.00000 0.01437 0.01437 0.83184 D21 -1.23113 0.00327 0.00000 0.00464 0.00464 -1.22650 D22 1.63566 0.00068 0.00000 -0.00894 -0.00895 1.62671 D23 -2.25069 0.00100 0.00000 0.00393 0.00394 -2.24675 D24 -2.55828 -0.00062 0.00000 -0.01362 -0.01364 -2.57191 D25 -0.16144 -0.00030 0.00000 -0.00075 -0.00074 -0.16218 D26 -0.59060 -0.00060 0.00000 -0.01611 -0.01612 -0.60671 D27 1.80624 -0.00028 0.00000 -0.00323 -0.00322 1.80302 D28 -1.20420 0.00036 0.00000 -0.01628 -0.01628 -1.22048 D29 3.08828 -0.00054 0.00000 -0.01285 -0.01285 3.07542 D30 1.03502 -0.00194 0.00000 -0.01094 -0.01093 1.02409 D31 0.97540 -0.00038 0.00000 -0.01229 -0.01229 0.96311 D32 3.08984 -0.00016 0.00000 -0.01042 -0.01042 3.07942 D33 -1.10424 -0.00031 0.00000 -0.01185 -0.01184 -1.11608 D34 -2.93463 0.00010 0.00000 0.00310 0.00310 -2.93153 D35 -0.82019 0.00032 0.00000 0.00497 0.00497 -0.81522 D36 1.26892 0.00017 0.00000 0.00355 0.00354 1.27246 D37 0.94865 -0.00003 0.00000 0.00715 0.00715 0.95580 D38 1.12947 0.00802 0.00000 0.56362 0.56362 1.69308 Item Value Threshold Converged? Maximum Force 0.008024 0.000450 NO RMS Force 0.001818 0.000300 NO Maximum Displacement 0.759076 0.001800 NO RMS Displacement 0.092294 0.001200 NO Predicted change in Energy=-3.170100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311609 0.102517 -0.786295 2 1 0 2.415849 1.181907 -0.887360 3 1 0 3.221587 -0.301312 -0.347291 4 1 0 2.184423 -0.323463 -1.781819 5 6 0 1.113673 -0.215728 0.077535 6 1 0 1.276829 0.088325 1.115726 7 6 0 -0.190528 0.433988 -0.449067 8 1 0 -0.214880 0.279821 -1.530981 9 6 0 -1.430212 -0.154798 0.176698 10 1 0 -0.891346 -1.245402 0.742565 11 1 0 -1.761108 0.398920 1.050787 12 6 0 -2.518245 -0.617442 -0.748550 13 1 0 -2.138440 -1.335583 -1.476479 14 1 0 -3.338081 -1.080817 -0.202841 15 1 0 -2.924591 0.234243 -1.304015 16 8 0 0.929127 -1.618776 0.054721 17 8 0 0.013055 -1.947551 1.046031 18 1 0 0.743825 2.399194 1.206239 19 8 0 -0.136692 1.858208 -0.367195 20 8 0 -0.186785 2.268606 0.998366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089111 0.000000 3 H 1.088055 1.772238 0.000000 4 H 1.090276 1.766282 1.770330 0.000000 5 C 1.510806 2.140110 2.152000 2.148327 0.000000 6 H 2.165330 2.550617 2.464614 3.064158 1.094033 7 C 2.546425 2.746759 3.491927 2.826721 1.549316 8 H 2.639913 2.854601 3.680780 2.486670 2.144283 9 C 3.872311 4.208467 4.683510 4.114587 2.546546 10 H 3.796474 4.414298 4.358361 4.084463 2.350020 11 H 4.477695 4.670810 5.222280 4.910470 3.096673 12 C 4.883365 5.253781 5.762519 4.823812 3.746281 13 H 4.727306 5.237019 5.574466 4.450255 3.774292 14 H 5.801698 6.220628 6.607401 5.793515 4.543689 15 H 5.263381 5.439851 6.243208 5.161527 4.291705 16 O 2.362501 3.307821 2.674452 2.574195 1.415316 17 O 3.583790 4.393738 3.866023 3.917810 2.269043 18 H 3.420945 2.942892 3.980640 4.291465 2.872034 19 O 3.041754 2.691361 3.992738 3.485459 2.462196 20 O 3.757516 3.392725 4.475743 4.480053 2.951446 6 7 8 9 10 6 H 0.000000 7 C 2.172832 0.000000 8 H 3.044163 1.093114 0.000000 9 C 2.875579 1.508333 2.140583 0.000000 10 H 2.572753 2.175197 2.820092 1.341640 0.000000 11 H 3.054464 2.171985 3.011733 1.086337 1.885546 12 C 4.286750 2.571666 2.592831 1.501313 2.294463 13 H 4.517865 2.825123 2.512486 2.151472 2.547063 14 H 4.939930 3.501765 3.656457 2.154420 2.628192 15 H 4.850605 2.871574 2.719582 2.139400 3.242209 16 O 2.039809 2.391917 2.725412 2.779315 1.981580 17 O 2.397243 2.819307 3.413815 2.460228 1.184503 18 H 2.373268 2.734061 3.592107 3.508457 4.021424 19 O 2.707320 1.427586 1.962604 2.453815 3.381340 20 O 2.628605 2.336857 3.217709 2.845019 3.593061 11 12 13 14 15 11 H 0.000000 12 C 2.200878 0.000000 13 H 3.088358 1.090806 0.000000 14 H 2.499610 1.088415 1.768105 0.000000 15 H 2.631711 1.095000 1.764123 1.764353 0.000000 16 O 3.507223 3.678626 3.440166 4.308690 4.486757 17 O 2.941701 3.375973 3.371423 3.679813 4.348874 18 H 3.209354 4.854111 5.427060 5.545984 4.944256 19 O 2.603636 3.456308 3.929097 4.348997 3.359654 20 O 2.444783 4.100816 4.787900 4.753125 4.115236 16 17 18 19 20 16 O 0.000000 17 O 1.389237 0.000000 18 H 4.183827 4.410656 0.000000 19 O 3.661065 4.062442 1.882464 0.000000 20 O 4.153006 4.221160 0.962445 1.426777 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 6 0 2.311687 -0.232344 -0.786696 2 1 0 2.556874 0.823895 -0.888705 3 1 0 3.160664 -0.751847 -0.347131 4 1 0 2.129728 -0.638829 -1.781866 5 6 0 1.082232 -0.389620 0.077155 6 1 0 1.283824 -0.108692 1.115109 7 6 0 -0.125228 0.425360 -0.450317 8 1 0 -0.169519 0.274738 -1.532098 9 6 0 -1.431597 0.005157 0.175702 10 1 0 -1.040774 -1.146281 0.742664 11 1 0 -1.686949 0.598357 1.049222 12 6 0 -2.570897 -0.311347 -0.749372 13 1 0 -2.288681 -1.073836 -1.476573 14 1 0 -3.444569 -0.662471 -0.203428 15 1 0 -2.861745 0.585840 -1.305688 16 8 0 0.714918 -1.756271 0.055556 17 8 0 -0.236514 -1.960908 1.046958 18 1 0 1.059098 2.252260 1.203435 19 8 0 0.115285 1.830230 -0.369708 20 8 0 0.119418 2.244903 0.995474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6210124 1.5335404 0.9974378 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3218209603 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3097691749 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: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.003813 0.000763 0.013465 Ang= 1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.816633219 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 -0.000099002 -0.000216165 -0.000106422 2 1 0.000090454 0.000097375 -0.000100707 3 1 0.000025354 -0.000007507 -0.000012807 4 1 0.000058772 0.000086621 -0.000022648 5 6 -0.000241738 0.000039427 0.000481953 6 1 -0.000351377 0.000330306 -0.000160922 7 6 -0.000853393 -0.000940714 0.000348930 8 1 -0.000018430 -0.000045217 -0.000109503 9 6 -0.000081455 0.000436912 -0.000243171 10 1 0.000313738 -0.000259835 0.000212092 11 1 0.000194502 -0.000194393 0.000061773 12 6 0.000086416 -0.000088945 -0.000018478 13 1 -0.000015606 0.000017296 -0.000044427 14 1 0.000005503 -0.000011789 0.000005506 15 1 -0.000024324 0.000004903 0.000013488 16 8 0.000225486 -0.000143891 -0.000227317 17 8 -0.000398150 0.000199788 -0.000072334 18 1 0.000223905 0.001298866 -0.000603169 19 8 0.001361505 0.001602990 0.001602064 20 8 -0.000502157 -0.002206029 -0.001003902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206029 RMS 0.000555558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002488047 RMS 0.000370263 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21943 0.00064 0.00201 0.00258 0.00776 Eigenvalues --- 0.00944 0.01298 0.02346 0.03080 0.03650 Eigenvalues --- 0.04155 0.04381 0.04451 0.05547 0.05636 Eigenvalues --- 0.05662 0.06032 0.06853 0.07007 0.09822 Eigenvalues --- 0.11012 0.11847 0.12244 0.13201 0.14074 Eigenvalues --- 0.14432 0.14695 0.16389 0.17053 0.17736 Eigenvalues --- 0.18682 0.21022 0.22815 0.24719 0.25542 Eigenvalues --- 0.26732 0.28630 0.29459 0.29851 0.31052 Eigenvalues --- 0.31744 0.32695 0.32926 0.33066 0.33361 Eigenvalues --- 0.33438 0.33608 0.33904 0.34053 0.40406 Eigenvalues --- 0.46606 0.49054 0.62895 1.26049 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93283 0.15853 0.11027 0.10261 -0.09094 A28 A18 A8 D25 D26 1 0.08885 -0.07444 -0.06474 0.05861 -0.05682 RFO step: Lambda0=1.439149443D-06 Lambda=-7.96956879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03458174 RMS(Int)= 0.01113437 Iteration 2 RMS(Cart)= 0.01780808 RMS(Int)= 0.00091907 Iteration 3 RMS(Cart)= 0.00092200 RMS(Int)= 0.00000703 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000693 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00011 0.00000 0.00050 0.00050 2.05862 R2 2.05613 0.00002 0.00000 0.00016 0.00016 2.05629 R3 2.06032 -0.00002 0.00000 0.00004 0.00004 2.06036 R4 2.85501 0.00019 0.00000 0.00104 0.00104 2.85605 R5 2.06742 -0.00011 0.00000 -0.00275 -0.00275 2.06468 R6 2.92778 -0.00037 0.00000 -0.00365 -0.00365 2.92413 R7 2.67456 0.00018 0.00000 0.00146 0.00146 2.67602 R8 2.06569 0.00012 0.00000 0.00030 0.00030 2.06598 R9 2.85034 -0.00029 0.00000 -0.00188 -0.00188 2.84846 R10 2.69775 0.00074 0.00000 0.00529 0.00529 2.70304 R11 2.05288 -0.00011 0.00000 -0.00021 -0.00021 2.05267 R12 2.83707 0.00001 0.00000 0.00014 0.00014 2.83721 R13 2.23839 -0.00045 0.00000 0.00332 0.00332 2.24171 R14 2.06132 0.00001 0.00000 0.00000 0.00000 2.06132 R15 2.05681 0.00000 0.00000 0.00010 0.00010 2.05690 R16 2.06925 0.00001 0.00000 0.00003 0.00003 2.06928 R17 2.62528 0.00017 0.00000 -0.00008 -0.00008 2.62520 R18 1.81876 0.00026 0.00000 -0.00024 -0.00024 1.81851 R19 2.69622 -0.00179 0.00000 -0.00551 -0.00551 2.69071 A1 1.90205 -0.00006 0.00000 -0.00135 -0.00135 1.90070 A2 1.88984 -0.00013 0.00000 -0.00192 -0.00192 1.88792 A3 1.91528 0.00015 0.00000 0.00269 0.00269 1.91798 A4 1.89754 -0.00004 0.00000 -0.00053 -0.00053 1.89702 A5 1.93292 -0.00001 0.00000 -0.00037 -0.00037 1.93255 A6 1.92546 0.00010 0.00000 0.00137 0.00137 1.92683 A7 1.94528 0.00021 0.00000 0.00488 0.00486 1.95014 A8 1.96578 -0.00002 0.00000 0.00078 0.00078 1.96655 A9 1.87863 -0.00027 0.00000 -0.00472 -0.00473 1.87390 A10 1.90873 -0.00030 0.00000 -0.01320 -0.01319 1.89554 A11 1.88626 0.00012 0.00000 0.01112 0.01113 1.89738 A12 1.87599 0.00026 0.00000 0.00181 0.00182 1.87781 A13 1.87132 0.00015 0.00000 0.00805 0.00805 1.87937 A14 1.96833 0.00003 0.00000 -0.00162 -0.00165 1.96669 A15 1.94672 -0.00027 0.00000 -0.00533 -0.00534 1.94137 A16 1.91480 -0.00011 0.00000 0.00164 0.00163 1.91643 A17 1.77042 0.00005 0.00000 0.00162 0.00163 1.77206 A18 1.97865 0.00015 0.00000 -0.00306 -0.00308 1.97556 A19 1.96621 -0.00001 0.00000 0.00027 0.00026 1.96648 A20 2.04907 -0.00002 0.00000 0.00099 0.00099 2.05006 A21 2.01773 0.00010 0.00000 0.00104 0.00104 2.01878 A22 1.94101 0.00005 0.00000 0.00004 0.00004 1.94105 A23 1.94775 -0.00002 0.00000 -0.00010 -0.00010 1.94764 A24 1.91972 0.00000 0.00000 0.00084 0.00084 1.92056 A25 1.89291 0.00000 0.00000 -0.00028 -0.00028 1.89262 A26 1.87838 -0.00002 0.00000 -0.00014 -0.00014 1.87824 A27 1.88173 -0.00001 0.00000 -0.00038 -0.00038 1.88135 A28 1.88503 0.00014 0.00000 0.00097 0.00097 1.88600 A29 1.75216 0.00020 0.00000 0.00066 0.00066 1.75283 A30 1.91827 -0.00054 0.00000 -0.01584 -0.01584 1.90243 A31 1.78421 -0.00050 0.00000 -0.01628 -0.01628 1.76793 D1 -1.19048 0.00012 0.00000 0.01269 0.01270 -1.17778 D2 0.96242 -0.00013 0.00000 -0.00037 -0.00038 0.96204 D3 3.02722 0.00001 0.00000 -0.00073 -0.00073 3.02649 D4 0.91018 0.00013 0.00000 0.01253 0.01254 0.92271 D5 3.06308 -0.00012 0.00000 -0.00054 -0.00055 3.06254 D6 -1.15531 0.00002 0.00000 -0.00089 -0.00090 -1.15620 D7 3.01185 0.00013 0.00000 0.01253 0.01253 3.02439 D8 -1.11842 -0.00012 0.00000 -0.00054 -0.00055 -1.11897 D9 0.94637 0.00002 0.00000 -0.00090 -0.00090 0.94547 D10 0.77080 -0.00009 0.00000 -0.00321 -0.00322 0.76758 D11 2.88036 -0.00011 0.00000 0.00326 0.00325 2.88362 D12 -1.15278 -0.00010 0.00000 -0.00688 -0.00688 -1.15966 D13 2.94393 -0.00005 0.00000 -0.00618 -0.00618 2.93775 D14 -1.22970 -0.00007 0.00000 0.00029 0.00030 -1.22940 D15 1.02035 -0.00007 0.00000 -0.00986 -0.00984 1.01051 D16 -1.29553 0.00008 0.00000 0.00098 0.00097 -1.29457 D17 0.81403 0.00006 0.00000 0.00745 0.00745 0.82147 D18 3.06407 0.00007 0.00000 -0.00269 -0.00269 3.06138 D19 2.93495 -0.00003 0.00000 0.00426 0.00426 2.93920 D20 0.83184 -0.00020 0.00000 -0.00513 -0.00513 0.82672 D21 -1.22650 -0.00006 0.00000 0.00355 0.00354 -1.22295 D22 1.62671 -0.00024 0.00000 -0.02045 -0.02044 1.60626 D23 -2.24675 -0.00011 0.00000 -0.01721 -0.01721 -2.26396 D24 -2.57191 -0.00011 0.00000 -0.01021 -0.01021 -2.58212 D25 -0.16218 0.00002 0.00000 -0.00697 -0.00697 -0.16915 D26 -0.60671 -0.00003 0.00000 -0.00894 -0.00895 -0.61566 D27 1.80302 0.00010 0.00000 -0.00571 -0.00571 1.79731 D28 -1.22048 0.00020 0.00000 0.03498 0.03497 -1.18551 D29 3.07542 0.00011 0.00000 0.02703 0.02703 3.10245 D30 1.02409 0.00014 0.00000 0.02552 0.02553 1.04962 D31 0.96311 -0.00007 0.00000 -0.00868 -0.00868 0.95443 D32 3.07942 -0.00006 0.00000 -0.00909 -0.00909 3.07033 D33 -1.11608 -0.00008 0.00000 -0.00907 -0.00907 -1.12516 D34 -2.93153 0.00002 0.00000 -0.00567 -0.00567 -2.93720 D35 -0.81522 0.00003 0.00000 -0.00607 -0.00607 -0.82129 D36 1.27246 0.00001 0.00000 -0.00606 -0.00606 1.26640 D37 0.95580 -0.00011 0.00000 -0.00798 -0.00798 0.94781 D38 1.69308 0.00249 0.00000 0.29005 0.29005 1.98314 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.369188 0.001800 NO RMS Displacement 0.048141 0.001200 NO Predicted change in Energy=-4.336247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313449 0.095676 -0.775934 2 1 0 2.419057 1.175549 -0.873198 3 1 0 3.221900 -0.309005 -0.334346 4 1 0 2.192675 -0.325421 -1.774350 5 6 0 1.111687 -0.228339 0.081377 6 1 0 1.259744 0.080464 1.118898 7 6 0 -0.189942 0.421203 -0.446117 8 1 0 -0.216092 0.279662 -1.529871 9 6 0 -1.428601 -0.170793 0.176249 10 1 0 -0.893140 -1.267148 0.726322 11 1 0 -1.750029 0.367960 1.062996 12 6 0 -2.525044 -0.612585 -0.749387 13 1 0 -2.151957 -1.314157 -1.496685 14 1 0 -3.339809 -1.088525 -0.206802 15 1 0 -2.937106 0.250870 -1.282032 16 8 0 0.933798 -1.632772 0.046366 17 8 0 0.010586 -1.974509 1.026549 18 1 0 0.730801 2.594560 1.131754 19 8 0 -0.135176 1.846971 -0.345193 20 8 0 -0.147730 2.215195 1.030175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089375 0.000000 3 H 1.088141 1.771671 0.000000 4 H 1.090295 1.765286 1.770081 0.000000 5 C 1.511356 2.142739 2.152284 2.149809 0.000000 6 H 2.168159 2.551797 2.472581 3.066918 1.092580 7 C 2.545921 2.749239 3.490896 2.828164 1.547383 8 H 2.645912 2.859693 3.687221 2.495607 2.148763 9 C 3.870478 4.209329 4.680488 4.116113 2.542711 10 H 3.794242 4.415414 4.356214 4.081968 2.348279 11 H 4.468518 4.667154 5.208735 4.906753 3.083597 12 C 4.890128 5.258982 5.769903 4.836309 3.750150 13 H 4.737822 5.242284 5.589248 4.464361 3.784264 14 H 5.803927 6.223717 6.609080 5.800682 4.542994 15 H 5.277172 5.450749 6.256590 5.185474 4.298983 16 O 2.359481 3.307304 2.670713 2.570787 1.416087 17 O 3.582986 4.396889 3.865032 3.914848 2.270437 18 H 3.519725 2.980543 4.097037 4.371361 3.035971 19 O 3.041107 2.693270 3.989775 3.490081 2.458361 20 O 3.716422 3.360371 4.425823 4.449448 2.908128 6 7 8 9 10 6 H 0.000000 7 C 2.160316 0.000000 8 H 3.038709 1.093270 0.000000 9 C 2.859881 1.507340 2.141012 0.000000 10 H 2.570035 2.172471 2.818053 1.338392 0.000000 11 H 3.023990 2.171205 3.013921 1.086228 1.876483 12 C 4.277315 2.571651 2.595481 1.501389 2.295491 13 H 4.519507 2.822174 2.507774 2.151565 2.555111 14 H 4.927464 3.501173 3.657876 2.154455 2.624656 15 H 4.838083 2.876574 2.732429 2.140086 3.242786 16 O 2.047375 2.392518 2.732064 2.781220 1.983362 17 O 2.406623 2.819289 3.415838 2.459199 1.186261 18 H 2.569168 2.839177 3.652343 3.636369 4.208841 19 O 2.685128 1.430385 1.966333 2.452799 3.379407 20 O 2.558503 2.323710 3.210109 2.839500 3.574168 11 12 13 14 15 11 H 0.000000 12 C 2.201556 0.000000 13 H 3.089180 1.090803 0.000000 14 H 2.502227 1.088466 1.767965 0.000000 15 H 2.630973 1.095016 1.764042 1.764162 0.000000 16 O 3.498485 3.692911 3.464737 4.315555 4.505179 17 O 2.930573 3.382041 3.388121 3.678487 4.355541 18 H 3.334215 4.942165 5.522414 5.650373 4.977227 19 O 2.603502 3.453152 3.922508 4.348099 3.357978 20 O 2.445550 4.100585 4.781033 4.757525 4.121346 16 17 18 19 20 16 O 0.000000 17 O 1.389195 0.000000 18 H 4.369166 4.626680 0.000000 19 O 3.661234 4.062835 1.868202 0.000000 20 O 4.116362 4.192696 0.962317 1.423862 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 6 0 2.294641 -0.333189 -0.788497 2 1 0 2.587237 0.710714 -0.895229 3 1 0 3.120250 -0.887268 -0.346437 4 1 0 2.097352 -0.734363 -1.782921 5 6 0 1.058719 -0.435081 0.075399 6 1 0 1.263389 -0.148937 1.109789 7 6 0 -0.111519 0.428254 -0.453364 8 1 0 -0.167096 0.285075 -1.535792 9 6 0 -1.431783 0.067170 0.177981 10 1 0 -1.093996 -1.101712 0.735574 11 1 0 -1.649780 0.660751 1.061175 12 6 0 -2.592942 -0.182953 -0.740341 13 1 0 -2.351942 -0.944797 -1.482881 14 1 0 -3.475916 -0.504630 -0.191124 15 1 0 -2.849934 0.735160 -1.278935 16 8 0 0.637515 -1.786887 0.052839 17 8 0 -0.326693 -1.954052 1.038852 18 1 0 1.182874 2.418961 1.103094 19 8 0 0.192508 1.823138 -0.364676 20 8 0 0.251028 2.198532 1.007562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6171451 1.5432235 0.9988801 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.5295346010 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.5175853203 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.001322 -0.002198 0.023438 Ang= -2.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.816981983 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 0.000043420 0.000196793 0.000031466 2 1 -0.000071985 -0.000105648 0.000155337 3 1 -0.000022211 -0.000009325 0.000004604 4 1 -0.000054368 -0.000082873 0.000016338 5 6 0.000203375 0.000050072 -0.000392295 6 1 0.000381030 -0.000338827 0.000113845 7 6 -0.000004645 0.001134406 -0.000305919 8 1 0.000041623 -0.000010420 0.000111957 9 6 -0.000069852 -0.000211707 0.000175684 10 1 -0.000316515 0.000198110 -0.000246701 11 1 -0.000151255 0.000080207 0.000043652 12 6 -0.000061568 0.000091761 0.000046031 13 1 0.000024769 0.000006413 0.000023154 14 1 0.000006713 -0.000007061 -0.000005862 15 1 0.000001054 -0.000005885 0.000006177 16 8 -0.000349568 0.000070895 0.000446343 17 8 0.000555353 -0.000119953 -0.000131414 18 1 -0.000389651 -0.000093176 0.000134592 19 8 -0.000013914 -0.001714217 -0.002144306 20 8 0.000248196 0.000870435 0.001917316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144306 RMS 0.000502716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185594 RMS 0.000301091 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21904 0.00054 0.00201 0.00258 0.00845 Eigenvalues --- 0.00948 0.01247 0.02348 0.03080 0.03622 Eigenvalues --- 0.04163 0.04380 0.04448 0.05544 0.05625 Eigenvalues --- 0.05662 0.06025 0.06851 0.06994 0.09822 Eigenvalues --- 0.11008 0.11847 0.12242 0.13200 0.14071 Eigenvalues --- 0.14432 0.14697 0.16391 0.17118 0.17736 Eigenvalues --- 0.18686 0.21047 0.22837 0.24720 0.25550 Eigenvalues --- 0.26740 0.28631 0.29467 0.29858 0.31078 Eigenvalues --- 0.31750 0.32697 0.32927 0.33068 0.33360 Eigenvalues --- 0.33444 0.33614 0.33914 0.34048 0.40369 Eigenvalues --- 0.46633 0.49073 0.62900 1.26070 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93306 0.15765 0.11026 0.10221 -0.09171 A28 A18 A8 D25 D26 1 0.08895 -0.07394 -0.06506 0.05940 -0.05522 RFO step: Lambda0=1.290086450D-06 Lambda=-5.97979519D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03777057 RMS(Int)= 0.00034379 Iteration 2 RMS(Cart)= 0.00056853 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 -0.00013 0.00000 -0.00065 -0.00065 2.05797 R2 2.05629 -0.00001 0.00000 -0.00007 -0.00007 2.05622 R3 2.06036 0.00002 0.00000 0.00002 0.00002 2.06037 R4 2.85605 -0.00020 0.00000 -0.00076 -0.00076 2.85529 R5 2.06468 0.00006 0.00000 0.00045 0.00045 2.06512 R6 2.92413 0.00037 0.00000 0.00021 0.00021 2.92434 R7 2.67602 -0.00013 0.00000 0.00105 0.00105 2.67706 R8 2.06598 -0.00011 0.00000 -0.00011 -0.00011 2.06587 R9 2.84846 0.00034 0.00000 0.00070 0.00070 2.84916 R10 2.70304 -0.00095 0.00000 -0.00562 -0.00562 2.69742 R11 2.05267 0.00012 0.00000 0.00055 0.00055 2.05322 R12 2.83721 -0.00005 0.00000 -0.00086 -0.00086 2.83635 R13 2.24171 0.00042 0.00000 -0.00291 -0.00291 2.23880 R14 2.06132 -0.00001 0.00000 -0.00010 -0.00010 2.06122 R15 2.05690 -0.00001 0.00000 -0.00003 -0.00003 2.05687 R16 2.06928 -0.00001 0.00000 0.00000 0.00000 2.06928 R17 2.62520 -0.00045 0.00000 0.00025 0.00025 2.62545 R18 1.81851 -0.00038 0.00000 -0.00078 -0.00078 1.81773 R19 2.69071 0.00219 0.00000 0.01041 0.01041 2.70112 A1 1.90070 0.00006 0.00000 0.00012 0.00012 1.90083 A2 1.88792 0.00015 0.00000 0.00133 0.00133 1.88925 A3 1.91798 -0.00017 0.00000 -0.00112 -0.00112 1.91686 A4 1.89702 0.00004 0.00000 0.00028 0.00028 1.89730 A5 1.93255 0.00001 0.00000 -0.00109 -0.00109 1.93146 A6 1.92683 -0.00008 0.00000 0.00054 0.00054 1.92737 A7 1.95014 -0.00020 0.00000 -0.00264 -0.00265 1.94749 A8 1.96655 0.00000 0.00000 0.00034 0.00033 1.96688 A9 1.87390 0.00018 0.00000 0.00081 0.00081 1.87471 A10 1.89554 0.00030 0.00000 0.00796 0.00796 1.90349 A11 1.89738 -0.00011 0.00000 -0.00203 -0.00203 1.89536 A12 1.87781 -0.00019 0.00000 -0.00482 -0.00481 1.87300 A13 1.87937 -0.00019 0.00000 -0.00398 -0.00398 1.87539 A14 1.96669 -0.00002 0.00000 -0.00221 -0.00222 1.96446 A15 1.94137 0.00036 0.00000 0.00672 0.00672 1.94810 A16 1.91643 0.00014 0.00000 -0.00089 -0.00090 1.91553 A17 1.77206 -0.00007 0.00000 0.00018 0.00019 1.77225 A18 1.97556 -0.00023 0.00000 0.00003 0.00003 1.97559 A19 1.96648 0.00007 0.00000 -0.00043 -0.00043 1.96605 A20 2.05006 0.00001 0.00000 0.00094 0.00094 2.05100 A21 2.01878 -0.00011 0.00000 -0.00204 -0.00204 2.01673 A22 1.94105 -0.00005 0.00000 0.00056 0.00056 1.94161 A23 1.94764 0.00001 0.00000 0.00042 0.00042 1.94806 A24 1.92056 0.00001 0.00000 -0.00130 -0.00130 1.91925 A25 1.89262 0.00001 0.00000 0.00038 0.00038 1.89300 A26 1.87824 0.00002 0.00000 -0.00002 -0.00002 1.87822 A27 1.88135 0.00000 0.00000 -0.00004 -0.00004 1.88131 A28 1.88600 0.00003 0.00000 0.00111 0.00111 1.88711 A29 1.75283 -0.00020 0.00000 0.00243 0.00243 1.75525 A30 1.90243 0.00044 0.00000 -0.00015 -0.00015 1.90228 A31 1.76793 0.00034 0.00000 -0.00157 -0.00157 1.76636 D1 -1.17778 -0.00010 0.00000 0.00997 0.00998 -1.16781 D2 0.96204 0.00015 0.00000 0.01868 0.01868 0.98072 D3 3.02649 0.00004 0.00000 0.01348 0.01348 3.03996 D4 0.92271 -0.00013 0.00000 0.00870 0.00871 0.93142 D5 3.06254 0.00012 0.00000 0.01741 0.01741 3.07995 D6 -1.15620 0.00001 0.00000 0.01221 0.01221 -1.14400 D7 3.02439 -0.00013 0.00000 0.00870 0.00870 3.03309 D8 -1.11897 0.00012 0.00000 0.01741 0.01740 -1.10157 D9 0.94547 0.00001 0.00000 0.01220 0.01220 0.95767 D10 0.76758 0.00008 0.00000 0.03341 0.03340 0.80098 D11 2.88362 0.00011 0.00000 0.02820 0.02820 2.91181 D12 -1.15966 0.00009 0.00000 0.03206 0.03206 -1.12760 D13 2.93775 0.00005 0.00000 0.03610 0.03610 2.97385 D14 -1.22940 0.00008 0.00000 0.03088 0.03090 -1.19850 D15 1.01051 0.00006 0.00000 0.03475 0.03476 1.04527 D16 -1.29457 -0.00003 0.00000 0.03531 0.03530 -1.25927 D17 0.82147 0.00001 0.00000 0.03010 0.03009 0.85157 D18 3.06138 -0.00002 0.00000 0.03396 0.03396 3.09534 D19 2.93920 0.00009 0.00000 0.00090 0.00090 2.94011 D20 0.82672 0.00029 0.00000 0.00475 0.00476 0.83147 D21 -1.22295 0.00009 0.00000 -0.00094 -0.00094 -1.22390 D22 1.60626 0.00019 0.00000 -0.04764 -0.04764 1.55862 D23 -2.26396 0.00011 0.00000 -0.05042 -0.05042 -2.31438 D24 -2.58212 0.00003 0.00000 -0.05475 -0.05475 -2.63687 D25 -0.16915 -0.00005 0.00000 -0.05753 -0.05753 -0.22668 D26 -0.61566 -0.00010 0.00000 -0.05506 -0.05506 -0.67072 D27 1.79731 -0.00017 0.00000 -0.05783 -0.05783 1.73947 D28 -1.18551 -0.00027 0.00000 -0.00700 -0.00700 -1.19251 D29 3.10245 -0.00016 0.00000 -0.00523 -0.00523 3.09722 D30 1.04962 -0.00019 0.00000 -0.00430 -0.00430 1.04533 D31 0.95443 0.00000 0.00000 -0.00043 -0.00043 0.95400 D32 3.07033 -0.00001 0.00000 0.00073 0.00073 3.07107 D33 -1.12516 0.00001 0.00000 0.00009 0.00009 -1.12507 D34 -2.93720 0.00000 0.00000 -0.00258 -0.00258 -2.93978 D35 -0.82129 -0.00002 0.00000 -0.00142 -0.00142 -0.82271 D36 1.26640 0.00000 0.00000 -0.00206 -0.00206 1.26434 D37 0.94781 0.00026 0.00000 -0.00327 -0.00327 0.94454 D38 1.98314 0.00004 0.00000 0.00871 0.00871 1.99185 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.101462 0.001800 NO RMS Displacement 0.037859 0.001200 NO Predicted change in Energy=-3.013337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326270 0.108312 -0.752752 2 1 0 2.429216 1.189983 -0.826131 3 1 0 3.231029 -0.302758 -0.309579 4 1 0 2.216830 -0.293326 -1.760458 5 6 0 1.117708 -0.235745 0.086284 6 1 0 1.254103 0.062162 1.128826 7 6 0 -0.185295 0.400061 -0.454702 8 1 0 -0.208207 0.232154 -1.534699 9 6 0 -1.421370 -0.186753 0.178508 10 1 0 -0.885249 -1.300382 0.700346 11 1 0 -1.717760 0.338127 1.082487 12 6 0 -2.543276 -0.589317 -0.733667 13 1 0 -2.197590 -1.278834 -1.504904 14 1 0 -3.354983 -1.064108 -0.185553 15 1 0 -2.950962 0.293533 -1.237078 16 8 0 0.953149 -1.641901 0.036086 17 8 0 0.020480 -2.002577 1.000593 18 1 0 0.704416 2.623119 1.078063 19 8 0 -0.142069 1.825263 -0.388084 20 8 0 -0.167371 2.227844 0.983187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089033 0.000000 3 H 1.088104 1.771441 0.000000 4 H 1.090303 1.765865 1.770237 0.000000 5 C 1.510953 2.141321 2.151122 2.149847 0.000000 6 H 2.166105 2.544549 2.471925 3.066134 1.092816 7 C 2.545959 2.756375 3.490886 2.820635 1.547492 8 H 2.655250 2.894047 3.689905 2.491566 2.145826 9 C 3.872869 4.210904 4.679370 4.124008 2.541224 10 H 3.796019 4.417887 4.354187 4.085659 2.349969 11 H 4.446920 4.643909 5.180646 4.895106 3.059677 12 C 4.919301 5.282058 5.796944 4.878577 3.768306 13 H 4.791160 5.288017 5.643707 4.530302 3.822448 14 H 5.828629 6.240851 6.631032 5.841192 4.556868 15 H 5.302646 5.469810 6.279557 5.227275 4.311090 16 O 2.360291 3.307833 2.664869 2.577424 1.416642 17 O 3.584235 4.396745 3.861808 3.920318 2.271907 18 H 3.508068 2.941898 4.107319 4.341686 3.054102 19 O 3.028795 2.684580 3.989038 3.454885 2.461670 20 O 3.704611 3.330623 4.429934 4.423607 2.919783 6 7 8 9 10 6 H 0.000000 7 C 2.166472 0.000000 8 H 3.043290 1.093212 0.000000 9 C 2.850126 1.507710 2.140637 0.000000 10 H 2.572343 2.171538 2.793291 1.341607 0.000000 11 H 2.985008 2.171460 3.023185 1.086519 1.877183 12 C 4.279415 2.572308 2.601732 1.500931 2.304573 13 H 4.544116 2.823286 2.498322 2.151519 2.566287 14 H 4.923388 3.501879 3.660968 2.154333 2.634432 15 H 4.830487 2.876174 2.759538 2.138741 3.249823 16 O 2.046580 2.388836 2.707064 2.788562 1.984334 17 O 2.408613 2.816540 3.387333 2.460075 1.184724 18 H 2.619776 2.843051 3.657338 3.636420 4.250125 19 O 2.712717 1.427412 1.963949 2.450684 3.392146 20 O 2.594605 2.325647 3.213129 2.837305 3.611610 11 12 13 14 15 11 H 0.000000 12 C 2.200011 0.000000 13 H 3.088590 1.090751 0.000000 14 H 2.500938 1.088450 1.768149 0.000000 15 H 2.627387 1.095014 1.763983 1.764122 0.000000 16 O 3.485573 3.731680 3.526134 4.352352 4.539706 17 O 2.916690 3.402617 3.423617 3.698840 4.371357 18 H 3.329887 4.914226 5.506232 5.627707 4.914127 19 O 2.618579 3.422780 3.886885 4.325772 3.310117 20 O 2.446343 4.065576 4.754910 4.729035 4.052100 16 17 18 19 20 16 O 0.000000 17 O 1.389328 0.000000 18 H 4.397497 4.676626 0.000000 19 O 3.660690 4.075194 1.871550 0.000000 20 O 4.138538 4.234625 0.961903 1.429369 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 6 0 2.327016 -0.129280 -0.757645 2 1 0 2.536620 0.937260 -0.825108 3 1 0 3.188199 -0.630969 -0.321019 4 1 0 2.174253 -0.511685 -1.767195 5 6 0 1.093563 -0.356903 0.084829 6 1 0 1.262980 -0.080611 1.128480 7 6 0 -0.141948 0.408578 -0.446472 8 1 0 -0.185678 0.250607 -1.527325 9 6 0 -1.427704 -0.056563 0.188875 10 1 0 -1.002818 -1.221208 0.701693 11 1 0 -1.666926 0.489434 1.097272 12 6 0 -2.587632 -0.339938 -0.720553 13 1 0 -2.315193 -1.055488 -1.497406 14 1 0 -3.440329 -0.735219 -0.171568 15 1 0 -2.907575 0.582202 -1.216890 16 8 0 0.789930 -1.739417 0.027084 17 8 0 -0.170153 -2.011769 0.993674 18 1 0 0.970231 2.522546 1.095323 19 8 0 0.042910 1.821990 -0.371645 20 8 0 0.063121 2.216417 1.002078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6244848 1.5416079 0.9900520 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2145731826 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2026283478 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: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 -0.005204 0.000436 -0.039258 Ang= -4.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -497.816999536 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000018833 -0.000087539 -0.000017203 2 1 0.000024423 0.000038090 -0.000050917 3 1 0.000013118 0.000008950 0.000008367 4 1 0.000019959 0.000009539 -0.000010125 5 6 -0.000085566 -0.000002269 0.000109590 6 1 -0.000065675 0.000082998 -0.000013394 7 6 -0.000000955 -0.000319963 0.000142804 8 1 -0.000017433 0.000063530 -0.000038415 9 6 0.000023519 -0.000002419 -0.000027088 10 1 -0.000010166 0.000112177 -0.000032126 11 1 0.000036324 -0.000030750 0.000007240 12 6 0.000028013 -0.000053894 -0.000008625 13 1 -0.000008273 -0.000007415 -0.000007498 14 1 -0.000015789 0.000003940 0.000002734 15 1 -0.000010499 0.000011155 -0.000008355 16 8 -0.000057117 -0.000047075 0.000032816 17 8 0.000082659 0.000053862 -0.000079769 18 1 0.000068112 -0.000005834 -0.000065524 19 8 0.000049288 0.000512499 0.000806818 20 8 -0.000055109 -0.000339584 -0.000751331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806818 RMS 0.000174429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881055 RMS 0.000124952 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21892 0.00049 0.00201 0.00257 0.00818 Eigenvalues --- 0.00959 0.01238 0.02361 0.03085 0.03610 Eigenvalues --- 0.04172 0.04380 0.04447 0.05542 0.05620 Eigenvalues --- 0.05662 0.06024 0.06852 0.06991 0.09822 Eigenvalues --- 0.11008 0.11847 0.12243 0.13200 0.14072 Eigenvalues --- 0.14432 0.14698 0.16393 0.17189 0.17736 Eigenvalues --- 0.18689 0.21065 0.22852 0.24720 0.25550 Eigenvalues --- 0.26883 0.28632 0.29483 0.29866 0.31090 Eigenvalues --- 0.31754 0.32711 0.32930 0.33069 0.33361 Eigenvalues --- 0.33445 0.33617 0.33920 0.34053 0.40466 Eigenvalues --- 0.46660 0.49078 0.62898 1.26188 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93322 0.15679 0.11011 0.10231 -0.09105 A28 A18 A8 D25 D26 1 0.08868 -0.07403 -0.06495 0.06139 -0.05381 RFO step: Lambda0=2.412751483D-07 Lambda=-1.14222826D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02564514 RMS(Int)= 0.00015591 Iteration 2 RMS(Cart)= 0.00026327 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05797 0.00004 0.00000 0.00022 0.00022 2.05820 R2 2.05622 0.00001 0.00000 0.00004 0.00004 2.05626 R3 2.06037 0.00000 0.00000 0.00003 0.00003 2.06041 R4 2.85529 0.00006 0.00000 0.00024 0.00024 2.85553 R5 2.06512 0.00000 0.00000 -0.00005 -0.00005 2.06508 R6 2.92434 -0.00017 0.00000 0.00087 0.00087 2.92520 R7 2.67706 -0.00012 0.00000 -0.00084 -0.00084 2.67623 R8 2.06587 0.00003 0.00000 0.00006 0.00006 2.06593 R9 2.84916 -0.00003 0.00000 0.00037 0.00037 2.84953 R10 2.69742 0.00017 0.00000 0.00083 0.00083 2.69824 R11 2.05322 -0.00002 0.00000 -0.00031 -0.00031 2.05292 R12 2.83635 0.00003 0.00000 0.00041 0.00041 2.83676 R13 2.23880 0.00008 0.00000 -0.00018 -0.00018 2.23863 R14 2.06122 0.00001 0.00000 0.00007 0.00007 2.06129 R15 2.05687 0.00001 0.00000 0.00003 0.00003 2.05690 R16 2.06928 0.00002 0.00000 0.00004 0.00004 2.06932 R17 2.62545 -0.00017 0.00000 -0.00084 -0.00084 2.62461 R18 1.81773 0.00005 0.00000 0.00009 0.00009 1.81783 R19 2.70112 -0.00088 0.00000 -0.00250 -0.00250 2.69862 A1 1.90083 -0.00002 0.00000 -0.00004 -0.00004 1.90079 A2 1.88925 -0.00004 0.00000 -0.00003 -0.00003 1.88921 A3 1.91686 0.00006 0.00000 -0.00002 -0.00002 1.91684 A4 1.89730 -0.00001 0.00000 -0.00012 -0.00012 1.89718 A5 1.93146 -0.00001 0.00000 0.00061 0.00061 1.93208 A6 1.92737 0.00002 0.00000 -0.00042 -0.00042 1.92695 A7 1.94749 0.00001 0.00000 0.00066 0.00066 1.94815 A8 1.96688 0.00015 0.00000 -0.00064 -0.00064 1.96624 A9 1.87471 0.00003 0.00000 -0.00009 -0.00009 1.87462 A10 1.90349 -0.00009 0.00000 -0.00253 -0.00253 1.90096 A11 1.89536 0.00006 0.00000 -0.00003 -0.00003 1.89533 A12 1.87300 -0.00015 0.00000 0.00281 0.00281 1.87581 A13 1.87539 0.00010 0.00000 0.00100 0.00099 1.87638 A14 1.96446 -0.00012 0.00000 0.00213 0.00213 1.96659 A15 1.94810 -0.00008 0.00000 -0.00330 -0.00330 1.94480 A16 1.91553 -0.00002 0.00000 -0.00015 -0.00015 1.91537 A17 1.77225 -0.00002 0.00000 -0.00052 -0.00052 1.77173 A18 1.97559 0.00014 0.00000 0.00065 0.00065 1.97625 A19 1.96605 -0.00002 0.00000 0.00104 0.00104 1.96709 A20 2.05100 0.00002 0.00000 -0.00055 -0.00055 2.05045 A21 2.01673 0.00002 0.00000 0.00111 0.00111 2.01784 A22 1.94161 0.00001 0.00000 -0.00041 -0.00041 1.94120 A23 1.94806 0.00000 0.00000 -0.00024 -0.00024 1.94782 A24 1.91925 0.00000 0.00000 0.00086 0.00086 1.92011 A25 1.89300 -0.00001 0.00000 -0.00022 -0.00022 1.89278 A26 1.87822 -0.00001 0.00000 0.00003 0.00003 1.87824 A27 1.88131 -0.00001 0.00000 -0.00002 -0.00002 1.88129 A28 1.88711 -0.00042 0.00000 -0.00069 -0.00069 1.88641 A29 1.75525 -0.00014 0.00000 -0.00173 -0.00173 1.75353 A30 1.90228 -0.00022 0.00000 0.00039 0.00039 1.90267 A31 1.76636 -0.00014 0.00000 0.00062 0.00062 1.76698 D1 -1.16781 0.00002 0.00000 -0.00767 -0.00767 -1.17548 D2 0.98072 0.00001 0.00000 -0.01098 -0.01098 0.96974 D3 3.03996 -0.00007 0.00000 -0.00796 -0.00796 3.03200 D4 0.93142 0.00003 0.00000 -0.00734 -0.00734 0.92408 D5 3.07995 0.00002 0.00000 -0.01065 -0.01065 3.06930 D6 -1.14400 -0.00006 0.00000 -0.00763 -0.00763 -1.15162 D7 3.03309 0.00002 0.00000 -0.00736 -0.00736 3.02573 D8 -1.10157 0.00002 0.00000 -0.01067 -0.01067 -1.11224 D9 0.95767 -0.00007 0.00000 -0.00765 -0.00765 0.95002 D10 0.80098 -0.00004 0.00000 -0.02206 -0.02206 0.77892 D11 2.91181 -0.00006 0.00000 -0.02026 -0.02026 2.89155 D12 -1.12760 -0.00004 0.00000 -0.02039 -0.02039 -1.14799 D13 2.97385 0.00001 0.00000 -0.02354 -0.02354 2.95031 D14 -1.19850 -0.00002 0.00000 -0.02175 -0.02175 -1.22025 D15 1.04527 0.00001 0.00000 -0.02187 -0.02187 1.02340 D16 -1.25927 -0.00006 0.00000 -0.02337 -0.02337 -1.28264 D17 0.85157 -0.00009 0.00000 -0.02158 -0.02158 0.82999 D18 3.09534 -0.00006 0.00000 -0.02170 -0.02170 3.07363 D19 2.94011 0.00003 0.00000 -0.00030 -0.00030 2.93980 D20 0.83147 -0.00002 0.00000 -0.00102 -0.00102 0.83045 D21 -1.22390 0.00014 0.00000 0.00046 0.00046 -1.22344 D22 1.55862 -0.00006 0.00000 0.03324 0.03324 1.59186 D23 -2.31438 -0.00002 0.00000 0.03571 0.03571 -2.27867 D24 -2.63687 -0.00002 0.00000 0.03578 0.03578 -2.60110 D25 -0.22668 0.00002 0.00000 0.03825 0.03825 -0.18844 D26 -0.67072 0.00003 0.00000 0.03542 0.03542 -0.63530 D27 1.73947 0.00007 0.00000 0.03789 0.03789 1.77736 D28 -1.19251 0.00010 0.00000 -0.00469 -0.00469 -1.19721 D29 3.09722 0.00002 0.00000 -0.00424 -0.00424 3.09298 D30 1.04533 -0.00001 0.00000 -0.00405 -0.00405 1.04128 D31 0.95400 -0.00001 0.00000 -0.00052 -0.00052 0.95347 D32 3.07107 0.00000 0.00000 -0.00125 -0.00125 3.06981 D33 -1.12507 -0.00001 0.00000 -0.00086 -0.00086 -1.12593 D34 -2.93978 0.00001 0.00000 0.00196 0.00196 -2.93781 D35 -0.82271 0.00002 0.00000 0.00123 0.00123 -0.82147 D36 1.26434 0.00001 0.00000 0.00163 0.00163 1.26597 D37 0.94454 -0.00013 0.00000 0.00473 0.00473 0.94927 D38 1.99185 -0.00002 0.00000 -0.00470 -0.00470 1.98714 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.077903 0.001800 NO RMS Displacement 0.025615 0.001200 NO Predicted change in Energy=-5.665578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318414 0.097848 -0.770120 2 1 0 2.424251 1.178277 -0.858004 3 1 0 3.225667 -0.310630 -0.329609 4 1 0 2.199140 -0.316038 -1.771756 5 6 0 1.115351 -0.231593 0.082797 6 1 0 1.263386 0.071780 1.122144 7 6 0 -0.187048 0.414994 -0.448085 8 1 0 -0.212020 0.263405 -1.530481 9 6 0 -1.425820 -0.174743 0.177560 10 1 0 -0.889660 -1.278535 0.718251 11 1 0 -1.739773 0.359280 1.069987 12 6 0 -2.530243 -0.603913 -0.744132 13 1 0 -2.165666 -1.301566 -1.499234 14 1 0 -3.344147 -1.079597 -0.200034 15 1 0 -2.940978 0.265916 -1.267388 16 8 0 0.939659 -1.636289 0.043039 17 8 0 0.014183 -1.982803 1.018960 18 1 0 0.712629 2.607317 1.119287 19 8 0 -0.135506 1.839247 -0.360900 20 8 0 -0.162749 2.222500 1.014490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089152 0.000000 3 H 1.088123 1.771529 0.000000 4 H 1.090322 1.765954 1.770191 0.000000 5 C 1.511079 2.141509 2.151687 2.149673 0.000000 6 H 2.166663 2.548123 2.470702 3.066055 1.092791 7 C 2.545904 2.751276 3.491016 2.824961 1.547951 8 H 2.647387 2.870391 3.686367 2.491518 2.146999 9 C 3.871911 4.210238 4.681027 4.118268 2.543573 10 H 3.794921 4.416165 4.355544 4.082550 2.349459 11 H 4.463544 4.661223 5.202234 4.903732 3.078215 12 C 4.899247 5.266515 5.778264 4.848293 3.756699 13 H 4.753624 5.256247 5.605037 4.482975 3.796411 14 H 5.811711 6.229393 6.615932 5.812174 4.548212 15 H 5.285521 5.457625 6.264131 5.197486 4.303989 16 O 2.359963 3.307215 2.668720 2.573487 1.416198 17 O 3.583211 4.395890 3.863732 3.916662 2.270618 18 H 3.527866 2.980182 4.114496 4.371938 3.048919 19 O 3.036718 2.690046 3.990042 3.476541 2.459652 20 O 3.722250 3.359941 4.438999 4.448129 2.919617 6 7 8 9 10 6 H 0.000000 7 C 2.164988 0.000000 8 H 3.041375 1.093245 0.000000 9 C 2.860916 1.507905 2.140721 0.000000 10 H 2.573342 2.173026 2.809549 1.340959 0.000000 11 H 3.017340 2.172234 3.017558 1.086358 1.878523 12 C 4.281491 2.572232 2.597064 1.501150 2.298954 13 H 4.529470 2.822485 2.503366 2.151451 2.558507 14 H 4.929826 3.501801 3.658410 2.154372 2.628180 15 H 4.839858 2.877084 2.741611 2.139569 3.245919 16 O 2.046159 2.391324 2.722346 2.783829 1.982501 17 O 2.406754 2.818180 3.405329 2.459805 1.184631 18 H 2.594666 2.841189 3.656525 3.633135 4.222322 19 O 2.698195 1.427850 1.963938 2.451734 3.384357 20 O 2.582836 2.325251 3.212064 2.835943 3.587952 11 12 13 14 15 11 H 0.000000 12 C 2.200821 0.000000 13 H 3.088801 1.090786 0.000000 14 H 2.501467 1.088466 1.768053 0.000000 15 H 2.629626 1.095036 1.764047 1.764142 0.000000 16 O 3.495179 3.704816 3.483345 4.326660 4.516077 17 O 2.926485 3.388795 3.399577 3.685120 4.360860 18 H 3.327217 4.929559 5.515487 5.638384 4.952496 19 O 2.609868 3.442479 3.909227 4.340611 3.341820 20 O 2.441654 4.084898 4.769646 4.743439 4.093133 16 17 18 19 20 16 O 0.000000 17 O 1.388885 0.000000 18 H 4.383839 4.644038 0.000000 19 O 3.660395 4.066261 1.870887 0.000000 20 O 4.129076 4.209025 0.961953 1.428048 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 6 0 2.312997 -0.230756 -0.777319 2 1 0 2.562259 0.825467 -0.869577 3 1 0 3.158693 -0.755501 -0.337483 4 1 0 2.136442 -0.628397 -1.777074 5 6 0 1.079176 -0.393225 0.079799 6 1 0 1.269549 -0.108822 1.117616 7 6 0 -0.126498 0.420073 -0.450343 8 1 0 -0.174724 0.269464 -1.532089 9 6 0 -1.431221 0.003653 0.180583 10 1 0 -1.046063 -1.160114 0.724157 11 1 0 -1.668230 0.577972 1.071738 12 6 0 -2.585864 -0.276967 -0.736753 13 1 0 -2.320188 -1.019747 -1.490084 14 1 0 -3.454517 -0.637525 -0.188850 15 1 0 -2.877995 0.638212 -1.262308 16 8 0 0.716902 -1.761881 0.045823 17 8 0 -0.243756 -1.978008 1.025326 18 1 0 1.063177 2.477600 1.106453 19 8 0 0.115502 1.824896 -0.368710 20 8 0 0.143859 2.213084 1.005272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6202058 1.5406074 0.9956385 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3421723570 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3302309542 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.003817 0.000468 0.017976 Ang= 2.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -497.817005277 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 0.000003573 0.000014715 0.000002470 2 1 -0.000003138 -0.000001823 0.000008480 3 1 -0.000001766 -0.000002373 -0.000000753 4 1 -0.000001960 -0.000001752 0.000001501 5 6 -0.000003982 -0.000000023 -0.000000593 6 1 -0.000001517 0.000017909 0.000003972 7 6 -0.000026762 -0.000026536 -0.000001577 8 1 -0.000002667 -0.000012007 0.000008280 9 6 0.000012487 -0.000033211 0.000007045 10 1 0.000024825 0.000009180 -0.000000953 11 1 0.000001542 -0.000003736 0.000000206 12 6 -0.000014834 0.000013903 -0.000002112 13 1 0.000000741 0.000000518 0.000002267 14 1 -0.000001395 0.000001069 0.000000831 15 1 0.000002730 -0.000000218 -0.000002486 16 8 0.000016971 0.000028165 -0.000042737 17 8 -0.000034093 -0.000020266 0.000034858 18 1 0.000000678 0.000005576 -0.000018863 19 8 0.000028198 0.000106609 0.000166827 20 8 0.000000367 -0.000095698 -0.000166663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166827 RMS 0.000038257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204320 RMS 0.000026472 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21880 0.00075 0.00201 0.00256 0.00837 Eigenvalues --- 0.00964 0.01235 0.02364 0.03088 0.03608 Eigenvalues --- 0.04182 0.04380 0.04446 0.05541 0.05618 Eigenvalues --- 0.05662 0.06026 0.06851 0.06988 0.09823 Eigenvalues --- 0.11007 0.11847 0.12242 0.13200 0.14072 Eigenvalues --- 0.14432 0.14699 0.16394 0.17263 0.17736 Eigenvalues --- 0.18691 0.21072 0.22864 0.24720 0.25559 Eigenvalues --- 0.26969 0.28636 0.29498 0.29882 0.31103 Eigenvalues --- 0.31757 0.32726 0.32933 0.33071 0.33361 Eigenvalues --- 0.33447 0.33621 0.33925 0.34055 0.40591 Eigenvalues --- 0.46675 0.49081 0.62900 1.26245 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.93334 -0.15642 -0.11006 -0.10215 0.09092 A28 A18 A8 D25 D26 1 -0.08856 0.07386 0.06484 -0.06144 0.05382 RFO step: Lambda0=1.525833210D-10 Lambda=-8.21952356D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00607213 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00001500 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 2.05820 0.00000 0.00000 -0.00003 -0.00003 2.05817 R2 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 R3 2.06041 0.00000 0.00000 -0.00001 -0.00001 2.06040 R4 2.85553 -0.00001 0.00000 -0.00002 -0.00002 2.85551 R5 2.06508 0.00001 0.00000 0.00001 0.00001 2.06509 R6 2.92520 -0.00001 0.00000 -0.00035 -0.00035 2.92485 R7 2.67623 -0.00002 0.00000 0.00015 0.00015 2.67638 R8 2.06593 -0.00001 0.00000 -0.00004 -0.00004 2.06589 R9 2.84953 0.00001 0.00000 -0.00018 -0.00018 2.84935 R10 2.69824 0.00002 0.00000 0.00022 0.00022 2.69847 R11 2.05292 0.00000 0.00000 0.00006 0.00006 2.05298 R12 2.83676 0.00001 0.00000 -0.00008 -0.00008 2.83668 R13 2.23863 -0.00001 0.00000 -0.00014 -0.00014 2.23849 R14 2.06129 0.00000 0.00000 -0.00001 -0.00001 2.06128 R15 2.05690 0.00000 0.00000 -0.00001 -0.00001 2.05690 R16 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R17 2.62461 0.00003 0.00000 0.00026 0.00026 2.62487 R18 1.81783 0.00000 0.00000 -0.00001 -0.00001 1.81782 R19 2.69862 -0.00020 0.00000 -0.00071 -0.00071 2.69791 A1 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A2 1.88921 0.00001 0.00000 -0.00001 -0.00001 1.88920 A3 1.91684 -0.00001 0.00000 0.00008 0.00008 1.91693 A4 1.89718 0.00000 0.00000 0.00001 0.00001 1.89719 A5 1.93208 0.00000 0.00000 -0.00018 -0.00018 1.93189 A6 1.92695 0.00000 0.00000 0.00010 0.00010 1.92706 A7 1.94815 -0.00001 0.00000 -0.00013 -0.00013 1.94802 A8 1.96624 0.00001 0.00000 0.00025 0.00025 1.96649 A9 1.87462 0.00001 0.00000 -0.00008 -0.00008 1.87454 A10 1.90096 0.00000 0.00000 0.00026 0.00026 1.90122 A11 1.89533 0.00001 0.00000 0.00025 0.00025 1.89558 A12 1.87581 -0.00002 0.00000 -0.00057 -0.00057 1.87524 A13 1.87638 0.00001 0.00000 0.00009 0.00009 1.87648 A14 1.96659 0.00001 0.00000 -0.00051 -0.00051 1.96608 A15 1.94480 -0.00004 0.00000 0.00037 0.00036 1.94516 A16 1.91537 -0.00001 0.00000 0.00013 0.00013 1.91550 A17 1.77173 0.00001 0.00000 0.00022 0.00022 1.77196 A18 1.97625 0.00002 0.00000 -0.00020 -0.00020 1.97604 A19 1.96709 0.00000 0.00000 -0.00024 -0.00024 1.96685 A20 2.05045 -0.00001 0.00000 0.00015 0.00015 2.05060 A21 2.01784 0.00000 0.00000 -0.00019 -0.00019 2.01765 A22 1.94120 0.00000 0.00000 0.00010 0.00010 1.94130 A23 1.94782 0.00000 0.00000 0.00008 0.00008 1.94791 A24 1.92011 0.00000 0.00000 -0.00022 -0.00022 1.91989 A25 1.89278 0.00000 0.00000 0.00006 0.00006 1.89285 A26 1.87824 0.00000 0.00000 -0.00005 -0.00005 1.87819 A27 1.88129 0.00000 0.00000 0.00002 0.00002 1.88132 A28 1.88641 -0.00003 0.00000 0.00015 0.00015 1.88657 A29 1.75353 -0.00004 0.00000 0.00028 0.00028 1.75381 A30 1.90267 -0.00008 0.00000 -0.00032 -0.00032 1.90235 A31 1.76698 -0.00003 0.00000 -0.00008 -0.00008 1.76689 D1 -1.17548 0.00001 0.00000 0.00171 0.00171 -1.17377 D2 0.96974 0.00000 0.00000 0.00213 0.00213 0.97187 D3 3.03200 0.00000 0.00000 0.00153 0.00153 3.03353 D4 0.92408 0.00001 0.00000 0.00164 0.00164 0.92572 D5 3.06930 0.00000 0.00000 0.00207 0.00207 3.07137 D6 -1.15162 0.00000 0.00000 0.00146 0.00146 -1.15016 D7 3.02573 0.00000 0.00000 0.00161 0.00161 3.02733 D8 -1.11224 0.00000 0.00000 0.00203 0.00203 -1.11021 D9 0.95002 -0.00001 0.00000 0.00142 0.00142 0.95145 D10 0.77892 0.00001 0.00000 0.00493 0.00493 0.78386 D11 2.89155 0.00000 0.00000 0.00484 0.00484 2.89639 D12 -1.14799 0.00001 0.00000 0.00445 0.00444 -1.14355 D13 2.95031 0.00000 0.00000 0.00513 0.00513 2.95545 D14 -1.22025 0.00000 0.00000 0.00504 0.00504 -1.21521 D15 1.02340 0.00000 0.00000 0.00464 0.00464 1.02804 D16 -1.28264 0.00000 0.00000 0.00525 0.00525 -1.27739 D17 0.82999 0.00000 0.00000 0.00516 0.00516 0.83514 D18 3.07363 0.00000 0.00000 0.00476 0.00476 3.07839 D19 2.93980 -0.00001 0.00000 0.00004 0.00004 2.93984 D20 0.83045 -0.00001 0.00000 0.00010 0.00010 0.83055 D21 -1.22344 0.00000 0.00000 -0.00003 -0.00003 -1.22347 D22 1.59186 -0.00002 0.00000 -0.00837 -0.00837 1.58349 D23 -2.27867 -0.00003 0.00000 -0.00880 -0.00880 -2.28747 D24 -2.60110 0.00000 0.00000 -0.00850 -0.00850 -2.60959 D25 -0.18844 -0.00001 0.00000 -0.00893 -0.00893 -0.19737 D26 -0.63530 0.00001 0.00000 -0.00826 -0.00826 -0.64356 D27 1.77736 0.00000 0.00000 -0.00869 -0.00869 1.76867 D28 -1.19721 0.00001 0.00000 0.00205 0.00205 -1.19515 D29 3.09298 0.00001 0.00000 0.00169 0.00169 3.09466 D30 1.04128 0.00001 0.00000 0.00150 0.00150 1.04278 D31 0.95347 0.00001 0.00000 0.00107 0.00107 0.95454 D32 3.06981 0.00001 0.00000 0.00128 0.00128 3.07109 D33 -1.12593 0.00001 0.00000 0.00121 0.00121 -1.12471 D34 -2.93781 0.00000 0.00000 0.00061 0.00061 -2.93721 D35 -0.82147 0.00000 0.00000 0.00082 0.00082 -0.82065 D36 1.26597 0.00000 0.00000 0.00075 0.00075 1.26672 D37 0.94927 -0.00003 0.00000 -0.00134 -0.00134 0.94793 D38 1.98714 0.00002 0.00000 0.00224 0.00224 1.98938 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.019147 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-4.108994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320236 0.100541 -0.765923 2 1 0 2.425121 1.181280 -0.850872 3 1 0 3.226912 -0.308069 -0.324348 4 1 0 2.203695 -0.310959 -1.768857 5 6 0 1.115746 -0.232419 0.083591 6 1 0 1.260688 0.070068 1.123639 7 6 0 -0.186813 0.411367 -0.449751 8 1 0 -0.211402 0.256291 -1.531639 9 6 0 -1.424830 -0.177803 0.177688 10 1 0 -0.888416 -1.283743 0.713891 11 1 0 -1.734453 0.353793 1.073114 12 6 0 -2.533556 -0.600519 -0.741745 13 1 0 -2.173731 -1.296868 -1.500316 14 1 0 -3.347311 -1.075231 -0.196583 15 1 0 -2.943004 0.272403 -1.260847 16 8 0 0.943012 -1.637491 0.041454 17 8 0 0.015739 -1.987479 1.014619 18 1 0 0.711392 2.610909 1.109155 19 8 0 -0.137117 1.836055 -0.366784 20 8 0 -0.162840 2.222730 1.007287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089135 0.000000 3 H 1.088123 1.771513 0.000000 4 H 1.090317 1.765929 1.770195 0.000000 5 C 1.511070 2.141548 2.151548 2.149736 0.000000 6 H 2.166567 2.547428 2.470969 3.066101 1.092797 7 C 2.545952 2.752429 3.490965 2.824239 1.547765 8 H 2.649485 2.875813 3.687554 2.492135 2.146888 9 C 3.872131 4.210364 4.680568 4.119825 2.542905 10 H 3.794936 4.416373 4.354975 4.083074 2.349304 11 H 4.459450 4.657093 5.196740 4.901806 3.073506 12 C 4.904219 5.270218 5.782970 4.855960 3.759532 13 H 4.763174 5.264261 5.614942 4.495107 3.802956 14 H 5.816157 6.232248 6.620066 5.819779 4.550573 15 H 5.289252 5.459937 6.267523 5.204507 4.305324 16 O 2.359949 3.307320 2.667841 2.574147 1.416277 17 O 3.583415 4.396159 3.863273 3.917347 2.270917 18 H 3.522250 2.970254 4.111351 4.364314 3.049557 19 O 3.034782 2.688519 3.989456 3.472014 2.459896 20 O 3.716668 3.351852 4.434931 4.441513 2.918176 6 7 8 9 10 6 H 0.000000 7 C 2.165018 0.000000 8 H 3.041748 1.093222 0.000000 9 C 2.858019 1.507809 2.140711 0.000000 10 H 2.572809 2.172489 2.805790 1.341028 0.000000 11 H 3.008975 2.172009 3.018928 1.086392 1.877857 12 C 4.280845 2.572231 2.598164 1.501106 2.300468 13 H 4.533089 2.823048 2.502803 2.151478 2.560258 14 H 4.928322 3.501830 3.659133 2.154389 2.630324 15 H 4.837122 2.876417 2.745039 2.139374 3.246924 16 O 2.046412 2.390734 2.719136 2.784946 1.982785 17 O 2.407339 2.817778 3.401401 2.459801 1.184559 18 H 2.599579 2.841645 3.656442 3.634280 4.228940 19 O 2.700728 1.427967 1.964195 2.451588 3.386067 20 O 2.583394 2.324773 3.211757 2.836091 3.592756 11 12 13 14 15 11 H 0.000000 12 C 2.200679 0.000000 13 H 3.088720 1.090783 0.000000 14 H 2.501110 1.088463 1.768088 0.000000 15 H 2.629561 1.095038 1.764012 1.764155 0.000000 16 O 3.492615 3.711500 3.493876 4.333552 4.521593 17 O 2.923722 3.392253 3.405235 3.689081 4.363368 18 H 3.328368 4.926336 5.513983 5.636103 4.943697 19 O 2.611875 3.438082 3.904857 4.337039 3.334271 20 O 2.442791 4.080459 4.766480 4.739906 4.083812 16 17 18 19 20 16 O 0.000000 17 O 1.389020 0.000000 18 H 4.386632 4.651671 0.000000 19 O 3.660446 4.068299 1.870498 0.000000 20 O 4.130018 4.214001 0.961947 1.427672 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 6 0 2.316205 -0.209841 -0.773031 2 1 0 2.557404 0.848692 -0.859892 3 1 0 3.164992 -0.729976 -0.333676 4 1 0 2.144999 -0.604243 -1.774993 5 6 0 1.081934 -0.386009 0.080710 6 1 0 1.267568 -0.103309 1.119857 7 6 0 -0.129911 0.417642 -0.449527 8 1 0 -0.177558 0.265805 -1.531104 9 6 0 -1.430746 -0.008627 0.182621 10 1 0 -1.037586 -1.173238 0.718777 11 1 0 -1.667320 0.558980 1.078222 12 6 0 -2.587228 -0.287878 -0.732741 13 1 0 -2.321365 -1.025140 -1.491404 14 1 0 -3.452961 -0.654663 -0.184357 15 1 0 -2.884032 0.629478 -1.251850 16 8 0 0.731775 -1.757747 0.041172 17 8 0 -0.229292 -1.985930 1.017727 18 1 0 1.045821 2.486742 1.103349 19 8 0 0.100839 1.824528 -0.368807 20 8 0 0.128993 2.212793 1.004768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6209975 1.5413919 0.9944428 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3395848167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3276426312 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: "23-hp-rs-avtz-16ooh-15-2ts90.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000989 -0.000185 -0.003508 Ang= -0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -497.817005981 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000000665 0.000001178 0.000000091 2 1 -0.000001163 0.000001233 -0.000001473 3 1 -0.000000127 0.000000683 -0.000000713 4 1 -0.000000233 0.000000387 -0.000000040 5 6 -0.000000184 -0.000005045 0.000001571 6 1 0.000000154 -0.000000653 -0.000000110 7 6 0.000001435 -0.000000940 -0.000003340 8 1 0.000001736 0.000000134 -0.000000205 9 6 0.000000023 0.000000087 0.000000255 10 1 -0.000008362 0.000009181 -0.000005918 11 1 0.000001196 0.000002740 -0.000000519 12 6 -0.000000458 0.000000283 -0.000000959 13 1 -0.000000423 0.000000552 0.000000936 14 1 -0.000000443 -0.000000237 0.000000456 15 1 -0.000000945 -0.000000607 0.000001170 16 8 -0.000003015 -0.000001688 0.000002966 17 8 0.000014757 -0.000006288 -0.000002513 18 1 0.000002077 0.000000729 0.000003911 19 8 -0.000007171 -0.000021592 -0.000042307 20 8 0.000001813 0.000019864 0.000046744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046744 RMS 0.000009533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053202 RMS 0.000006504 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21865 0.00064 0.00202 0.00254 0.00833 Eigenvalues --- 0.00967 0.01223 0.02368 0.03091 0.03600 Eigenvalues --- 0.04186 0.04379 0.04445 0.05540 0.05614 Eigenvalues --- 0.05662 0.06025 0.06849 0.06985 0.09823 Eigenvalues --- 0.11005 0.11847 0.12242 0.13200 0.14071 Eigenvalues --- 0.14432 0.14699 0.16394 0.17292 0.17733 Eigenvalues --- 0.18691 0.21077 0.22875 0.24720 0.25563 Eigenvalues --- 0.27016 0.28638 0.29503 0.29889 0.31110 Eigenvalues --- 0.31760 0.32731 0.32934 0.33072 0.33361 Eigenvalues --- 0.33448 0.33623 0.33929 0.34056 0.40623 Eigenvalues --- 0.46692 0.49082 0.62898 1.26314 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93344 0.15600 0.10996 0.10211 -0.09070 A28 A18 A8 D25 D26 1 0.08832 -0.07374 -0.06475 0.06235 -0.05319 RFO step: Lambda0=1.060229002D-09 Lambda=-1.82443949D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049063 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R2 2.05626 0.00000 0.00000 0.00000 0.00000 2.05625 R3 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R4 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R5 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R6 2.92485 0.00000 0.00000 -0.00002 -0.00002 2.92483 R7 2.67638 0.00000 0.00000 0.00000 0.00000 2.67638 R8 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R9 2.84935 0.00000 0.00000 -0.00003 -0.00003 2.84932 R10 2.69847 0.00000 0.00000 -0.00001 -0.00001 2.69845 R11 2.05298 0.00000 0.00000 0.00001 0.00001 2.05299 R12 2.83668 0.00000 0.00000 -0.00001 -0.00001 2.83667 R13 2.23849 0.00001 0.00000 -0.00007 -0.00007 2.23843 R14 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R15 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R16 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R17 2.62487 -0.00001 0.00000 0.00000 0.00000 2.62487 R18 1.81782 0.00000 0.00000 0.00001 0.00001 1.81782 R19 2.69791 0.00005 0.00000 0.00021 0.00021 2.69812 A1 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A2 1.88920 0.00000 0.00000 -0.00002 -0.00002 1.88919 A3 1.91693 0.00000 0.00000 0.00001 0.00001 1.91694 A4 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A5 1.93189 0.00000 0.00000 0.00001 0.00001 1.93191 A6 1.92706 0.00000 0.00000 -0.00002 -0.00002 1.92704 A7 1.94802 0.00000 0.00000 0.00001 0.00001 1.94803 A8 1.96649 0.00000 0.00000 -0.00002 -0.00002 1.96647 A9 1.87454 0.00000 0.00000 0.00001 0.00001 1.87455 A10 1.90122 0.00000 0.00000 0.00003 0.00003 1.90125 A11 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A12 1.87524 0.00000 0.00000 -0.00004 -0.00004 1.87520 A13 1.87648 0.00000 0.00000 -0.00002 -0.00002 1.87645 A14 1.96608 0.00000 0.00000 -0.00002 -0.00002 1.96606 A15 1.94516 0.00000 0.00000 0.00008 0.00008 1.94524 A16 1.91550 0.00000 0.00000 0.00004 0.00004 1.91554 A17 1.77196 0.00000 0.00000 -0.00001 -0.00001 1.77195 A18 1.97604 0.00000 0.00000 -0.00006 -0.00006 1.97599 A19 1.96685 0.00000 0.00000 -0.00005 -0.00005 1.96680 A20 2.05060 0.00000 0.00000 0.00006 0.00006 2.05066 A21 2.01765 0.00000 0.00000 0.00001 0.00001 2.01766 A22 1.94130 0.00000 0.00000 0.00001 0.00001 1.94130 A23 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A24 1.91989 0.00000 0.00000 0.00000 0.00000 1.91989 A25 1.89285 0.00000 0.00000 0.00000 0.00000 1.89285 A26 1.87819 0.00000 0.00000 0.00001 0.00001 1.87820 A27 1.88132 0.00000 0.00000 -0.00001 -0.00001 1.88130 A28 1.88657 -0.00001 0.00000 0.00000 0.00000 1.88657 A29 1.75381 -0.00001 0.00000 0.00004 0.00004 1.75384 A30 1.90235 0.00002 0.00000 0.00003 0.00003 1.90238 A31 1.76689 0.00001 0.00000 -0.00004 -0.00004 1.76686 D1 -1.17377 0.00000 0.00000 -0.00022 -0.00022 -1.17399 D2 0.97187 0.00000 0.00000 -0.00019 -0.00019 0.97168 D3 3.03353 0.00000 0.00000 -0.00024 -0.00024 3.03328 D4 0.92572 0.00000 0.00000 -0.00019 -0.00019 0.92553 D5 3.07137 0.00000 0.00000 -0.00016 -0.00016 3.07120 D6 -1.15016 0.00000 0.00000 -0.00022 -0.00022 -1.15038 D7 3.02733 0.00000 0.00000 -0.00020 -0.00020 3.02714 D8 -1.11021 0.00000 0.00000 -0.00017 -0.00017 -1.11037 D9 0.95145 0.00000 0.00000 -0.00022 -0.00022 0.95123 D10 0.78386 0.00000 0.00000 0.00041 0.00041 0.78426 D11 2.89639 0.00000 0.00000 0.00043 0.00043 2.89681 D12 -1.14355 0.00000 0.00000 0.00039 0.00039 -1.14315 D13 2.95545 0.00000 0.00000 0.00042 0.00042 2.95587 D14 -1.21521 0.00000 0.00000 0.00044 0.00044 -1.21477 D15 1.02804 0.00000 0.00000 0.00041 0.00041 1.02845 D16 -1.27739 0.00000 0.00000 0.00043 0.00043 -1.27695 D17 0.83514 0.00000 0.00000 0.00045 0.00045 0.83560 D18 3.07839 0.00000 0.00000 0.00042 0.00042 3.07881 D19 2.93984 0.00000 0.00000 0.00002 0.00002 2.93987 D20 0.83055 0.00000 0.00000 0.00001 0.00001 0.83056 D21 -1.22347 0.00000 0.00000 -0.00002 -0.00002 -1.22349 D22 1.58349 0.00000 0.00000 -0.00064 -0.00064 1.58286 D23 -2.28747 0.00000 0.00000 -0.00061 -0.00061 -2.28808 D24 -2.60959 0.00000 0.00000 -0.00065 -0.00065 -2.61025 D25 -0.19737 0.00000 0.00000 -0.00063 -0.00063 -0.19799 D26 -0.64356 0.00000 0.00000 -0.00068 -0.00068 -0.64423 D27 1.76867 0.00000 0.00000 -0.00065 -0.00065 1.76802 D28 -1.19515 0.00000 0.00000 0.00033 0.00033 -1.19482 D29 3.09466 0.00000 0.00000 0.00033 0.00033 3.09500 D30 1.04278 0.00000 0.00000 0.00032 0.00032 1.04310 D31 0.95454 0.00000 0.00000 -0.00005 -0.00005 0.95449 D32 3.07109 0.00000 0.00000 -0.00005 -0.00005 3.07105 D33 -1.12471 0.00000 0.00000 -0.00006 -0.00006 -1.12478 D34 -2.93721 0.00000 0.00000 -0.00005 -0.00005 -2.93726 D35 -0.82065 0.00000 0.00000 -0.00004 -0.00004 -0.82070 D36 1.26672 0.00000 0.00000 -0.00006 -0.00006 1.26666 D37 0.94793 0.00000 0.00000 -0.00014 -0.00014 0.94779 D38 1.98938 0.00000 0.00000 -0.00011 -0.00011 1.98927 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-8.592083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5478 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4163 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5078 -DE/DX = 0.0 ! ! R10 R(7,19) 1.428 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5011 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1846 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.095 -DE/DX = 0.0 ! ! R17 R(16,17) 1.389 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4277 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2432 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8318 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7009 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6893 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6133 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.6717 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.4033 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9319 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.6087 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.4432 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.5142 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6481 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4495 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.75 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.5258 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.219 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.6925 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.4906 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.6027 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.2282 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.6069 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.0017 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.4522 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6124 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7914 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.0923 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.4857 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9967 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.2355 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.252 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 55.6843 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 173.8084 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.0401 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 175.9765 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -65.8995 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4535 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -63.6102 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 54.5139 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 44.9118 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 165.9508 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -65.5204 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 169.3346 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -69.6264 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 58.9024 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -73.1888 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 47.8502 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 176.379 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.4405 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.5871 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.0998 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) 90.7275 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -131.0622 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -149.5187 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -11.3083 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -36.873 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 101.3374 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -68.4771 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 177.3112 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 59.7467 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 54.6911 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 175.9606 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -64.4414 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -168.2895 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -47.02 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 72.578 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 54.3124 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 113.9832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320236 0.100541 -0.765923 2 1 0 2.425121 1.181280 -0.850872 3 1 0 3.226912 -0.308069 -0.324348 4 1 0 2.203695 -0.310959 -1.768857 5 6 0 1.115746 -0.232419 0.083591 6 1 0 1.260688 0.070068 1.123639 7 6 0 -0.186813 0.411367 -0.449751 8 1 0 -0.211402 0.256291 -1.531639 9 6 0 -1.424830 -0.177803 0.177688 10 1 0 -0.888416 -1.283743 0.713891 11 1 0 -1.734453 0.353793 1.073114 12 6 0 -2.533556 -0.600519 -0.741745 13 1 0 -2.173731 -1.296868 -1.500316 14 1 0 -3.347311 -1.075231 -0.196583 15 1 0 -2.943004 0.272403 -1.260847 16 8 0 0.943012 -1.637491 0.041454 17 8 0 0.015739 -1.987479 1.014619 18 1 0 0.711392 2.610909 1.109155 19 8 0 -0.137117 1.836055 -0.366784 20 8 0 -0.162840 2.222730 1.007287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089135 0.000000 3 H 1.088123 1.771513 0.000000 4 H 1.090317 1.765929 1.770195 0.000000 5 C 1.511070 2.141548 2.151548 2.149736 0.000000 6 H 2.166567 2.547428 2.470969 3.066101 1.092797 7 C 2.545952 2.752429 3.490965 2.824239 1.547765 8 H 2.649485 2.875813 3.687554 2.492135 2.146888 9 C 3.872131 4.210364 4.680568 4.119825 2.542905 10 H 3.794936 4.416373 4.354975 4.083074 2.349304 11 H 4.459450 4.657093 5.196740 4.901806 3.073506 12 C 4.904219 5.270218 5.782970 4.855960 3.759532 13 H 4.763174 5.264261 5.614942 4.495107 3.802956 14 H 5.816157 6.232248 6.620066 5.819779 4.550573 15 H 5.289252 5.459937 6.267523 5.204507 4.305324 16 O 2.359949 3.307320 2.667841 2.574147 1.416277 17 O 3.583415 4.396159 3.863273 3.917347 2.270917 18 H 3.522250 2.970254 4.111351 4.364314 3.049557 19 O 3.034782 2.688519 3.989456 3.472014 2.459896 20 O 3.716668 3.351852 4.434931 4.441513 2.918176 6 7 8 9 10 6 H 0.000000 7 C 2.165018 0.000000 8 H 3.041748 1.093222 0.000000 9 C 2.858019 1.507809 2.140711 0.000000 10 H 2.572809 2.172489 2.805790 1.341028 0.000000 11 H 3.008975 2.172009 3.018928 1.086392 1.877857 12 C 4.280845 2.572231 2.598164 1.501106 2.300468 13 H 4.533089 2.823048 2.502803 2.151478 2.560258 14 H 4.928322 3.501830 3.659133 2.154389 2.630324 15 H 4.837122 2.876417 2.745039 2.139374 3.246924 16 O 2.046412 2.390734 2.719136 2.784946 1.982785 17 O 2.407339 2.817778 3.401401 2.459801 1.184559 18 H 2.599579 2.841645 3.656442 3.634280 4.228940 19 O 2.700728 1.427967 1.964195 2.451588 3.386067 20 O 2.583394 2.324773 3.211757 2.836091 3.592756 11 12 13 14 15 11 H 0.000000 12 C 2.200679 0.000000 13 H 3.088720 1.090783 0.000000 14 H 2.501110 1.088463 1.768088 0.000000 15 H 2.629561 1.095038 1.764012 1.764155 0.000000 16 O 3.492615 3.711500 3.493876 4.333552 4.521593 17 O 2.923722 3.392253 3.405235 3.689081 4.363368 18 H 3.328368 4.926336 5.513983 5.636103 4.943697 19 O 2.611875 3.438082 3.904857 4.337039 3.334271 20 O 2.442791 4.080459 4.766480 4.739906 4.083812 16 17 18 19 20 16 O 0.000000 17 O 1.389020 0.000000 18 H 4.386632 4.651671 0.000000 19 O 3.660446 4.068299 1.870498 0.000000 20 O 4.130018 4.214001 0.961947 1.427672 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 6 0 2.316205 -0.209841 -0.773031 2 1 0 2.557404 0.848692 -0.859892 3 1 0 3.164992 -0.729976 -0.333676 4 1 0 2.144999 -0.604243 -1.774993 5 6 0 1.081934 -0.386009 0.080710 6 1 0 1.267568 -0.103309 1.119857 7 6 0 -0.129911 0.417642 -0.449527 8 1 0 -0.177558 0.265805 -1.531104 9 6 0 -1.430746 -0.008627 0.182621 10 1 0 -1.037586 -1.173238 0.718777 11 1 0 -1.667320 0.558980 1.078222 12 6 0 -2.587228 -0.287878 -0.732741 13 1 0 -2.321365 -1.025140 -1.491404 14 1 0 -3.452961 -0.654663 -0.184357 15 1 0 -2.884032 0.629478 -1.251850 16 8 0 0.731775 -1.757747 0.041172 17 8 0 -0.229292 -1.985930 1.017727 18 1 0 1.045821 2.486742 1.103349 19 8 0 0.100839 1.824528 -0.368807 20 8 0 0.128993 2.212793 1.004768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6209975 1.5413919 0.9944428 ********************************************************************** 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 -- -19.33008 -19.32406 -19.32374 -19.31113 -10.35814 Alpha occ. eigenvalues -- -10.35323 -10.31398 -10.29136 -10.29045 -1.25362 Alpha occ. eigenvalues -- -1.24861 -1.03747 -0.99883 -0.90794 -0.85548 Alpha occ. eigenvalues -- -0.79664 -0.71614 -0.70984 -0.64381 -0.62333 Alpha occ. eigenvalues -- -0.59951 -0.58100 -0.56572 -0.53990 -0.53440 Alpha occ. eigenvalues -- -0.51107 -0.49582 -0.49005 -0.48595 -0.45920 Alpha occ. eigenvalues -- -0.45475 -0.45277 -0.42463 -0.40898 -0.36957 Alpha occ. eigenvalues -- -0.35145 -0.30946 Alpha virt. eigenvalues -- 0.02667 0.03373 0.03634 0.04404 0.05283 Alpha virt. eigenvalues -- 0.05409 0.05623 0.06315 0.07367 0.07585 Alpha virt. eigenvalues -- 0.07999 0.08960 0.10078 0.10649 0.11128 Alpha virt. eigenvalues -- 0.11401 0.11735 0.11934 0.12649 0.13122 Alpha virt. eigenvalues -- 0.13546 0.14093 0.14400 0.14879 0.15194 Alpha virt. eigenvalues -- 0.15678 0.15803 0.16283 0.17182 0.17789 Alpha virt. eigenvalues -- 0.18115 0.18906 0.19362 0.20151 0.20919 Alpha virt. eigenvalues -- 0.21184 0.21556 0.21869 0.22819 0.23384 Alpha virt. eigenvalues -- 0.23623 0.24100 0.24897 0.25133 0.25218 Alpha virt. eigenvalues -- 0.26051 0.26387 0.26828 0.27870 0.28031 Alpha virt. eigenvalues -- 0.28479 0.28613 0.29544 0.29626 0.30676 Alpha virt. eigenvalues -- 0.31073 0.31963 0.32318 0.32856 0.33178 Alpha virt. eigenvalues -- 0.33614 0.33851 0.34618 0.35372 0.36172 Alpha virt. eigenvalues -- 0.36345 0.36700 0.37136 0.37682 0.38087 Alpha virt. eigenvalues -- 0.38500 0.38965 0.39310 0.39914 0.40586 Alpha virt. eigenvalues -- 0.40859 0.41287 0.41478 0.42008 0.42239 Alpha virt. eigenvalues -- 0.42677 0.43043 0.44149 0.44568 0.44864 Alpha virt. eigenvalues -- 0.45254 0.45662 0.45803 0.46740 0.47323 Alpha virt. eigenvalues -- 0.48224 0.48790 0.49234 0.49735 0.49989 Alpha virt. eigenvalues -- 0.51368 0.51481 0.51730 0.52895 0.53243 Alpha virt. eigenvalues -- 0.53328 0.53583 0.54002 0.54510 0.54982 Alpha virt. eigenvalues -- 0.55972 0.56441 0.58051 0.58190 0.58809 Alpha virt. eigenvalues -- 0.59117 0.59859 0.59988 0.60990 0.61262 Alpha virt. eigenvalues -- 0.61813 0.62479 0.63465 0.63840 0.65442 Alpha virt. eigenvalues -- 0.65893 0.66546 0.67198 0.68532 0.68807 Alpha virt. eigenvalues -- 0.69326 0.71116 0.72172 0.73003 0.73773 Alpha virt. eigenvalues -- 0.74065 0.75001 0.75675 0.76011 0.77617 Alpha virt. eigenvalues -- 0.77799 0.77884 0.79063 0.79733 0.80544 Alpha virt. eigenvalues -- 0.81059 0.81209 0.81855 0.82570 0.83294 Alpha virt. eigenvalues -- 0.83665 0.84375 0.85063 0.85591 0.86556 Alpha virt. eigenvalues -- 0.86978 0.87540 0.88088 0.88897 0.89255 Alpha virt. eigenvalues -- 0.89833 0.90197 0.91322 0.91836 0.92630 Alpha virt. eigenvalues -- 0.93017 0.93366 0.94206 0.94896 0.95950 Alpha virt. eigenvalues -- 0.96361 0.97102 0.97559 0.98000 0.99409 Alpha virt. eigenvalues -- 0.99522 1.00256 1.01103 1.01547 1.01880 Alpha virt. eigenvalues -- 1.02777 1.02991 1.03788 1.04273 1.05219 Alpha virt. eigenvalues -- 1.05886 1.06707 1.07271 1.08340 1.09150 Alpha virt. eigenvalues -- 1.09356 1.10629 1.11175 1.11463 1.12254 Alpha virt. eigenvalues -- 1.12830 1.13215 1.13822 1.14987 1.15147 Alpha virt. eigenvalues -- 1.15893 1.16874 1.17372 1.18472 1.18868 Alpha virt. eigenvalues -- 1.19324 1.20871 1.21362 1.21532 1.22701 Alpha virt. eigenvalues -- 1.23197 1.24733 1.25131 1.26210 1.26881 Alpha virt. eigenvalues -- 1.27202 1.27643 1.29297 1.29895 1.31187 Alpha virt. eigenvalues -- 1.31636 1.31893 1.32187 1.32811 1.33609 Alpha virt. eigenvalues -- 1.34681 1.36461 1.37456 1.38327 1.39082 Alpha virt. eigenvalues -- 1.40001 1.40570 1.42325 1.42887 1.43529 Alpha virt. eigenvalues -- 1.43698 1.44472 1.46176 1.46527 1.47475 Alpha virt. eigenvalues -- 1.47982 1.48482 1.49873 1.50871 1.51263 Alpha virt. eigenvalues -- 1.51881 1.52978 1.53553 1.53948 1.54647 Alpha virt. eigenvalues -- 1.55367 1.56047 1.57029 1.57781 1.58459 Alpha virt. eigenvalues -- 1.58770 1.59052 1.60133 1.60737 1.61949 Alpha virt. eigenvalues -- 1.62779 1.62851 1.64088 1.64409 1.65892 Alpha virt. eigenvalues -- 1.66630 1.67096 1.67673 1.68097 1.68838 Alpha virt. eigenvalues -- 1.69809 1.70472 1.71655 1.72805 1.73009 Alpha virt. eigenvalues -- 1.73598 1.73873 1.74783 1.75348 1.76484 Alpha virt. eigenvalues -- 1.77259 1.78121 1.79135 1.80198 1.80481 Alpha virt. eigenvalues -- 1.81155 1.82639 1.84333 1.85571 1.86531 Alpha virt. eigenvalues -- 1.87073 1.87694 1.88524 1.89169 1.90633 Alpha virt. eigenvalues -- 1.90995 1.91601 1.92506 1.94017 1.94686 Alpha virt. eigenvalues -- 1.95654 1.98002 1.98634 1.99652 2.00979 Alpha virt. eigenvalues -- 2.02310 2.03484 2.04271 2.05850 2.06774 Alpha virt. eigenvalues -- 2.07340 2.07986 2.09842 2.10983 2.11231 Alpha virt. eigenvalues -- 2.12090 2.13355 2.13482 2.13809 2.16119 Alpha virt. eigenvalues -- 2.16448 2.17374 2.19247 2.19736 2.20571 Alpha virt. eigenvalues -- 2.21306 2.22801 2.24689 2.25343 2.26435 Alpha virt. eigenvalues -- 2.28527 2.28942 2.30787 2.31683 2.33099 Alpha virt. eigenvalues -- 2.35389 2.35990 2.37239 2.39018 2.41042 Alpha virt. eigenvalues -- 2.41605 2.42029 2.42878 2.45695 2.47074 Alpha virt. eigenvalues -- 2.48857 2.50045 2.51669 2.52355 2.53430 Alpha virt. eigenvalues -- 2.54142 2.55833 2.57445 2.58437 2.60907 Alpha virt. eigenvalues -- 2.63908 2.65378 2.67311 2.68228 2.70241 Alpha virt. eigenvalues -- 2.71499 2.72961 2.73502 2.76974 2.79382 Alpha virt. eigenvalues -- 2.80682 2.83367 2.83816 2.84886 2.86857 Alpha virt. eigenvalues -- 2.88081 2.90310 2.91300 2.93008 2.96499 Alpha virt. eigenvalues -- 2.97559 2.98729 3.01214 3.01618 3.03534 Alpha virt. eigenvalues -- 3.05170 3.06506 3.10938 3.11238 3.12631 Alpha virt. eigenvalues -- 3.14303 3.15849 3.18656 3.20055 3.20352 Alpha virt. eigenvalues -- 3.23923 3.24319 3.25621 3.27273 3.29736 Alpha virt. eigenvalues -- 3.30614 3.31900 3.33062 3.34157 3.36196 Alpha virt. eigenvalues -- 3.38838 3.40180 3.40694 3.41239 3.42964 Alpha virt. eigenvalues -- 3.43493 3.44414 3.47346 3.47997 3.48725 Alpha virt. eigenvalues -- 3.49630 3.51117 3.51758 3.54214 3.54988 Alpha virt. eigenvalues -- 3.56533 3.57321 3.59822 3.60482 3.61177 Alpha virt. eigenvalues -- 3.62901 3.64814 3.65781 3.67620 3.67965 Alpha virt. eigenvalues -- 3.69585 3.70541 3.71261 3.73476 3.74448 Alpha virt. eigenvalues -- 3.75452 3.76061 3.76820 3.78640 3.80186 Alpha virt. eigenvalues -- 3.81072 3.82920 3.85141 3.86948 3.88347 Alpha virt. eigenvalues -- 3.90202 3.91180 3.91956 3.93919 3.95380 Alpha virt. eigenvalues -- 3.96775 3.97892 3.99273 3.99722 4.01526 Alpha virt. eigenvalues -- 4.03376 4.04248 4.05869 4.06212 4.06864 Alpha virt. eigenvalues -- 4.08943 4.09252 4.11462 4.12488 4.14731 Alpha virt. eigenvalues -- 4.15412 4.16211 4.17061 4.19195 4.19705 Alpha virt. eigenvalues -- 4.20729 4.23453 4.24529 4.26233 4.26771 Alpha virt. eigenvalues -- 4.28102 4.30380 4.30670 4.32159 4.33269 Alpha virt. eigenvalues -- 4.36399 4.38825 4.39270 4.40645 4.41404 Alpha virt. eigenvalues -- 4.43226 4.43398 4.46555 4.48191 4.49810 Alpha virt. eigenvalues -- 4.51003 4.52673 4.54484 4.55803 4.56941 Alpha virt. eigenvalues -- 4.58273 4.59245 4.60503 4.60706 4.63128 Alpha virt. eigenvalues -- 4.64094 4.65370 4.68037 4.69686 4.70315 Alpha virt. eigenvalues -- 4.72393 4.74236 4.74985 4.78883 4.79664 Alpha virt. eigenvalues -- 4.82198 4.83487 4.83895 4.86527 4.87943 Alpha virt. eigenvalues -- 4.90216 4.93904 4.95148 4.96318 4.98404 Alpha virt. eigenvalues -- 5.00011 5.02044 5.02654 5.03622 5.05376 Alpha virt. eigenvalues -- 5.05779 5.06836 5.08741 5.09050 5.11283 Alpha virt. eigenvalues -- 5.12743 5.14855 5.17069 5.17714 5.19076 Alpha virt. eigenvalues -- 5.21451 5.22786 5.25094 5.25939 5.27735 Alpha virt. eigenvalues -- 5.28727 5.30932 5.32225 5.33105 5.34288 Alpha virt. eigenvalues -- 5.37795 5.39467 5.43000 5.44562 5.47180 Alpha virt. eigenvalues -- 5.49077 5.52678 5.55264 5.57954 5.58149 Alpha virt. eigenvalues -- 5.62503 5.64252 5.67781 5.70340 5.73753 Alpha virt. eigenvalues -- 5.75040 5.75958 5.83017 5.84999 5.86447 Alpha virt. eigenvalues -- 5.89422 5.93166 5.94360 5.95336 5.97707 Alpha virt. eigenvalues -- 6.01192 6.04209 6.05458 6.13698 6.18913 Alpha virt. eigenvalues -- 6.22156 6.25348 6.31987 6.33091 6.34830 Alpha virt. eigenvalues -- 6.37513 6.39727 6.45497 6.46837 6.51040 Alpha virt. eigenvalues -- 6.53138 6.55018 6.55218 6.56665 6.59385 Alpha virt. eigenvalues -- 6.62878 6.64762 6.66721 6.69938 6.71639 Alpha virt. eigenvalues -- 6.73656 6.74453 6.80390 6.83014 6.87742 Alpha virt. eigenvalues -- 6.90199 6.91800 6.95347 6.97439 6.99454 Alpha virt. eigenvalues -- 7.02091 7.03321 7.06265 7.09701 7.11171 Alpha virt. eigenvalues -- 7.11897 7.14383 7.16823 7.18777 7.23409 Alpha virt. eigenvalues -- 7.26991 7.34693 7.36217 7.42524 7.48320 Alpha virt. eigenvalues -- 7.56029 7.57155 7.60584 7.73800 7.82077 Alpha virt. eigenvalues -- 7.84519 7.97478 8.06079 8.20706 8.34914 Alpha virt. eigenvalues -- 8.45480 14.35809 14.88859 15.32950 15.77308 Alpha virt. eigenvalues -- 17.29435 17.73775 18.06347 18.68837 18.98420 Beta occ. eigenvalues -- -19.32919 -19.32407 -19.32210 -19.30017 -10.35833 Beta occ. eigenvalues -- -10.35293 -10.30658 -10.29146 -10.29046 -1.25029 Beta occ. eigenvalues -- -1.23783 -1.03542 -0.98132 -0.89536 -0.84974 Beta occ. eigenvalues -- -0.79438 -0.70686 -0.70400 -0.63090 -0.61987 Beta occ. eigenvalues -- -0.59256 -0.57516 -0.55322 -0.53633 -0.52436 Beta occ. eigenvalues -- -0.49962 -0.49379 -0.48565 -0.48072 -0.45526 Beta occ. eigenvalues -- -0.45030 -0.43773 -0.40873 -0.40411 -0.36385 Beta occ. eigenvalues -- -0.33414 Beta virt. eigenvalues -- -0.04806 0.02685 0.03493 0.03672 0.04470 Beta virt. eigenvalues -- 0.05320 0.05491 0.05722 0.06426 0.07436 Beta virt. eigenvalues -- 0.07620 0.08144 0.09048 0.10189 0.10699 Beta virt. eigenvalues -- 0.11249 0.11462 0.11841 0.12030 0.12705 Beta virt. eigenvalues -- 0.13231 0.13820 0.14180 0.14628 0.15035 Beta virt. eigenvalues -- 0.15271 0.15789 0.15835 0.16374 0.17267 Beta virt. eigenvalues -- 0.17976 0.18284 0.19044 0.19437 0.20246 Beta virt. eigenvalues -- 0.21088 0.21332 0.21834 0.21992 0.23070 Beta virt. eigenvalues -- 0.23545 0.23728 0.24304 0.25045 0.25248 Beta virt. eigenvalues -- 0.25334 0.26164 0.26548 0.26952 0.28099 Beta virt. eigenvalues -- 0.28258 0.28725 0.28764 0.29647 0.29828 Beta virt. eigenvalues -- 0.30864 0.31132 0.32055 0.32365 0.33026 Beta virt. eigenvalues -- 0.33317 0.33693 0.33959 0.34751 0.35498 Beta virt. eigenvalues -- 0.36285 0.36536 0.36801 0.37245 0.37939 Beta virt. eigenvalues -- 0.38225 0.38634 0.39046 0.39389 0.40053 Beta virt. eigenvalues -- 0.40881 0.41054 0.41352 0.41712 0.42161 Beta virt. eigenvalues -- 0.42383 0.42975 0.43148 0.44302 0.44705 Beta virt. eigenvalues -- 0.44949 0.45475 0.45744 0.46093 0.46982 Beta virt. eigenvalues -- 0.47405 0.48296 0.48989 0.49375 0.49830 Beta virt. eigenvalues -- 0.50141 0.51492 0.51563 0.51812 0.53098 Beta virt. eigenvalues -- 0.53320 0.53420 0.53677 0.54277 0.54648 Beta virt. eigenvalues -- 0.55173 0.56217 0.56512 0.58219 0.58287 Beta virt. eigenvalues -- 0.58990 0.59268 0.59921 0.60075 0.61032 Beta virt. eigenvalues -- 0.61366 0.62135 0.62572 0.63671 0.63933 Beta virt. eigenvalues -- 0.65574 0.65970 0.66675 0.67281 0.68601 Beta virt. eigenvalues -- 0.68940 0.69390 0.71335 0.72274 0.73082 Beta virt. eigenvalues -- 0.73888 0.74161 0.75091 0.75728 0.76097 Beta virt. eigenvalues -- 0.77751 0.77875 0.77928 0.79169 0.79810 Beta virt. eigenvalues -- 0.80696 0.81153 0.81429 0.81971 0.82640 Beta virt. eigenvalues -- 0.83399 0.83740 0.84467 0.85123 0.85645 Beta virt. eigenvalues -- 0.86626 0.87144 0.87639 0.88190 0.88961 Beta virt. eigenvalues -- 0.89310 0.89928 0.90297 0.91383 0.91925 Beta virt. eigenvalues -- 0.92853 0.93103 0.93422 0.94288 0.94993 Beta virt. eigenvalues -- 0.96143 0.96474 0.97207 0.97655 0.98148 Beta virt. eigenvalues -- 0.99486 0.99679 1.00333 1.01172 1.01606 Beta virt. eigenvalues -- 1.01974 1.02878 1.03063 1.03919 1.04370 Beta virt. eigenvalues -- 1.05263 1.06068 1.06863 1.07395 1.08460 Beta virt. eigenvalues -- 1.09349 1.09481 1.10714 1.11284 1.11518 Beta virt. eigenvalues -- 1.12308 1.12911 1.13271 1.13906 1.15048 Beta virt. eigenvalues -- 1.15238 1.15936 1.16942 1.17483 1.18538 Beta virt. eigenvalues -- 1.18985 1.19429 1.20920 1.21429 1.21603 Beta virt. eigenvalues -- 1.22810 1.23244 1.24805 1.25258 1.26294 Beta virt. eigenvalues -- 1.26980 1.27290 1.27749 1.29359 1.29991 Beta virt. eigenvalues -- 1.31273 1.31702 1.31937 1.32263 1.32874 Beta virt. eigenvalues -- 1.33630 1.34736 1.36522 1.37502 1.38393 Beta virt. eigenvalues -- 1.39178 1.40068 1.40657 1.42398 1.42934 Beta virt. eigenvalues -- 1.43623 1.43785 1.44564 1.46318 1.46654 Beta virt. eigenvalues -- 1.47605 1.48025 1.48562 1.50038 1.50967 Beta virt. eigenvalues -- 1.51396 1.51990 1.53226 1.53640 1.54090 Beta virt. eigenvalues -- 1.54729 1.55457 1.56162 1.57154 1.57939 Beta virt. eigenvalues -- 1.58593 1.58838 1.59189 1.60314 1.60910 Beta virt. eigenvalues -- 1.62019 1.62850 1.63076 1.64206 1.64607 Beta virt. eigenvalues -- 1.66039 1.66934 1.67229 1.67905 1.68200 Beta virt. eigenvalues -- 1.68945 1.69930 1.70565 1.71755 1.73005 Beta virt. eigenvalues -- 1.73345 1.73738 1.74038 1.74958 1.75555 Beta virt. eigenvalues -- 1.76629 1.77337 1.78495 1.79258 1.80438 Beta virt. eigenvalues -- 1.80568 1.81325 1.82734 1.84458 1.85664 Beta virt. eigenvalues -- 1.86623 1.87300 1.87796 1.88760 1.89267 Beta virt. eigenvalues -- 1.90782 1.91277 1.91831 1.92711 1.94180 Beta virt. eigenvalues -- 1.94891 1.95791 1.98197 1.98833 1.99804 Beta virt. eigenvalues -- 2.01210 2.02501 2.03707 2.04430 2.05963 Beta virt. eigenvalues -- 2.07012 2.07630 2.08120 2.09952 2.11058 Beta virt. eigenvalues -- 2.11421 2.12237 2.13514 2.13607 2.14011 Beta virt. eigenvalues -- 2.16266 2.16589 2.17579 2.19474 2.20068 Beta virt. eigenvalues -- 2.20930 2.21475 2.22999 2.24979 2.25461 Beta virt. eigenvalues -- 2.26612 2.28685 2.29186 2.31163 2.31899 Beta virt. eigenvalues -- 2.33307 2.35667 2.36288 2.37436 2.39238 Beta virt. eigenvalues -- 2.41284 2.41822 2.42410 2.43011 2.45956 Beta virt. eigenvalues -- 2.47322 2.49174 2.50445 2.52109 2.52564 Beta virt. eigenvalues -- 2.53700 2.54393 2.56236 2.57609 2.58705 Beta virt. eigenvalues -- 2.61163 2.64193 2.65614 2.67454 2.68503 Beta virt. eigenvalues -- 2.70414 2.71783 2.73210 2.73709 2.77151 Beta virt. eigenvalues -- 2.79618 2.81035 2.83683 2.84095 2.85322 Beta virt. eigenvalues -- 2.87085 2.88267 2.90562 2.91529 2.93393 Beta virt. eigenvalues -- 2.97305 2.97779 2.99002 3.01454 3.01901 Beta virt. eigenvalues -- 3.03698 3.05347 3.06684 3.11124 3.11523 Beta virt. eigenvalues -- 3.12809 3.14550 3.16128 3.18854 3.20364 Beta virt. eigenvalues -- 3.20587 3.24225 3.24584 3.25897 3.27506 Beta virt. eigenvalues -- 3.29868 3.30828 3.32195 3.33313 3.34404 Beta virt. eigenvalues -- 3.36682 3.39004 3.40524 3.41022 3.41442 Beta virt. eigenvalues -- 3.43336 3.43846 3.44543 3.47541 3.48177 Beta virt. eigenvalues -- 3.49036 3.50095 3.51262 3.52087 3.54647 Beta virt. eigenvalues -- 3.55241 3.56722 3.57808 3.60241 3.60611 Beta virt. eigenvalues -- 3.61548 3.63161 3.65088 3.66139 3.67945 Beta virt. eigenvalues -- 3.68250 3.69794 3.70999 3.71616 3.73735 Beta virt. eigenvalues -- 3.74841 3.75710 3.76279 3.77277 3.78863 Beta virt. eigenvalues -- 3.80507 3.81353 3.83445 3.85455 3.87273 Beta virt. eigenvalues -- 3.88765 3.90367 3.91542 3.92290 3.94211 Beta virt. eigenvalues -- 3.95669 3.97098 3.98055 3.99500 3.99868 Beta virt. eigenvalues -- 4.01659 4.03927 4.04954 4.06059 4.06434 Beta virt. eigenvalues -- 4.07085 4.09045 4.09422 4.11794 4.12705 Beta virt. eigenvalues -- 4.15014 4.15639 4.16500 4.17453 4.19740 Beta virt. eigenvalues -- 4.20218 4.20973 4.23694 4.24733 4.26545 Beta virt. eigenvalues -- 4.26973 4.28214 4.30579 4.31280 4.32415 Beta virt. eigenvalues -- 4.33732 4.36675 4.39367 4.39462 4.40879 Beta virt. eigenvalues -- 4.41641 4.43463 4.43686 4.46705 4.48540 Beta virt. eigenvalues -- 4.50016 4.51354 4.52836 4.54806 4.56076 Beta virt. eigenvalues -- 4.57220 4.58459 4.59540 4.60693 4.60927 Beta virt. eigenvalues -- 4.63311 4.64205 4.65630 4.68154 4.69920 Beta virt. eigenvalues -- 4.70521 4.72504 4.74486 4.75364 4.79178 Beta virt. eigenvalues -- 4.79833 4.82547 4.83679 4.84121 4.86730 Beta virt. eigenvalues -- 4.88185 4.90490 4.94101 4.95401 4.96446 Beta virt. eigenvalues -- 4.98562 5.00334 5.02313 5.02929 5.03783 Beta virt. eigenvalues -- 5.05544 5.06143 5.07131 5.08991 5.09320 Beta virt. eigenvalues -- 5.11445 5.13006 5.15087 5.17204 5.17820 Beta virt. eigenvalues -- 5.19252 5.21575 5.23146 5.25245 5.26192 Beta virt. eigenvalues -- 5.27837 5.28893 5.31224 5.32599 5.33379 Beta virt. eigenvalues -- 5.34524 5.37980 5.39591 5.43182 5.44762 Beta virt. eigenvalues -- 5.47469 5.49441 5.52955 5.55462 5.58200 Beta virt. eigenvalues -- 5.58432 5.62587 5.64535 5.68010 5.70693 Beta virt. eigenvalues -- 5.74326 5.75381 5.76474 5.83754 5.85427 Beta virt. eigenvalues -- 5.86812 5.89632 5.93410 5.94456 5.95677 Beta virt. eigenvalues -- 5.97938 6.01513 6.04384 6.05644 6.14070 Beta virt. eigenvalues -- 6.19040 6.22577 6.25645 6.32438 6.33213 Beta virt. eigenvalues -- 6.35335 6.38273 6.40211 6.45958 6.47537 Beta virt. eigenvalues -- 6.51100 6.53280 6.55171 6.55590 6.56879 Beta virt. eigenvalues -- 6.59722 6.63660 6.65204 6.67339 6.70172 Beta virt. eigenvalues -- 6.73131 6.74089 6.74756 6.80873 6.83233 Beta virt. eigenvalues -- 6.87954 6.91476 6.92496 6.95430 6.97863 Beta virt. eigenvalues -- 6.99770 7.02230 7.04186 7.07707 7.10137 Beta virt. eigenvalues -- 7.11638 7.12499 7.15706 7.17593 7.19282 Beta virt. eigenvalues -- 7.25356 7.27664 7.35059 7.37297 7.43403 Beta virt. eigenvalues -- 7.49348 7.56666 7.57927 7.62216 7.74011 Beta virt. eigenvalues -- 7.82478 7.85762 7.99763 8.07444 8.20770 Beta virt. eigenvalues -- 8.34992 8.45998 14.37203 14.89060 15.33003 Beta virt. eigenvalues -- 15.77441 17.29867 17.73858 18.06403 18.69409 Beta virt. eigenvalues -- 18.98478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.288202 0.386230 0.434353 0.440445 -0.290208 -0.140563 2 H 0.386230 0.345290 -0.008124 0.003470 0.015141 -0.000060 3 H 0.434353 -0.008124 0.375872 -0.001205 -0.050289 -0.010138 4 H 0.440445 0.003470 -0.001205 0.405581 -0.025906 -0.013806 5 C -0.290208 0.015141 -0.050289 -0.025906 5.930126 0.400060 6 H -0.140563 -0.000060 -0.010138 -0.013806 0.400060 0.561206 7 C 0.016191 -0.027954 0.001011 -0.051896 -0.498701 -0.039397 8 H -0.070157 -0.010322 0.004731 -0.031934 -0.140972 0.005455 9 C -0.007066 0.006255 -0.002786 0.013129 0.230772 -0.001019 10 H 0.007173 0.000171 0.001165 0.000613 -0.027787 0.009547 11 H 0.002274 -0.000575 -0.000223 0.001156 -0.031181 -0.018349 12 C -0.004863 -0.000619 -0.001217 0.001287 0.015377 -0.002202 13 H 0.001298 -0.000002 -0.000049 0.000517 0.013850 -0.000021 14 H -0.000262 0.000056 -0.000086 -0.000132 -0.004065 -0.000819 15 H 0.000478 -0.000143 0.000006 0.000197 0.001559 0.000095 16 O 0.088483 -0.003544 0.011562 0.009705 -0.227941 -0.104479 17 O -0.021836 0.001290 -0.001359 -0.003976 -0.073986 0.021862 18 H 0.004789 0.004154 0.000224 0.000376 0.014615 0.000700 19 O 0.006041 0.011929 0.002052 0.001551 0.120568 -0.013284 20 O -0.002337 0.001549 0.001027 0.000207 -0.015231 0.022457 7 8 9 10 11 12 1 C 0.016191 -0.070157 -0.007066 0.007173 0.002274 -0.004863 2 H -0.027954 -0.010322 0.006255 0.000171 -0.000575 -0.000619 3 H 0.001011 0.004731 -0.002786 0.001165 -0.000223 -0.001217 4 H -0.051896 -0.031934 0.013129 0.000613 0.001156 0.001287 5 C -0.498701 -0.140972 0.230772 -0.027787 -0.031181 0.015377 6 H -0.039397 0.005455 -0.001019 0.009547 -0.018349 -0.002202 7 C 6.890915 0.272584 -0.458679 0.068077 -0.134380 -0.063226 8 H 0.272584 0.729305 -0.178620 -0.002604 0.005472 0.000212 9 C -0.458679 -0.178620 6.475770 0.134591 0.360105 -0.045147 10 H 0.068077 -0.002604 0.134591 0.396450 -0.028887 -0.033690 11 H -0.134380 0.005472 0.360105 -0.028887 0.558414 -0.036301 12 C -0.063226 0.000212 -0.045147 -0.033690 -0.036301 5.893383 13 H -0.005802 -0.012880 0.014038 -0.009495 -0.010623 0.352875 14 H 0.004315 0.003263 -0.024185 -0.004409 -0.001653 0.443042 15 H -0.019942 -0.009359 0.001622 -0.001282 -0.001714 0.392623 16 O 0.046849 0.054294 0.024334 -0.004452 0.016276 0.002638 17 O 0.110973 -0.004742 -0.258644 0.052317 -0.024463 0.003187 18 H -0.016824 -0.001580 -0.000809 -0.000594 0.001868 0.001041 19 O -0.495533 0.041073 0.077354 -0.011337 0.033051 0.006168 20 O -0.163726 -0.008600 0.067085 0.002816 -0.011425 0.000362 13 14 15 16 17 18 1 C 0.001298 -0.000262 0.000478 0.088483 -0.021836 0.004789 2 H -0.000002 0.000056 -0.000143 -0.003544 0.001290 0.004154 3 H -0.000049 -0.000086 0.000006 0.011562 -0.001359 0.000224 4 H 0.000517 -0.000132 0.000197 0.009705 -0.003976 0.000376 5 C 0.013850 -0.004065 0.001559 -0.227941 -0.073986 0.014615 6 H -0.000021 -0.000819 0.000095 -0.104479 0.021862 0.000700 7 C -0.005802 0.004315 -0.019942 0.046849 0.110973 -0.016824 8 H -0.012880 0.003263 -0.009359 0.054294 -0.004742 -0.001580 9 C 0.014038 -0.024185 0.001622 0.024334 -0.258644 -0.000809 10 H -0.009495 -0.004409 -0.001282 -0.004452 0.052317 -0.000594 11 H -0.010623 -0.001653 -0.001714 0.016276 -0.024463 0.001868 12 C 0.352875 0.443042 0.392623 0.002638 0.003187 0.001041 13 H 0.370132 -0.005521 0.000020 0.001774 -0.000546 0.000246 14 H -0.005521 0.377702 0.002182 0.002721 -0.001064 -0.000016 15 H 0.000020 0.002182 0.345928 -0.001244 0.001122 -0.000054 16 O 0.001774 0.002721 -0.001244 8.811529 -0.241565 0.001223 17 O -0.000546 -0.001064 0.001122 -0.241565 8.985810 -0.000075 18 H 0.000246 -0.000016 -0.000054 0.001223 -0.000075 0.637081 19 O -0.004770 0.000874 0.003208 -0.000824 0.000057 0.030691 20 O -0.000721 -0.000544 0.001930 0.004453 -0.003024 0.167957 19 20 1 C 0.006041 -0.002337 2 H 0.011929 0.001549 3 H 0.002052 0.001027 4 H 0.001551 0.000207 5 C 0.120568 -0.015231 6 H -0.013284 0.022457 7 C -0.495533 -0.163726 8 H 0.041073 -0.008600 9 C 0.077354 0.067085 10 H -0.011337 0.002816 11 H 0.033051 -0.011425 12 C 0.006168 0.000362 13 H -0.004770 -0.000721 14 H 0.000874 -0.000544 15 H 0.003208 0.001930 16 O -0.000824 0.004453 17 O 0.000057 -0.003024 18 H 0.030691 0.167957 19 O 8.934681 -0.195923 20 O -0.195923 8.431424 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018299 -0.005424 0.006879 0.000648 -0.046177 0.001411 2 H -0.005424 0.002005 -0.001839 -0.000388 0.011991 -0.000732 3 H 0.006879 -0.001839 0.002764 0.000482 -0.016021 0.000877 4 H 0.000648 -0.000388 0.000482 0.000108 -0.006083 0.000567 5 C -0.046177 0.011991 -0.016021 -0.006083 0.161177 -0.014792 6 H 0.001411 -0.000732 0.000877 0.000567 -0.014792 0.003109 7 C 0.033341 -0.006215 0.005567 0.005134 -0.097377 0.020396 8 H -0.000734 -0.000073 0.000097 0.000325 -0.000096 0.000009 9 C -0.016827 0.001299 -0.001496 -0.002600 0.073321 -0.011422 10 H 0.000946 -0.000262 0.000140 -0.000023 -0.012076 -0.000656 11 H -0.001746 0.000128 -0.000114 -0.000162 0.007029 -0.000984 12 C -0.000873 0.000004 0.000010 0.000068 0.003292 0.000218 13 H -0.000298 0.000040 -0.000040 -0.000068 0.000605 -0.000143 14 H 0.000045 0.000007 0.000002 0.000006 0.000414 0.000002 15 H -0.000014 -0.000015 0.000001 0.000019 -0.000529 0.000057 16 O 0.004107 -0.001117 0.003527 0.000268 -0.014704 -0.001895 17 O 0.009835 -0.000327 0.000340 0.001256 -0.021282 0.007695 18 H 0.000382 -0.000026 0.000041 0.000031 -0.001320 0.000077 19 O -0.002428 0.000723 -0.000596 -0.000436 0.010062 -0.003170 20 O -0.000369 -0.000095 0.000102 -0.000009 -0.000795 -0.000068 7 8 9 10 11 12 1 C 0.033341 -0.000734 -0.016827 0.000946 -0.001746 -0.000873 2 H -0.006215 -0.000073 0.001299 -0.000262 0.000128 0.000004 3 H 0.005567 0.000097 -0.001496 0.000140 -0.000114 0.000010 4 H 0.005134 0.000325 -0.002600 -0.000023 -0.000162 0.000068 5 C -0.097377 -0.000096 0.073321 -0.012076 0.007029 0.003292 6 H 0.020396 0.000009 -0.011422 -0.000656 -0.000984 0.000218 7 C 0.120528 -0.004448 -0.117978 0.022760 -0.020778 -0.003865 8 H -0.004448 0.000045 0.009776 0.000216 -0.000323 -0.000591 9 C -0.117978 0.009776 0.764920 -0.026789 0.039458 -0.004114 10 H 0.022760 0.000216 -0.026789 -0.093073 -0.005090 -0.001217 11 H -0.020778 -0.000323 0.039458 -0.005090 -0.022412 0.009014 12 C -0.003865 -0.000591 -0.004114 -0.001217 0.009014 -0.000406 13 H 0.000243 -0.000268 0.002623 0.000698 0.000165 0.000255 14 H 0.000149 -0.000048 -0.000515 0.002712 -0.001620 -0.000182 15 H 0.001816 0.000166 -0.006576 -0.000761 0.001129 0.012313 16 O -0.016204 0.001584 0.038426 -0.002459 0.001580 -0.001189 17 O 0.052840 -0.000528 -0.157422 -0.015762 -0.008652 -0.002932 18 H 0.000768 0.000019 -0.000029 0.000161 -0.000170 -0.000091 19 O -0.028210 0.002147 0.002943 -0.003881 0.003745 0.001450 20 O 0.003031 0.000142 -0.002189 0.000181 0.000276 -0.000328 13 14 15 16 17 18 1 C -0.000298 0.000045 -0.000014 0.004107 0.009835 0.000382 2 H 0.000040 0.000007 -0.000015 -0.001117 -0.000327 -0.000026 3 H -0.000040 0.000002 0.000001 0.003527 0.000340 0.000041 4 H -0.000068 0.000006 0.000019 0.000268 0.001256 0.000031 5 C 0.000605 0.000414 -0.000529 -0.014704 -0.021282 -0.001320 6 H -0.000143 0.000002 0.000057 -0.001895 0.007695 0.000077 7 C 0.000243 0.000149 0.001816 -0.016204 0.052840 0.000768 8 H -0.000268 -0.000048 0.000166 0.001584 -0.000528 0.000019 9 C 0.002623 -0.000515 -0.006576 0.038426 -0.157422 -0.000029 10 H 0.000698 0.002712 -0.000761 -0.002459 -0.015762 0.000161 11 H 0.000165 -0.001620 0.001129 0.001580 -0.008652 -0.000170 12 C 0.000255 -0.000182 0.012313 -0.001189 -0.002932 -0.000091 13 H 0.003621 0.000573 0.000751 -0.000381 -0.000380 -0.000010 14 H 0.000573 0.002200 -0.000425 -0.000136 0.000066 0.000000 15 H 0.000751 -0.000425 0.013243 -0.000349 0.001292 0.000001 16 O -0.000381 -0.000136 -0.000349 0.081970 -0.040314 0.000023 17 O -0.000380 0.000066 0.001292 -0.040314 0.584008 0.000157 18 H -0.000010 0.000000 0.000001 0.000023 0.000157 -0.000445 19 O 0.000209 0.000039 -0.000318 0.002118 -0.004544 0.000225 20 O -0.000021 0.000014 -0.000004 -0.000222 0.000922 0.000275 19 20 1 C -0.002428 -0.000369 2 H 0.000723 -0.000095 3 H -0.000596 0.000102 4 H -0.000436 -0.000009 5 C 0.010062 -0.000795 6 H -0.003170 -0.000068 7 C -0.028210 0.003031 8 H 0.002147 0.000142 9 C 0.002943 -0.002189 10 H -0.003881 0.000181 11 H 0.003745 0.000276 12 C 0.001450 -0.000328 13 H 0.000209 -0.000021 14 H 0.000039 0.000014 15 H -0.000318 -0.000004 16 O 0.002118 -0.000222 17 O -0.004544 0.000922 18 H 0.000225 0.000275 19 O 0.047686 0.000313 20 O 0.000313 -0.002014 Mulliken charges and spin densities: 1 2 1 C -1.138667 0.001001 2 H 0.275806 -0.000317 3 H 0.243473 0.000721 4 H 0.250622 -0.000855 5 C 0.644198 0.036638 6 H 0.322757 0.000554 7 C 0.565144 -0.028502 8 H 0.355380 0.007415 9 C -0.428101 0.584809 10 H 0.451616 -0.134234 11 H 0.321156 0.000474 12 C -0.924930 0.010837 13 H 0.295680 0.008174 14 H 0.208600 0.003303 15 H 0.282770 0.021795 16 O -0.491790 0.054632 17 O -0.541339 0.406267 18 H 0.154988 0.000068 19 O -0.547629 0.028079 20 O -0.299735 -0.000859 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.368766 0.000549 5 C 0.966954 0.037192 7 C 0.920524 -0.021086 9 C -0.106944 0.585283 12 C -0.137880 0.044110 16 O -0.491790 0.054632 17 O -0.089723 0.272032 19 O -0.547629 0.028079 20 O -0.144747 -0.000791 Electronic spatial extent (au): = 1288.2867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7218 Y= 1.8853 Z= -0.7432 Tot= 2.1512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4070 YY= -63.7260 ZZ= -54.2729 XY= 4.4729 XZ= 1.7658 YZ= 3.7234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7283 YY= -8.5907 ZZ= 0.8624 XY= 4.4729 XZ= 1.7658 YZ= 3.7234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2973 YYY= 17.6492 ZZZ= 2.9467 XYY= 10.3915 XXY= 4.6986 XXZ= 5.2861 XZZ= 2.8405 YZZ= 4.0122 YYZ= 3.0199 XYZ= 4.8403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.2420 YYYY= -643.1178 ZZZZ= -225.8818 XXXY= 5.2815 XXXZ= 0.7622 YYYX= 31.6659 YYYZ= 22.6339 ZZZX= 1.7923 ZZZY= 8.6288 XXYY= -215.7922 XXZZ= -162.1178 YYZZ= -141.1366 XXYZ= 4.0328 YYXZ= 15.4849 ZZXY= 4.6582 N-N= 5.133276426312D+02 E-N=-2.193632527262D+03 KE= 4.949820876310D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00057 -0.64452 -0.22998 -0.21499 2 H(1) -0.00013 -0.56639 -0.20210 -0.18893 3 H(1) 0.00026 1.17907 0.42072 0.39330 4 H(1) -0.00004 -0.17670 -0.06305 -0.05894 5 C(13) -0.00205 -2.30235 -0.82154 -0.76798 6 H(1) 0.00118 5.27032 1.88058 1.75799 7 C(13) 0.01182 13.28801 4.74149 4.43240 8 H(1) 0.00093 4.16292 1.48543 1.38860 9 C(13) 0.07819 87.90325 31.36606 29.32137 10 H(1) -0.02347 -104.89064 -37.42759 -34.98775 11 H(1) -0.00517 -23.10276 -8.24364 -7.70625 12 C(13) -0.00571 -6.41654 -2.28958 -2.14033 13 H(1) 0.00430 19.22658 6.86052 6.41330 14 H(1) 0.00153 6.84098 2.44103 2.28191 15 H(1) 0.01828 81.71726 29.15875 27.25794 16 O(17) 0.02326 -14.09716 -5.03022 -4.70231 17 O(17) 0.03712 -22.50326 -8.02972 -7.50628 18 H(1) -0.00003 -0.13411 -0.04785 -0.04473 19 O(17) 0.00585 -3.54836 -1.26614 -1.18360 20 O(17) 0.00261 -1.58360 -0.56507 -0.52823 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002823 -0.001577 -0.001246 2 Atom 0.002118 -0.000646 -0.001472 3 Atom 0.003488 -0.001658 -0.001829 4 Atom 0.001352 -0.001873 0.000522 5 Atom 0.008451 0.013126 -0.021577 6 Atom 0.004062 0.000344 -0.004406 7 Atom 0.001204 -0.009485 0.008281 8 Atom -0.002040 -0.002971 0.005012 9 Atom -0.283096 0.487058 -0.203962 10 Atom -0.020175 0.099025 -0.078849 11 Atom -0.036599 0.009132 0.027467 12 Atom 0.006724 -0.006147 -0.000577 13 Atom -0.003829 -0.003849 0.007678 14 Atom 0.012024 -0.005219 -0.006804 15 Atom 0.000076 0.000409 -0.000485 16 Atom 0.189614 -0.080460 -0.109154 17 Atom 0.208733 0.297409 -0.506141 18 Atom -0.000354 0.001621 -0.001268 19 Atom -0.047104 0.114220 -0.067116 20 Atom -0.000116 0.009123 -0.009007 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000773 -0.003437 -0.000681 2 Atom 0.001816 -0.001663 -0.001134 3 Atom 0.000991 -0.001507 -0.000380 4 Atom 0.000395 -0.003249 -0.000906 5 Atom -0.021993 0.006206 -0.016926 6 Atom 0.005168 0.003632 0.002257 7 Atom 0.000103 0.001743 -0.011422 8 Atom 0.001124 -0.006962 -0.004659 9 Atom -0.227061 0.089964 -0.339488 10 Atom -0.136522 0.050480 -0.090833 11 Atom -0.017707 -0.012237 0.021332 12 Atom -0.013372 0.022736 -0.011021 13 Atom 0.002276 0.007451 0.005809 14 Atom 0.002762 0.003310 -0.000142 15 Atom -0.002345 0.006983 -0.004711 16 Atom -0.169037 0.224118 -0.085016 17 Atom -1.200657 0.694919 -0.725397 18 Atom 0.002471 0.001538 0.001321 19 Atom 0.080822 -0.018983 -0.041089 20 Atom 0.003566 0.004317 -0.004053 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.434 -0.155 -0.145 0.4759 0.1350 0.8691 1 C(13) Bbb -0.0017 -0.229 -0.082 -0.076 -0.1996 0.9789 -0.0427 Bcc 0.0049 0.663 0.236 0.221 0.8565 0.1531 -0.4928 Baa -0.0023 -1.236 -0.441 -0.412 0.1552 0.4338 0.8875 2 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 -0.5374 0.7909 -0.2926 Bcc 0.0038 2.015 0.719 0.672 0.8289 0.4316 -0.3559 Baa -0.0023 -1.205 -0.430 -0.402 0.2019 0.2637 0.9432 3 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.2376 0.9475 -0.2140 Bcc 0.0041 2.176 0.777 0.726 0.9501 0.1809 -0.2540 Baa -0.0026 -1.397 -0.499 -0.466 0.4938 0.5535 0.6706 4 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.4617 0.8204 -0.3372 Bcc 0.0043 2.317 0.827 0.773 0.7369 0.1431 -0.6607 Baa -0.0287 -3.852 -1.375 -1.285 0.0951 0.4159 0.9044 5 C(13) Bbb -0.0090 -1.207 -0.431 -0.403 0.7833 0.5294 -0.3258 Bcc 0.0377 5.059 1.805 1.688 -0.6143 0.7394 -0.2754 Baa -0.0058 -3.085 -1.101 -1.029 -0.2990 -0.0975 0.9493 6 H(1) Bbb -0.0033 -1.744 -0.622 -0.582 -0.5452 0.8339 -0.0861 Bcc 0.0091 4.829 1.723 1.611 0.7832 0.5433 0.3025 Baa -0.0151 -2.029 -0.724 -0.677 -0.0528 0.8958 0.4412 7 C(13) Bbb 0.0011 0.143 0.051 0.048 0.9916 0.0991 -0.0827 Bcc 0.0140 1.885 0.673 0.629 0.1178 -0.4332 0.8936 Baa -0.0071 -3.782 -1.350 -1.262 0.6831 0.4576 0.5692 8 H(1) Bbb -0.0037 -1.986 -0.709 -0.662 -0.5564 0.8309 -0.0003 Bcc 0.0108 5.768 2.058 1.924 -0.4731 -0.3165 0.8222 Baa -0.3465 -46.491 -16.589 -15.508 0.7852 0.4048 0.4686 9 C(13) Bbb -0.3409 -45.751 -16.325 -15.261 -0.5691 0.1735 0.8038 Bcc 0.6874 92.241 32.914 30.768 -0.2440 0.8978 -0.3666 Baa -0.1194 -63.729 -22.740 -21.258 0.3464 0.5364 0.7695 10 H(1) Bbb -0.1044 -55.729 -19.886 -18.589 0.7860 0.2817 -0.5503 Bcc 0.2239 119.459 42.626 39.847 -0.5120 0.7955 -0.3241 Baa -0.0430 -22.951 -8.189 -7.656 0.9533 0.2921 0.0771 11 H(1) Bbb -0.0034 -1.802 -0.643 -0.601 -0.1873 0.7716 -0.6079 Bcc 0.0464 24.753 8.833 8.257 -0.2371 0.5651 0.7902 Baa -0.0200 -2.679 -0.956 -0.894 -0.6593 -0.0391 0.7509 12 C(13) Bbb -0.0137 -1.836 -0.655 -0.612 0.2766 0.9160 0.2905 Bcc 0.0336 4.515 1.611 1.506 0.6992 -0.3992 0.5931 Baa -0.0076 -4.078 -1.455 -1.360 0.8165 0.2818 -0.5039 13 H(1) Bbb -0.0059 -3.157 -1.127 -1.053 -0.4088 0.8985 -0.1599 Bcc 0.0136 7.235 2.582 2.413 0.4077 0.3365 0.8488 Baa -0.0076 -4.031 -1.438 -1.344 -0.1994 0.2928 0.9351 14 H(1) Bbb -0.0054 -2.900 -1.035 -0.967 -0.0898 0.9448 -0.3150 Bcc 0.0130 6.930 2.473 2.312 0.9758 0.1468 0.1621 Baa -0.0077 -4.100 -1.463 -1.368 -0.5992 0.2660 0.7552 15 H(1) Bbb -0.0018 -0.985 -0.352 -0.329 0.5365 0.8335 0.1321 Bcc 0.0095 5.085 1.815 1.696 0.5943 -0.4843 0.6421 Baa -0.2294 16.599 5.923 5.537 -0.4890 -0.0582 0.8703 16 O(17) Bbb -0.1568 11.349 4.050 3.786 0.3016 0.9249 0.2313 Bcc 0.3862 -27.948 -9.973 -9.322 0.8185 -0.3756 0.4347 Baa -0.9488 68.655 24.498 22.901 0.6748 0.7263 0.1309 17 O(17) Bbb -0.9290 67.224 23.987 22.423 -0.3689 0.1784 0.9122 Bcc 1.8778 -135.879 -48.485 -45.324 -0.6392 0.6638 -0.3883 Baa -0.0025 -1.340 -0.478 -0.447 0.7213 -0.2215 -0.6563 18 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.4202 -0.6133 0.6688 Bcc 0.0040 2.147 0.766 0.716 0.5506 0.7582 0.3493 Baa -0.0812 5.879 2.098 1.961 0.8961 -0.3021 0.3252 19 O(17) Bbb -0.0756 5.473 1.953 1.825 -0.2345 0.3000 0.9247 Bcc 0.1569 -11.352 -4.051 -3.786 0.3769 0.9048 -0.1979 Baa -0.0120 0.868 0.310 0.290 -0.3937 0.2369 0.8882 20 O(17) Bbb 0.0013 -0.095 -0.034 -0.032 0.8818 -0.1756 0.4377 Bcc 0.0107 -0.773 -0.276 -0.258 0.2596 0.9556 -0.1397 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.3202359327,0.100541071,-0.7659227562\H,2.4251211637,1. 1812804042,-0.8508719202\H,3.2269122366,-0.3080691361,-0.3243478606\H, 2.2036946417,-0.3109591697,-1.7688573685\C,1.1157462105,-0.2324185454, 0.0835911446\H,1.260688472,0.0700676095,1.1236391307\C,-0.1868134,0.41 13670554,-0.4497512416\H,-0.2114019151,0.2562911481,-1.5316387783\C,-1 .4248300776,-0.1778031462,0.1776881606\H,-0.8884160865,-1.2837430459,0 .7138905298\H,-1.7344533803,0.353793231,1.0731136939\C,-2.5335557289,- 0.6005189745,-0.7417449745\H,-2.1737311617,-1.2968682325,-1.5003164739 \H,-3.3473113826,-1.0752312368,-0.1965826628\H,-2.9430042563,0.2724033 224,-1.260847251\O,0.9430120303,-1.6374911432,0.0414537164\O,0.0157394 782,-1.987479014,1.0146189224\H,0.7113924657,2.6109090079,1.1091551566 \O,-0.1371167411,1.8360554526,-0.3667837872\O,-0.1628395015,2.22273034 21,1.0072866195\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.817006\S2= 0.758471\S2-1=0.\S2A=0.75004\RMSD=8.145e-09\RMSF=9.533e-06\Dipole=0.18 82366,0.7722598,-0.2906931\Quadrupole=4.7046169,-5.3603102,0.6556933,4 .7379541,0.9696844,2.9186585\PG=C01 [X(C5H11O4)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 4 days 14 hours 40 minutes 58.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 15:47:55 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts90.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.3202359327,0.100541071,-0.7659227562 H,0,2.4251211637,1.1812804042,-0.8508719202 H,0,3.2269122366,-0.3080691361,-0.3243478606 H,0,2.2036946417,-0.3109591697,-1.7688573685 C,0,1.1157462105,-0.2324185454,0.0835911446 H,0,1.260688472,0.0700676095,1.1236391307 C,0,-0.1868134,0.4113670554,-0.4497512416 H,0,-0.2114019151,0.2562911481,-1.5316387783 C,0,-1.4248300776,-0.1778031462,0.1776881606 H,0,-0.8884160865,-1.2837430459,0.7138905298 H,0,-1.7344533803,0.353793231,1.0731136939 C,0,-2.5335557289,-0.6005189745,-0.7417449745 H,0,-2.1737311617,-1.2968682325,-1.5003164739 H,0,-3.3473113826,-1.0752312368,-0.1965826628 H,0,-2.9430042563,0.2724033224,-1.260847251 O,0,0.9430120303,-1.6374911432,0.0414537164 O,0,0.0157394782,-1.987479014,1.0146189224 H,0,0.7113924657,2.6109090079,1.1091551566 O,0,-0.1371167411,1.8360554526,-0.3667837872 O,0,-0.1628395015,2.2227303421,1.0072866195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5478 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4163 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0932 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5078 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.428 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5011 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1846 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.095 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.389 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4277 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.907 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2432 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8318 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7009 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6893 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4123 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6133 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.6717 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.4033 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9319 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.6087 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.4432 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.5142 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.6481 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4495 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.75 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.5258 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.219 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.6925 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.4906 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.6027 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.2282 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6069 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.0017 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.4522 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6124 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.7914 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.0923 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.4857 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.9967 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.2355 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.252 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 55.6843 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 173.8084 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.0401 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 175.9765 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -65.8995 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.4535 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -63.6102 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 54.5139 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 44.9118 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 165.9508 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -65.5204 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 169.3346 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -69.6264 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 58.9024 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -73.1888 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 47.8502 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 176.379 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.4405 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.5871 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.0998 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) 90.7275 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -131.0622 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -149.5187 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -11.3083 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -36.873 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 101.3374 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -68.4771 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 177.3112 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 59.7467 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 54.6911 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 175.9606 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -64.4414 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -168.2895 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -47.02 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 72.578 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.3124 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 113.9832 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320236 0.100541 -0.765923 2 1 0 2.425121 1.181280 -0.850872 3 1 0 3.226912 -0.308069 -0.324348 4 1 0 2.203695 -0.310959 -1.768857 5 6 0 1.115746 -0.232419 0.083591 6 1 0 1.260688 0.070068 1.123639 7 6 0 -0.186813 0.411367 -0.449751 8 1 0 -0.211402 0.256291 -1.531639 9 6 0 -1.424830 -0.177803 0.177688 10 1 0 -0.888416 -1.283743 0.713891 11 1 0 -1.734453 0.353793 1.073114 12 6 0 -2.533556 -0.600519 -0.741745 13 1 0 -2.173731 -1.296868 -1.500316 14 1 0 -3.347311 -1.075231 -0.196583 15 1 0 -2.943004 0.272403 -1.260847 16 8 0 0.943012 -1.637491 0.041454 17 8 0 0.015739 -1.987479 1.014619 18 1 0 0.711392 2.610909 1.109155 19 8 0 -0.137117 1.836055 -0.366784 20 8 0 -0.162840 2.222730 1.007287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089135 0.000000 3 H 1.088123 1.771513 0.000000 4 H 1.090317 1.765929 1.770195 0.000000 5 C 1.511070 2.141548 2.151548 2.149736 0.000000 6 H 2.166567 2.547428 2.470969 3.066101 1.092797 7 C 2.545952 2.752429 3.490965 2.824239 1.547765 8 H 2.649485 2.875813 3.687554 2.492135 2.146888 9 C 3.872131 4.210364 4.680568 4.119825 2.542905 10 H 3.794936 4.416373 4.354975 4.083074 2.349304 11 H 4.459450 4.657093 5.196740 4.901806 3.073506 12 C 4.904219 5.270218 5.782970 4.855960 3.759532 13 H 4.763174 5.264261 5.614942 4.495107 3.802956 14 H 5.816157 6.232248 6.620066 5.819779 4.550573 15 H 5.289252 5.459937 6.267523 5.204507 4.305324 16 O 2.359949 3.307320 2.667841 2.574147 1.416277 17 O 3.583415 4.396159 3.863273 3.917347 2.270917 18 H 3.522250 2.970254 4.111351 4.364314 3.049557 19 O 3.034782 2.688519 3.989456 3.472014 2.459896 20 O 3.716668 3.351852 4.434931 4.441513 2.918176 6 7 8 9 10 6 H 0.000000 7 C 2.165018 0.000000 8 H 3.041748 1.093222 0.000000 9 C 2.858019 1.507809 2.140711 0.000000 10 H 2.572809 2.172489 2.805790 1.341028 0.000000 11 H 3.008975 2.172009 3.018928 1.086392 1.877857 12 C 4.280845 2.572231 2.598164 1.501106 2.300468 13 H 4.533089 2.823048 2.502803 2.151478 2.560258 14 H 4.928322 3.501830 3.659133 2.154389 2.630324 15 H 4.837122 2.876417 2.745039 2.139374 3.246924 16 O 2.046412 2.390734 2.719136 2.784946 1.982785 17 O 2.407339 2.817778 3.401401 2.459801 1.184559 18 H 2.599579 2.841645 3.656442 3.634280 4.228940 19 O 2.700728 1.427967 1.964195 2.451588 3.386067 20 O 2.583394 2.324773 3.211757 2.836091 3.592756 11 12 13 14 15 11 H 0.000000 12 C 2.200679 0.000000 13 H 3.088720 1.090783 0.000000 14 H 2.501110 1.088463 1.768088 0.000000 15 H 2.629561 1.095038 1.764012 1.764155 0.000000 16 O 3.492615 3.711500 3.493876 4.333552 4.521593 17 O 2.923722 3.392253 3.405235 3.689081 4.363368 18 H 3.328368 4.926336 5.513983 5.636103 4.943697 19 O 2.611875 3.438082 3.904857 4.337039 3.334271 20 O 2.442791 4.080459 4.766480 4.739906 4.083812 16 17 18 19 20 16 O 0.000000 17 O 1.389020 0.000000 18 H 4.386632 4.651671 0.000000 19 O 3.660446 4.068299 1.870498 0.000000 20 O 4.130018 4.214001 0.961947 1.427672 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 6 0 2.316205 -0.209841 -0.773031 2 1 0 2.557404 0.848692 -0.859892 3 1 0 3.164992 -0.729976 -0.333676 4 1 0 2.144999 -0.604243 -1.774993 5 6 0 1.081934 -0.386009 0.080710 6 1 0 1.267568 -0.103309 1.119857 7 6 0 -0.129911 0.417642 -0.449527 8 1 0 -0.177558 0.265805 -1.531104 9 6 0 -1.430746 -0.008627 0.182621 10 1 0 -1.037586 -1.173238 0.718777 11 1 0 -1.667320 0.558980 1.078222 12 6 0 -2.587228 -0.287878 -0.732741 13 1 0 -2.321365 -1.025140 -1.491404 14 1 0 -3.452961 -0.654663 -0.184357 15 1 0 -2.884032 0.629478 -1.251850 16 8 0 0.731775 -1.757747 0.041172 17 8 0 -0.229292 -1.985930 1.017727 18 1 0 1.045821 2.486742 1.103349 19 8 0 0.100839 1.824528 -0.368807 20 8 0 0.128993 2.212793 1.004768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6209975 1.5413919 0.9944428 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3395848167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3276426312 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: "23-hp-rs-avtz-16ooh-15-2ts90.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 = 0.7585 S= 0.5042 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) = -497.817005981 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.99676309D+02 **** Warning!!: The largest beta MO coefficient is 0.11089153D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.37D+01 2.95D+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= 9.76D+00 4.05D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.09D-01 1.25D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-02 1.29D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-04 9.82D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-06 9.34D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-08 1.03D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-10 9.01D-07. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.16D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.56D-15 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 89.01 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 -- -19.33008 -19.32405 -19.32374 -19.31113 -10.35814 Alpha occ. eigenvalues -- -10.35323 -10.31398 -10.29136 -10.29045 -1.25362 Alpha occ. eigenvalues -- -1.24861 -1.03747 -0.99883 -0.90794 -0.85548 Alpha occ. eigenvalues -- -0.79664 -0.71614 -0.70984 -0.64381 -0.62333 Alpha occ. eigenvalues -- -0.59951 -0.58100 -0.56572 -0.53990 -0.53440 Alpha occ. eigenvalues -- -0.51107 -0.49582 -0.49005 -0.48595 -0.45920 Alpha occ. eigenvalues -- -0.45475 -0.45277 -0.42463 -0.40898 -0.36957 Alpha occ. eigenvalues -- -0.35145 -0.30946 Alpha virt. eigenvalues -- 0.02667 0.03373 0.03634 0.04404 0.05283 Alpha virt. eigenvalues -- 0.05409 0.05623 0.06315 0.07367 0.07585 Alpha virt. eigenvalues -- 0.07999 0.08960 0.10078 0.10649 0.11128 Alpha virt. eigenvalues -- 0.11401 0.11735 0.11934 0.12649 0.13122 Alpha virt. eigenvalues -- 0.13546 0.14093 0.14400 0.14879 0.15194 Alpha virt. eigenvalues -- 0.15678 0.15803 0.16283 0.17182 0.17789 Alpha virt. eigenvalues -- 0.18115 0.18906 0.19362 0.20151 0.20919 Alpha virt. eigenvalues -- 0.21184 0.21556 0.21869 0.22819 0.23384 Alpha virt. eigenvalues -- 0.23623 0.24100 0.24897 0.25133 0.25218 Alpha virt. eigenvalues -- 0.26051 0.26387 0.26828 0.27870 0.28031 Alpha virt. eigenvalues -- 0.28479 0.28613 0.29544 0.29626 0.30676 Alpha virt. eigenvalues -- 0.31073 0.31963 0.32318 0.32856 0.33178 Alpha virt. eigenvalues -- 0.33614 0.33851 0.34618 0.35372 0.36172 Alpha virt. eigenvalues -- 0.36345 0.36700 0.37136 0.37682 0.38087 Alpha virt. eigenvalues -- 0.38500 0.38965 0.39310 0.39914 0.40586 Alpha virt. eigenvalues -- 0.40859 0.41287 0.41478 0.42008 0.42239 Alpha virt. eigenvalues -- 0.42677 0.43043 0.44149 0.44568 0.44864 Alpha virt. eigenvalues -- 0.45254 0.45662 0.45803 0.46740 0.47323 Alpha virt. eigenvalues -- 0.48224 0.48790 0.49234 0.49735 0.49989 Alpha virt. eigenvalues -- 0.51368 0.51481 0.51730 0.52895 0.53243 Alpha virt. eigenvalues -- 0.53328 0.53583 0.54002 0.54510 0.54982 Alpha virt. eigenvalues -- 0.55972 0.56441 0.58051 0.58190 0.58809 Alpha virt. eigenvalues -- 0.59117 0.59859 0.59988 0.60990 0.61262 Alpha virt. eigenvalues -- 0.61813 0.62479 0.63465 0.63840 0.65442 Alpha virt. eigenvalues -- 0.65893 0.66546 0.67198 0.68532 0.68807 Alpha virt. eigenvalues -- 0.69326 0.71116 0.72172 0.73003 0.73773 Alpha virt. eigenvalues -- 0.74065 0.75001 0.75675 0.76011 0.77617 Alpha virt. eigenvalues -- 0.77799 0.77884 0.79063 0.79733 0.80544 Alpha virt. eigenvalues -- 0.81059 0.81209 0.81855 0.82570 0.83294 Alpha virt. eigenvalues -- 0.83665 0.84375 0.85063 0.85591 0.86556 Alpha virt. eigenvalues -- 0.86978 0.87540 0.88088 0.88897 0.89255 Alpha virt. eigenvalues -- 0.89833 0.90197 0.91322 0.91836 0.92630 Alpha virt. eigenvalues -- 0.93017 0.93366 0.94206 0.94896 0.95950 Alpha virt. eigenvalues -- 0.96361 0.97102 0.97559 0.98000 0.99409 Alpha virt. eigenvalues -- 0.99522 1.00256 1.01103 1.01547 1.01880 Alpha virt. eigenvalues -- 1.02777 1.02991 1.03788 1.04273 1.05219 Alpha virt. eigenvalues -- 1.05886 1.06707 1.07271 1.08340 1.09150 Alpha virt. eigenvalues -- 1.09356 1.10629 1.11175 1.11463 1.12254 Alpha virt. eigenvalues -- 1.12830 1.13215 1.13822 1.14987 1.15147 Alpha virt. eigenvalues -- 1.15893 1.16874 1.17372 1.18472 1.18868 Alpha virt. eigenvalues -- 1.19324 1.20871 1.21362 1.21532 1.22701 Alpha virt. eigenvalues -- 1.23197 1.24733 1.25131 1.26210 1.26881 Alpha virt. eigenvalues -- 1.27202 1.27643 1.29297 1.29895 1.31187 Alpha virt. eigenvalues -- 1.31636 1.31893 1.32187 1.32811 1.33609 Alpha virt. eigenvalues -- 1.34681 1.36461 1.37456 1.38327 1.39082 Alpha virt. eigenvalues -- 1.40001 1.40570 1.42325 1.42887 1.43529 Alpha virt. eigenvalues -- 1.43698 1.44472 1.46176 1.46527 1.47475 Alpha virt. eigenvalues -- 1.47982 1.48482 1.49873 1.50871 1.51263 Alpha virt. eigenvalues -- 1.51881 1.52978 1.53553 1.53948 1.54647 Alpha virt. eigenvalues -- 1.55367 1.56047 1.57029 1.57781 1.58459 Alpha virt. eigenvalues -- 1.58770 1.59052 1.60133 1.60737 1.61949 Alpha virt. eigenvalues -- 1.62779 1.62851 1.64088 1.64409 1.65892 Alpha virt. eigenvalues -- 1.66630 1.67096 1.67673 1.68097 1.68838 Alpha virt. eigenvalues -- 1.69809 1.70472 1.71655 1.72805 1.73009 Alpha virt. eigenvalues -- 1.73598 1.73873 1.74783 1.75348 1.76484 Alpha virt. eigenvalues -- 1.77259 1.78121 1.79135 1.80198 1.80481 Alpha virt. eigenvalues -- 1.81155 1.82639 1.84333 1.85571 1.86531 Alpha virt. eigenvalues -- 1.87073 1.87694 1.88524 1.89169 1.90633 Alpha virt. eigenvalues -- 1.90995 1.91601 1.92506 1.94017 1.94686 Alpha virt. eigenvalues -- 1.95654 1.98002 1.98634 1.99652 2.00979 Alpha virt. eigenvalues -- 2.02310 2.03484 2.04271 2.05850 2.06774 Alpha virt. eigenvalues -- 2.07340 2.07986 2.09842 2.10983 2.11231 Alpha virt. eigenvalues -- 2.12090 2.13355 2.13483 2.13809 2.16119 Alpha virt. eigenvalues -- 2.16448 2.17374 2.19247 2.19736 2.20571 Alpha virt. eigenvalues -- 2.21306 2.22801 2.24689 2.25343 2.26435 Alpha virt. eigenvalues -- 2.28527 2.28942 2.30787 2.31683 2.33099 Alpha virt. eigenvalues -- 2.35389 2.35990 2.37239 2.39018 2.41043 Alpha virt. eigenvalues -- 2.41605 2.42029 2.42878 2.45695 2.47074 Alpha virt. eigenvalues -- 2.48857 2.50045 2.51669 2.52355 2.53430 Alpha virt. eigenvalues -- 2.54142 2.55833 2.57445 2.58437 2.60907 Alpha virt. eigenvalues -- 2.63908 2.65378 2.67311 2.68228 2.70241 Alpha virt. eigenvalues -- 2.71499 2.72961 2.73502 2.76974 2.79382 Alpha virt. eigenvalues -- 2.80682 2.83367 2.83816 2.84886 2.86857 Alpha virt. eigenvalues -- 2.88081 2.90310 2.91300 2.93008 2.96499 Alpha virt. eigenvalues -- 2.97559 2.98729 3.01214 3.01618 3.03534 Alpha virt. eigenvalues -- 3.05170 3.06506 3.10938 3.11238 3.12631 Alpha virt. eigenvalues -- 3.14303 3.15849 3.18656 3.20055 3.20352 Alpha virt. eigenvalues -- 3.23923 3.24319 3.25621 3.27273 3.29736 Alpha virt. eigenvalues -- 3.30614 3.31900 3.33062 3.34157 3.36196 Alpha virt. eigenvalues -- 3.38838 3.40180 3.40694 3.41239 3.42964 Alpha virt. eigenvalues -- 3.43493 3.44414 3.47346 3.47997 3.48725 Alpha virt. eigenvalues -- 3.49630 3.51117 3.51758 3.54214 3.54988 Alpha virt. eigenvalues -- 3.56533 3.57321 3.59822 3.60482 3.61177 Alpha virt. eigenvalues -- 3.62901 3.64814 3.65781 3.67620 3.67965 Alpha virt. eigenvalues -- 3.69585 3.70541 3.71261 3.73476 3.74448 Alpha virt. eigenvalues -- 3.75452 3.76061 3.76820 3.78640 3.80186 Alpha virt. eigenvalues -- 3.81072 3.82920 3.85141 3.86948 3.88347 Alpha virt. eigenvalues -- 3.90202 3.91180 3.91956 3.93919 3.95380 Alpha virt. eigenvalues -- 3.96775 3.97892 3.99273 3.99722 4.01526 Alpha virt. eigenvalues -- 4.03376 4.04248 4.05869 4.06212 4.06864 Alpha virt. eigenvalues -- 4.08943 4.09252 4.11462 4.12488 4.14731 Alpha virt. eigenvalues -- 4.15412 4.16211 4.17061 4.19195 4.19705 Alpha virt. eigenvalues -- 4.20729 4.23453 4.24529 4.26233 4.26771 Alpha virt. eigenvalues -- 4.28102 4.30380 4.30670 4.32159 4.33269 Alpha virt. eigenvalues -- 4.36399 4.38825 4.39270 4.40645 4.41404 Alpha virt. eigenvalues -- 4.43226 4.43398 4.46555 4.48191 4.49810 Alpha virt. eigenvalues -- 4.51003 4.52673 4.54484 4.55803 4.56941 Alpha virt. eigenvalues -- 4.58273 4.59245 4.60503 4.60706 4.63128 Alpha virt. eigenvalues -- 4.64094 4.65370 4.68037 4.69686 4.70315 Alpha virt. eigenvalues -- 4.72393 4.74236 4.74985 4.78883 4.79664 Alpha virt. eigenvalues -- 4.82198 4.83487 4.83895 4.86527 4.87943 Alpha virt. eigenvalues -- 4.90216 4.93904 4.95148 4.96318 4.98404 Alpha virt. eigenvalues -- 5.00011 5.02044 5.02654 5.03622 5.05376 Alpha virt. eigenvalues -- 5.05779 5.06836 5.08741 5.09050 5.11283 Alpha virt. eigenvalues -- 5.12743 5.14855 5.17069 5.17714 5.19076 Alpha virt. eigenvalues -- 5.21451 5.22786 5.25094 5.25939 5.27735 Alpha virt. eigenvalues -- 5.28727 5.30932 5.32225 5.33105 5.34288 Alpha virt. eigenvalues -- 5.37795 5.39467 5.43000 5.44562 5.47180 Alpha virt. eigenvalues -- 5.49077 5.52678 5.55264 5.57954 5.58150 Alpha virt. eigenvalues -- 5.62503 5.64252 5.67781 5.70340 5.73753 Alpha virt. eigenvalues -- 5.75040 5.75958 5.83017 5.84999 5.86447 Alpha virt. eigenvalues -- 5.89422 5.93166 5.94360 5.95336 5.97707 Alpha virt. eigenvalues -- 6.01192 6.04209 6.05458 6.13698 6.18913 Alpha virt. eigenvalues -- 6.22156 6.25348 6.31987 6.33091 6.34830 Alpha virt. eigenvalues -- 6.37513 6.39727 6.45497 6.46837 6.51040 Alpha virt. eigenvalues -- 6.53138 6.55018 6.55218 6.56665 6.59385 Alpha virt. eigenvalues -- 6.62878 6.64762 6.66721 6.69938 6.71639 Alpha virt. eigenvalues -- 6.73656 6.74453 6.80390 6.83014 6.87742 Alpha virt. eigenvalues -- 6.90199 6.91800 6.95347 6.97439 6.99454 Alpha virt. eigenvalues -- 7.02091 7.03321 7.06265 7.09701 7.11171 Alpha virt. eigenvalues -- 7.11897 7.14383 7.16823 7.18777 7.23409 Alpha virt. eigenvalues -- 7.26991 7.34694 7.36217 7.42524 7.48320 Alpha virt. eigenvalues -- 7.56029 7.57155 7.60584 7.73800 7.82077 Alpha virt. eigenvalues -- 7.84519 7.97478 8.06079 8.20706 8.34914 Alpha virt. eigenvalues -- 8.45480 14.35809 14.88859 15.32950 15.77308 Alpha virt. eigenvalues -- 17.29435 17.73775 18.06347 18.68837 18.98420 Beta occ. eigenvalues -- -19.32919 -19.32407 -19.32210 -19.30018 -10.35833 Beta occ. eigenvalues -- -10.35293 -10.30657 -10.29146 -10.29046 -1.25029 Beta occ. eigenvalues -- -1.23783 -1.03542 -0.98132 -0.89536 -0.84974 Beta occ. eigenvalues -- -0.79438 -0.70686 -0.70400 -0.63090 -0.61987 Beta occ. eigenvalues -- -0.59256 -0.57516 -0.55322 -0.53633 -0.52436 Beta occ. eigenvalues -- -0.49962 -0.49379 -0.48565 -0.48072 -0.45526 Beta occ. eigenvalues -- -0.45030 -0.43773 -0.40873 -0.40411 -0.36385 Beta occ. eigenvalues -- -0.33414 Beta virt. eigenvalues -- -0.04806 0.02685 0.03493 0.03672 0.04470 Beta virt. eigenvalues -- 0.05320 0.05491 0.05722 0.06426 0.07436 Beta virt. eigenvalues -- 0.07620 0.08144 0.09048 0.10189 0.10699 Beta virt. eigenvalues -- 0.11249 0.11462 0.11841 0.12030 0.12705 Beta virt. eigenvalues -- 0.13231 0.13820 0.14180 0.14628 0.15035 Beta virt. eigenvalues -- 0.15271 0.15789 0.15835 0.16374 0.17267 Beta virt. eigenvalues -- 0.17976 0.18284 0.19044 0.19437 0.20246 Beta virt. eigenvalues -- 0.21088 0.21332 0.21834 0.21992 0.23070 Beta virt. eigenvalues -- 0.23545 0.23728 0.24304 0.25045 0.25248 Beta virt. eigenvalues -- 0.25334 0.26164 0.26548 0.26952 0.28099 Beta virt. eigenvalues -- 0.28258 0.28725 0.28764 0.29647 0.29828 Beta virt. eigenvalues -- 0.30864 0.31132 0.32055 0.32365 0.33026 Beta virt. eigenvalues -- 0.33317 0.33693 0.33959 0.34751 0.35498 Beta virt. eigenvalues -- 0.36285 0.36536 0.36801 0.37245 0.37939 Beta virt. eigenvalues -- 0.38225 0.38634 0.39046 0.39389 0.40053 Beta virt. eigenvalues -- 0.40881 0.41054 0.41352 0.41712 0.42161 Beta virt. eigenvalues -- 0.42383 0.42975 0.43148 0.44302 0.44705 Beta virt. eigenvalues -- 0.44949 0.45475 0.45744 0.46093 0.46982 Beta virt. eigenvalues -- 0.47405 0.48296 0.48989 0.49375 0.49830 Beta virt. eigenvalues -- 0.50141 0.51492 0.51563 0.51812 0.53098 Beta virt. eigenvalues -- 0.53320 0.53420 0.53677 0.54277 0.54648 Beta virt. eigenvalues -- 0.55173 0.56217 0.56512 0.58219 0.58287 Beta virt. eigenvalues -- 0.58990 0.59268 0.59921 0.60075 0.61032 Beta virt. eigenvalues -- 0.61366 0.62135 0.62572 0.63671 0.63933 Beta virt. eigenvalues -- 0.65574 0.65970 0.66675 0.67281 0.68601 Beta virt. eigenvalues -- 0.68940 0.69390 0.71335 0.72274 0.73082 Beta virt. eigenvalues -- 0.73888 0.74161 0.75091 0.75728 0.76097 Beta virt. eigenvalues -- 0.77751 0.77875 0.77928 0.79169 0.79810 Beta virt. eigenvalues -- 0.80696 0.81153 0.81429 0.81971 0.82640 Beta virt. eigenvalues -- 0.83399 0.83740 0.84467 0.85123 0.85645 Beta virt. eigenvalues -- 0.86626 0.87144 0.87639 0.88190 0.88961 Beta virt. eigenvalues -- 0.89310 0.89928 0.90297 0.91383 0.91925 Beta virt. eigenvalues -- 0.92853 0.93103 0.93422 0.94288 0.94993 Beta virt. eigenvalues -- 0.96143 0.96474 0.97207 0.97655 0.98148 Beta virt. eigenvalues -- 0.99486 0.99679 1.00333 1.01172 1.01606 Beta virt. eigenvalues -- 1.01974 1.02878 1.03063 1.03919 1.04370 Beta virt. eigenvalues -- 1.05263 1.06068 1.06863 1.07395 1.08460 Beta virt. eigenvalues -- 1.09349 1.09481 1.10714 1.11284 1.11518 Beta virt. eigenvalues -- 1.12308 1.12911 1.13271 1.13906 1.15048 Beta virt. eigenvalues -- 1.15238 1.15936 1.16942 1.17483 1.18538 Beta virt. eigenvalues -- 1.18985 1.19429 1.20920 1.21429 1.21603 Beta virt. eigenvalues -- 1.22810 1.23244 1.24805 1.25258 1.26294 Beta virt. eigenvalues -- 1.26980 1.27290 1.27749 1.29359 1.29991 Beta virt. eigenvalues -- 1.31273 1.31702 1.31937 1.32263 1.32874 Beta virt. eigenvalues -- 1.33630 1.34736 1.36522 1.37502 1.38393 Beta virt. eigenvalues -- 1.39178 1.40068 1.40657 1.42398 1.42934 Beta virt. eigenvalues -- 1.43623 1.43785 1.44564 1.46318 1.46654 Beta virt. eigenvalues -- 1.47605 1.48025 1.48562 1.50038 1.50967 Beta virt. eigenvalues -- 1.51396 1.51990 1.53226 1.53640 1.54090 Beta virt. eigenvalues -- 1.54729 1.55457 1.56162 1.57154 1.57939 Beta virt. eigenvalues -- 1.58593 1.58838 1.59189 1.60314 1.60910 Beta virt. eigenvalues -- 1.62019 1.62850 1.63076 1.64206 1.64607 Beta virt. eigenvalues -- 1.66039 1.66934 1.67229 1.67905 1.68200 Beta virt. eigenvalues -- 1.68945 1.69930 1.70565 1.71755 1.73005 Beta virt. eigenvalues -- 1.73345 1.73738 1.74038 1.74958 1.75555 Beta virt. eigenvalues -- 1.76629 1.77337 1.78495 1.79258 1.80438 Beta virt. eigenvalues -- 1.80568 1.81325 1.82734 1.84458 1.85664 Beta virt. eigenvalues -- 1.86623 1.87300 1.87796 1.88760 1.89267 Beta virt. eigenvalues -- 1.90782 1.91277 1.91831 1.92711 1.94180 Beta virt. eigenvalues -- 1.94891 1.95791 1.98197 1.98833 1.99804 Beta virt. eigenvalues -- 2.01210 2.02501 2.03707 2.04430 2.05963 Beta virt. eigenvalues -- 2.07012 2.07630 2.08120 2.09952 2.11058 Beta virt. eigenvalues -- 2.11421 2.12237 2.13514 2.13607 2.14011 Beta virt. eigenvalues -- 2.16266 2.16589 2.17579 2.19474 2.20068 Beta virt. eigenvalues -- 2.20930 2.21475 2.22999 2.24979 2.25461 Beta virt. eigenvalues -- 2.26612 2.28685 2.29186 2.31163 2.31899 Beta virt. eigenvalues -- 2.33307 2.35667 2.36288 2.37436 2.39238 Beta virt. eigenvalues -- 2.41284 2.41822 2.42410 2.43011 2.45956 Beta virt. eigenvalues -- 2.47322 2.49174 2.50445 2.52109 2.52564 Beta virt. eigenvalues -- 2.53700 2.54393 2.56236 2.57609 2.58705 Beta virt. eigenvalues -- 2.61163 2.64193 2.65614 2.67455 2.68503 Beta virt. eigenvalues -- 2.70414 2.71783 2.73211 2.73709 2.77151 Beta virt. eigenvalues -- 2.79618 2.81035 2.83683 2.84095 2.85322 Beta virt. eigenvalues -- 2.87085 2.88267 2.90562 2.91529 2.93393 Beta virt. eigenvalues -- 2.97305 2.97779 2.99002 3.01454 3.01901 Beta virt. eigenvalues -- 3.03698 3.05347 3.06684 3.11124 3.11523 Beta virt. eigenvalues -- 3.12809 3.14550 3.16128 3.18854 3.20364 Beta virt. eigenvalues -- 3.20587 3.24225 3.24584 3.25897 3.27506 Beta virt. eigenvalues -- 3.29868 3.30828 3.32195 3.33313 3.34404 Beta virt. eigenvalues -- 3.36682 3.39004 3.40524 3.41022 3.41442 Beta virt. eigenvalues -- 3.43336 3.43846 3.44543 3.47541 3.48177 Beta virt. eigenvalues -- 3.49036 3.50095 3.51262 3.52087 3.54647 Beta virt. eigenvalues -- 3.55241 3.56722 3.57808 3.60241 3.60611 Beta virt. eigenvalues -- 3.61548 3.63161 3.65088 3.66139 3.67945 Beta virt. eigenvalues -- 3.68250 3.69794 3.70999 3.71616 3.73735 Beta virt. eigenvalues -- 3.74841 3.75710 3.76279 3.77277 3.78863 Beta virt. eigenvalues -- 3.80507 3.81353 3.83445 3.85455 3.87273 Beta virt. eigenvalues -- 3.88765 3.90367 3.91542 3.92290 3.94211 Beta virt. eigenvalues -- 3.95669 3.97098 3.98055 3.99500 3.99868 Beta virt. eigenvalues -- 4.01659 4.03927 4.04954 4.06059 4.06434 Beta virt. eigenvalues -- 4.07085 4.09045 4.09422 4.11794 4.12705 Beta virt. eigenvalues -- 4.15014 4.15639 4.16500 4.17453 4.19740 Beta virt. eigenvalues -- 4.20218 4.20973 4.23694 4.24733 4.26545 Beta virt. eigenvalues -- 4.26973 4.28214 4.30579 4.31280 4.32415 Beta virt. eigenvalues -- 4.33732 4.36675 4.39367 4.39462 4.40879 Beta virt. eigenvalues -- 4.41641 4.43463 4.43686 4.46705 4.48540 Beta virt. eigenvalues -- 4.50016 4.51354 4.52836 4.54806 4.56076 Beta virt. eigenvalues -- 4.57220 4.58460 4.59540 4.60693 4.60927 Beta virt. eigenvalues -- 4.63311 4.64205 4.65630 4.68154 4.69920 Beta virt. eigenvalues -- 4.70521 4.72504 4.74486 4.75364 4.79178 Beta virt. eigenvalues -- 4.79833 4.82547 4.83679 4.84121 4.86730 Beta virt. eigenvalues -- 4.88185 4.90490 4.94101 4.95401 4.96446 Beta virt. eigenvalues -- 4.98562 5.00334 5.02313 5.02929 5.03783 Beta virt. eigenvalues -- 5.05544 5.06143 5.07131 5.08991 5.09320 Beta virt. eigenvalues -- 5.11445 5.13006 5.15087 5.17204 5.17820 Beta virt. eigenvalues -- 5.19252 5.21575 5.23146 5.25245 5.26192 Beta virt. eigenvalues -- 5.27837 5.28893 5.31224 5.32599 5.33379 Beta virt. eigenvalues -- 5.34524 5.37980 5.39591 5.43182 5.44762 Beta virt. eigenvalues -- 5.47469 5.49441 5.52955 5.55462 5.58200 Beta virt. eigenvalues -- 5.58432 5.62587 5.64535 5.68010 5.70693 Beta virt. eigenvalues -- 5.74326 5.75381 5.76474 5.83754 5.85427 Beta virt. eigenvalues -- 5.86812 5.89632 5.93410 5.94456 5.95677 Beta virt. eigenvalues -- 5.97938 6.01513 6.04384 6.05644 6.14070 Beta virt. eigenvalues -- 6.19040 6.22577 6.25645 6.32438 6.33213 Beta virt. eigenvalues -- 6.35335 6.38273 6.40211 6.45958 6.47537 Beta virt. eigenvalues -- 6.51100 6.53280 6.55171 6.55590 6.56879 Beta virt. eigenvalues -- 6.59722 6.63660 6.65204 6.67339 6.70172 Beta virt. eigenvalues -- 6.73131 6.74089 6.74756 6.80873 6.83233 Beta virt. eigenvalues -- 6.87954 6.91476 6.92496 6.95430 6.97863 Beta virt. eigenvalues -- 6.99770 7.02230 7.04186 7.07707 7.10137 Beta virt. eigenvalues -- 7.11638 7.12499 7.15706 7.17593 7.19282 Beta virt. eigenvalues -- 7.25356 7.27664 7.35059 7.37297 7.43403 Beta virt. eigenvalues -- 7.49348 7.56666 7.57927 7.62216 7.74011 Beta virt. eigenvalues -- 7.82478 7.85762 7.99763 8.07444 8.20770 Beta virt. eigenvalues -- 8.34992 8.45998 14.37203 14.89060 15.33003 Beta virt. eigenvalues -- 15.77441 17.29867 17.73858 18.06403 18.69409 Beta virt. eigenvalues -- 18.98478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.288203 0.386230 0.434353 0.440445 -0.290208 -0.140563 2 H 0.386230 0.345290 -0.008124 0.003470 0.015141 -0.000060 3 H 0.434353 -0.008124 0.375872 -0.001205 -0.050289 -0.010138 4 H 0.440445 0.003470 -0.001205 0.405581 -0.025906 -0.013806 5 C -0.290208 0.015141 -0.050289 -0.025906 5.930125 0.400060 6 H -0.140563 -0.000060 -0.010138 -0.013806 0.400060 0.561206 7 C 0.016191 -0.027954 0.001011 -0.051896 -0.498701 -0.039397 8 H -0.070157 -0.010322 0.004731 -0.031934 -0.140972 0.005455 9 C -0.007066 0.006255 -0.002786 0.013129 0.230773 -0.001019 10 H 0.007173 0.000171 0.001165 0.000613 -0.027787 0.009547 11 H 0.002274 -0.000575 -0.000223 0.001156 -0.031181 -0.018349 12 C -0.004863 -0.000619 -0.001217 0.001287 0.015377 -0.002202 13 H 0.001298 -0.000002 -0.000049 0.000517 0.013850 -0.000021 14 H -0.000262 0.000056 -0.000086 -0.000132 -0.004065 -0.000819 15 H 0.000478 -0.000143 0.000006 0.000197 0.001559 0.000095 16 O 0.088483 -0.003544 0.011562 0.009705 -0.227941 -0.104479 17 O -0.021835 0.001290 -0.001359 -0.003976 -0.073986 0.021862 18 H 0.004789 0.004154 0.000224 0.000376 0.014615 0.000700 19 O 0.006041 0.011929 0.002052 0.001551 0.120568 -0.013284 20 O -0.002337 0.001549 0.001027 0.000207 -0.015231 0.022457 7 8 9 10 11 12 1 C 0.016191 -0.070157 -0.007066 0.007173 0.002274 -0.004863 2 H -0.027954 -0.010322 0.006255 0.000171 -0.000575 -0.000619 3 H 0.001011 0.004731 -0.002786 0.001165 -0.000223 -0.001217 4 H -0.051896 -0.031934 0.013129 0.000613 0.001156 0.001287 5 C -0.498701 -0.140972 0.230773 -0.027787 -0.031181 0.015377 6 H -0.039397 0.005455 -0.001019 0.009547 -0.018349 -0.002202 7 C 6.890915 0.272584 -0.458680 0.068077 -0.134380 -0.063226 8 H 0.272584 0.729305 -0.178620 -0.002604 0.005472 0.000212 9 C -0.458680 -0.178620 6.475769 0.134591 0.360105 -0.045146 10 H 0.068077 -0.002604 0.134591 0.396450 -0.028887 -0.033690 11 H -0.134380 0.005472 0.360105 -0.028887 0.558414 -0.036301 12 C -0.063226 0.000212 -0.045146 -0.033690 -0.036301 5.893382 13 H -0.005802 -0.012880 0.014038 -0.009495 -0.010623 0.352875 14 H 0.004315 0.003263 -0.024185 -0.004409 -0.001653 0.443042 15 H -0.019942 -0.009359 0.001622 -0.001282 -0.001714 0.392623 16 O 0.046849 0.054294 0.024334 -0.004452 0.016276 0.002638 17 O 0.110973 -0.004742 -0.258644 0.052317 -0.024463 0.003187 18 H -0.016824 -0.001580 -0.000809 -0.000594 0.001868 0.001041 19 O -0.495533 0.041073 0.077354 -0.011337 0.033051 0.006168 20 O -0.163726 -0.008600 0.067085 0.002816 -0.011425 0.000362 13 14 15 16 17 18 1 C 0.001298 -0.000262 0.000478 0.088483 -0.021835 0.004789 2 H -0.000002 0.000056 -0.000143 -0.003544 0.001290 0.004154 3 H -0.000049 -0.000086 0.000006 0.011562 -0.001359 0.000224 4 H 0.000517 -0.000132 0.000197 0.009705 -0.003976 0.000376 5 C 0.013850 -0.004065 0.001559 -0.227941 -0.073986 0.014615 6 H -0.000021 -0.000819 0.000095 -0.104479 0.021862 0.000700 7 C -0.005802 0.004315 -0.019942 0.046849 0.110973 -0.016824 8 H -0.012880 0.003263 -0.009359 0.054294 -0.004742 -0.001580 9 C 0.014038 -0.024185 0.001622 0.024334 -0.258644 -0.000809 10 H -0.009495 -0.004409 -0.001282 -0.004452 0.052317 -0.000594 11 H -0.010623 -0.001653 -0.001714 0.016276 -0.024463 0.001868 12 C 0.352875 0.443042 0.392623 0.002638 0.003187 0.001041 13 H 0.370132 -0.005521 0.000020 0.001774 -0.000546 0.000246 14 H -0.005521 0.377702 0.002182 0.002721 -0.001064 -0.000016 15 H 0.000020 0.002182 0.345928 -0.001244 0.001122 -0.000054 16 O 0.001774 0.002721 -0.001244 8.811529 -0.241565 0.001223 17 O -0.000546 -0.001064 0.001122 -0.241565 8.985810 -0.000075 18 H 0.000246 -0.000016 -0.000054 0.001223 -0.000075 0.637081 19 O -0.004770 0.000874 0.003208 -0.000824 0.000057 0.030691 20 O -0.000721 -0.000544 0.001930 0.004453 -0.003024 0.167956 19 20 1 C 0.006041 -0.002337 2 H 0.011929 0.001549 3 H 0.002052 0.001027 4 H 0.001551 0.000207 5 C 0.120568 -0.015231 6 H -0.013284 0.022457 7 C -0.495533 -0.163726 8 H 0.041073 -0.008600 9 C 0.077354 0.067085 10 H -0.011337 0.002816 11 H 0.033051 -0.011425 12 C 0.006168 0.000362 13 H -0.004770 -0.000721 14 H 0.000874 -0.000544 15 H 0.003208 0.001930 16 O -0.000824 0.004453 17 O 0.000057 -0.003024 18 H 0.030691 0.167956 19 O 8.934682 -0.195923 20 O -0.195923 8.431424 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018299 -0.005424 0.006879 0.000648 -0.046177 0.001411 2 H -0.005424 0.002005 -0.001839 -0.000388 0.011991 -0.000732 3 H 0.006879 -0.001839 0.002764 0.000482 -0.016021 0.000877 4 H 0.000648 -0.000388 0.000482 0.000108 -0.006083 0.000567 5 C -0.046177 0.011991 -0.016021 -0.006083 0.161177 -0.014792 6 H 0.001411 -0.000732 0.000877 0.000567 -0.014792 0.003109 7 C 0.033341 -0.006215 0.005567 0.005134 -0.097377 0.020396 8 H -0.000734 -0.000073 0.000097 0.000325 -0.000096 0.000009 9 C -0.016827 0.001299 -0.001496 -0.002600 0.073321 -0.011422 10 H 0.000946 -0.000262 0.000140 -0.000023 -0.012076 -0.000656 11 H -0.001746 0.000128 -0.000114 -0.000162 0.007029 -0.000984 12 C -0.000873 0.000004 0.000010 0.000068 0.003292 0.000218 13 H -0.000298 0.000040 -0.000040 -0.000068 0.000605 -0.000143 14 H 0.000045 0.000007 0.000002 0.000006 0.000414 0.000002 15 H -0.000014 -0.000015 0.000001 0.000019 -0.000529 0.000057 16 O 0.004107 -0.001117 0.003527 0.000268 -0.014704 -0.001895 17 O 0.009835 -0.000327 0.000340 0.001256 -0.021282 0.007695 18 H 0.000382 -0.000026 0.000041 0.000031 -0.001320 0.000077 19 O -0.002428 0.000723 -0.000596 -0.000436 0.010062 -0.003170 20 O -0.000369 -0.000095 0.000102 -0.000009 -0.000795 -0.000068 7 8 9 10 11 12 1 C 0.033341 -0.000734 -0.016827 0.000946 -0.001746 -0.000873 2 H -0.006215 -0.000073 0.001299 -0.000262 0.000128 0.000004 3 H 0.005567 0.000097 -0.001496 0.000140 -0.000114 0.000010 4 H 0.005134 0.000325 -0.002600 -0.000023 -0.000162 0.000068 5 C -0.097377 -0.000096 0.073321 -0.012076 0.007029 0.003292 6 H 0.020396 0.000009 -0.011422 -0.000656 -0.000984 0.000218 7 C 0.120527 -0.004448 -0.117978 0.022760 -0.020778 -0.003864 8 H -0.004448 0.000045 0.009776 0.000216 -0.000323 -0.000591 9 C -0.117978 0.009776 0.764921 -0.026788 0.039459 -0.004114 10 H 0.022760 0.000216 -0.026788 -0.093073 -0.005090 -0.001217 11 H -0.020778 -0.000323 0.039459 -0.005090 -0.022412 0.009014 12 C -0.003864 -0.000591 -0.004114 -0.001217 0.009014 -0.000406 13 H 0.000243 -0.000268 0.002623 0.000698 0.000165 0.000256 14 H 0.000149 -0.000048 -0.000515 0.002712 -0.001620 -0.000182 15 H 0.001816 0.000166 -0.006576 -0.000761 0.001129 0.012313 16 O -0.016204 0.001584 0.038426 -0.002459 0.001580 -0.001189 17 O 0.052840 -0.000528 -0.157423 -0.015762 -0.008652 -0.002932 18 H 0.000768 0.000019 -0.000029 0.000161 -0.000170 -0.000091 19 O -0.028210 0.002147 0.002943 -0.003881 0.003745 0.001450 20 O 0.003031 0.000142 -0.002189 0.000181 0.000276 -0.000328 13 14 15 16 17 18 1 C -0.000298 0.000045 -0.000014 0.004107 0.009835 0.000382 2 H 0.000040 0.000007 -0.000015 -0.001117 -0.000327 -0.000026 3 H -0.000040 0.000002 0.000001 0.003527 0.000340 0.000041 4 H -0.000068 0.000006 0.000019 0.000268 0.001256 0.000031 5 C 0.000605 0.000414 -0.000529 -0.014704 -0.021282 -0.001320 6 H -0.000143 0.000002 0.000057 -0.001895 0.007695 0.000077 7 C 0.000243 0.000149 0.001816 -0.016204 0.052840 0.000768 8 H -0.000268 -0.000048 0.000166 0.001584 -0.000528 0.000019 9 C 0.002623 -0.000515 -0.006576 0.038426 -0.157423 -0.000029 10 H 0.000698 0.002712 -0.000761 -0.002459 -0.015762 0.000161 11 H 0.000165 -0.001620 0.001129 0.001580 -0.008652 -0.000170 12 C 0.000256 -0.000182 0.012313 -0.001189 -0.002932 -0.000091 13 H 0.003622 0.000573 0.000751 -0.000381 -0.000380 -0.000010 14 H 0.000573 0.002200 -0.000425 -0.000136 0.000066 0.000000 15 H 0.000751 -0.000425 0.013243 -0.000349 0.001292 0.000001 16 O -0.000381 -0.000136 -0.000349 0.081969 -0.040314 0.000023 17 O -0.000380 0.000066 0.001292 -0.040314 0.584008 0.000157 18 H -0.000010 0.000000 0.000001 0.000023 0.000157 -0.000445 19 O 0.000209 0.000039 -0.000318 0.002118 -0.004544 0.000225 20 O -0.000021 0.000014 -0.000004 -0.000222 0.000922 0.000274 19 20 1 C -0.002428 -0.000369 2 H 0.000723 -0.000095 3 H -0.000596 0.000102 4 H -0.000436 -0.000009 5 C 0.010062 -0.000795 6 H -0.003170 -0.000068 7 C -0.028210 0.003031 8 H 0.002147 0.000142 9 C 0.002943 -0.002189 10 H -0.003881 0.000181 11 H 0.003745 0.000276 12 C 0.001450 -0.000328 13 H 0.000209 -0.000021 14 H 0.000039 0.000014 15 H -0.000318 -0.000004 16 O 0.002118 -0.000222 17 O -0.004544 0.000922 18 H 0.000225 0.000274 19 O 0.047686 0.000313 20 O 0.000313 -0.002015 Mulliken charges and spin densities: 1 2 1 C -1.138667 0.001001 2 H 0.275806 -0.000317 3 H 0.243473 0.000721 4 H 0.250622 -0.000855 5 C 0.644198 0.036638 6 H 0.322757 0.000554 7 C 0.565145 -0.028502 8 H 0.355380 0.007415 9 C -0.428100 0.584810 10 H 0.451616 -0.134234 11 H 0.321156 0.000474 12 C -0.924930 0.010837 13 H 0.295680 0.008174 14 H 0.208600 0.003303 15 H 0.282770 0.021795 16 O -0.491791 0.054632 17 O -0.541339 0.406267 18 H 0.154988 0.000068 19 O -0.547630 0.028079 20 O -0.299734 -0.000860 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.368766 0.000549 5 C 0.966955 0.037192 7 C 0.920524 -0.021087 9 C -0.106944 0.585284 12 C -0.137879 0.044109 16 O -0.491791 0.054632 17 O -0.089723 0.272032 19 O -0.547630 0.028079 20 O -0.144747 -0.000791 APT charges: 1 1 C 0.028406 2 H 0.010841 3 H 0.001018 4 H 0.005892 5 C 0.385890 6 H -0.033729 7 C 0.201501 8 H -0.014183 9 C 0.316396 10 H -0.215738 11 H -0.009203 12 C -0.028486 13 H 0.006094 14 H 0.001407 15 H -0.014845 16 O -0.399073 17 O 0.062778 18 H 0.249936 19 O -0.264836 20 O -0.290066 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046158 5 C 0.352160 7 C 0.187318 9 C 0.307193 12 C -0.035830 16 O -0.399073 17 O -0.152960 19 O -0.264836 20 O -0.040130 Electronic spatial extent (au): = 1288.2867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7218 Y= 1.8853 Z= -0.7432 Tot= 2.1512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4070 YY= -63.7261 ZZ= -54.2729 XY= 4.4729 XZ= 1.7658 YZ= 3.7234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7283 YY= -8.5907 ZZ= 0.8624 XY= 4.4729 XZ= 1.7658 YZ= 3.7234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2974 YYY= 17.6492 ZZZ= 2.9467 XYY= 10.3915 XXY= 4.6986 XXZ= 5.2861 XZZ= 2.8405 YZZ= 4.0122 YYZ= 3.0199 XYZ= 4.8403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.2421 YYYY= -643.1179 ZZZZ= -225.8819 XXXY= 5.2815 XXXZ= 0.7622 YYYX= 31.6659 YYYZ= 22.6339 ZZZX= 1.7923 ZZZY= 8.6288 XXYY= -215.7922 XXZZ= -162.1179 YYZZ= -141.1366 XXYZ= 4.0328 YYXZ= 15.4849 ZZXY= 4.6581 N-N= 5.133276426312D+02 E-N=-2.193632521791D+03 KE= 4.949820863508D+02 Exact polarizability: 101.781 -5.239 88.079 2.528 -1.691 77.171 Approx polarizability: 95.625 -4.707 94.865 -0.182 -1.964 91.217 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00057 -0.64452 -0.22998 -0.21499 2 H(1) -0.00013 -0.56640 -0.20211 -0.18893 3 H(1) 0.00026 1.17906 0.42072 0.39329 4 H(1) -0.00004 -0.17671 -0.06305 -0.05894 5 C(13) -0.00205 -2.30228 -0.82151 -0.76796 6 H(1) 0.00118 5.27031 1.88058 1.75798 7 C(13) 0.01182 13.28791 4.74146 4.43237 8 H(1) 0.00093 4.16302 1.48547 1.38863 9 C(13) 0.07819 87.90339 31.36612 29.32142 10 H(1) -0.02347 -104.89062 -37.42758 -34.98774 11 H(1) -0.00517 -23.10275 -8.24364 -7.70625 12 C(13) -0.00571 -6.41674 -2.28965 -2.14040 13 H(1) 0.00430 19.22676 6.86059 6.41336 14 H(1) 0.00153 6.84105 2.44106 2.28193 15 H(1) 0.01828 81.71724 29.15874 27.25794 16 O(17) 0.02325 -14.09700 -5.03016 -4.70225 17 O(17) 0.03712 -22.50336 -8.02976 -7.50631 18 H(1) -0.00003 -0.13403 -0.04783 -0.04471 19 O(17) 0.00585 -3.54814 -1.26606 -1.18353 20 O(17) 0.00261 -1.58368 -0.56510 -0.52826 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002823 -0.001577 -0.001246 2 Atom 0.002118 -0.000646 -0.001472 3 Atom 0.003488 -0.001658 -0.001829 4 Atom 0.001352 -0.001873 0.000522 5 Atom 0.008451 0.013126 -0.021577 6 Atom 0.004062 0.000344 -0.004406 7 Atom 0.001204 -0.009485 0.008281 8 Atom -0.002040 -0.002971 0.005012 9 Atom -0.283096 0.487058 -0.203962 10 Atom -0.020176 0.099025 -0.078849 11 Atom -0.036599 0.009132 0.027467 12 Atom 0.006724 -0.006147 -0.000577 13 Atom -0.003829 -0.003849 0.007678 14 Atom 0.012023 -0.005219 -0.006804 15 Atom 0.000076 0.000409 -0.000485 16 Atom 0.189612 -0.080460 -0.109152 17 Atom 0.208737 0.297401 -0.506138 18 Atom -0.000354 0.001621 -0.001268 19 Atom -0.047104 0.114218 -0.067114 20 Atom -0.000115 0.009125 -0.009009 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000773 -0.003437 -0.000681 2 Atom 0.001816 -0.001663 -0.001134 3 Atom 0.000991 -0.001507 -0.000380 4 Atom 0.000395 -0.003249 -0.000906 5 Atom -0.021992 0.006206 -0.016925 6 Atom 0.005168 0.003632 0.002257 7 Atom 0.000103 0.001743 -0.011422 8 Atom 0.001124 -0.006962 -0.004659 9 Atom -0.227061 0.089964 -0.339488 10 Atom -0.136522 0.050480 -0.090833 11 Atom -0.017707 -0.012237 0.021332 12 Atom -0.013372 0.022736 -0.011021 13 Atom 0.002276 0.007451 0.005809 14 Atom 0.002762 0.003310 -0.000142 15 Atom -0.002345 0.006983 -0.004711 16 Atom -0.169036 0.224119 -0.085016 17 Atom -1.200654 0.694923 -0.725398 18 Atom 0.002471 0.001538 0.001321 19 Atom 0.080823 -0.018984 -0.041089 20 Atom 0.003566 0.004317 -0.004052 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.434 -0.155 -0.145 0.4759 0.1350 0.8691 1 C(13) Bbb -0.0017 -0.229 -0.082 -0.076 -0.1996 0.9789 -0.0427 Bcc 0.0049 0.663 0.236 0.221 0.8565 0.1531 -0.4928 Baa -0.0023 -1.236 -0.441 -0.412 0.1552 0.4338 0.8875 2 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 -0.5374 0.7909 -0.2926 Bcc 0.0038 2.015 0.719 0.672 0.8289 0.4316 -0.3559 Baa -0.0023 -1.205 -0.430 -0.402 0.2019 0.2637 0.9432 3 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.2376 0.9475 -0.2140 Bcc 0.0041 2.176 0.777 0.726 0.9501 0.1809 -0.2540 Baa -0.0026 -1.397 -0.499 -0.466 0.4938 0.5535 0.6706 4 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.4617 0.8204 -0.3372 Bcc 0.0043 2.317 0.827 0.773 0.7369 0.1431 -0.6607 Baa -0.0287 -3.852 -1.375 -1.285 0.0951 0.4159 0.9044 5 C(13) Bbb -0.0090 -1.207 -0.431 -0.403 0.7833 0.5294 -0.3258 Bcc 0.0377 5.059 1.805 1.688 -0.6143 0.7394 -0.2754 Baa -0.0058 -3.085 -1.101 -1.029 -0.2990 -0.0975 0.9493 6 H(1) Bbb -0.0033 -1.744 -0.622 -0.582 -0.5452 0.8339 -0.0861 Bcc 0.0091 4.829 1.723 1.611 0.7832 0.5433 0.3025 Baa -0.0151 -2.029 -0.724 -0.677 -0.0528 0.8958 0.4412 7 C(13) Bbb 0.0011 0.143 0.051 0.048 0.9916 0.0991 -0.0827 Bcc 0.0140 1.885 0.673 0.629 0.1178 -0.4332 0.8936 Baa -0.0071 -3.782 -1.350 -1.262 0.6831 0.4576 0.5692 8 H(1) Bbb -0.0037 -1.986 -0.709 -0.662 -0.5564 0.8309 -0.0003 Bcc 0.0108 5.768 2.058 1.924 -0.4731 -0.3165 0.8222 Baa -0.3465 -46.491 -16.589 -15.508 0.7852 0.4048 0.4686 9 C(13) Bbb -0.3409 -45.751 -16.325 -15.261 -0.5691 0.1735 0.8037 Bcc 0.6874 92.241 32.914 30.768 -0.2440 0.8978 -0.3666 Baa -0.1194 -63.729 -22.740 -21.258 0.3464 0.5364 0.7695 10 H(1) Bbb -0.1044 -55.729 -19.886 -18.589 0.7860 0.2817 -0.5503 Bcc 0.2239 119.459 42.626 39.847 -0.5120 0.7955 -0.3241 Baa -0.0430 -22.951 -8.189 -7.656 0.9533 0.2921 0.0771 11 H(1) Bbb -0.0034 -1.802 -0.643 -0.601 -0.1873 0.7716 -0.6079 Bcc 0.0464 24.753 8.833 8.257 -0.2371 0.5651 0.7902 Baa -0.0200 -2.679 -0.956 -0.894 -0.6593 -0.0391 0.7509 12 C(13) Bbb -0.0137 -1.836 -0.655 -0.612 0.2766 0.9160 0.2905 Bcc 0.0336 4.515 1.611 1.506 0.6992 -0.3992 0.5931 Baa -0.0076 -4.078 -1.455 -1.360 0.8165 0.2818 -0.5039 13 H(1) Bbb -0.0059 -3.157 -1.127 -1.053 -0.4088 0.8985 -0.1599 Bcc 0.0136 7.235 2.582 2.413 0.4077 0.3365 0.8488 Baa -0.0076 -4.031 -1.438 -1.344 -0.1994 0.2928 0.9351 14 H(1) Bbb -0.0054 -2.900 -1.035 -0.967 -0.0898 0.9448 -0.3150 Bcc 0.0130 6.930 2.473 2.312 0.9758 0.1468 0.1621 Baa -0.0077 -4.100 -1.463 -1.368 -0.5992 0.2660 0.7552 15 H(1) Bbb -0.0018 -0.985 -0.352 -0.329 0.5365 0.8335 0.1321 Bcc 0.0095 5.085 1.815 1.696 0.5943 -0.4843 0.6421 Baa -0.2294 16.599 5.923 5.537 -0.4890 -0.0582 0.8703 16 O(17) Bbb -0.1568 11.349 4.050 3.786 0.3016 0.9249 0.2313 Bcc 0.3862 -27.948 -9.973 -9.322 0.8185 -0.3756 0.4347 Baa -0.9488 68.655 24.498 22.901 0.6748 0.7263 0.1309 17 O(17) Bbb -0.9290 67.224 23.987 22.424 -0.3690 0.1783 0.9122 Bcc 1.8778 -135.879 -48.485 -45.324 -0.6392 0.6638 -0.3883 Baa -0.0025 -1.340 -0.478 -0.447 0.7213 -0.2215 -0.6563 18 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.4202 -0.6133 0.6688 Bcc 0.0040 2.147 0.766 0.716 0.5506 0.7582 0.3493 Baa -0.0812 5.879 2.098 1.961 0.8961 -0.3022 0.3251 19 O(17) Bbb -0.0756 5.472 1.953 1.825 -0.2344 0.2999 0.9247 Bcc 0.1569 -11.351 -4.050 -3.786 0.3769 0.9048 -0.1979 Baa -0.0120 0.868 0.310 0.290 -0.3936 0.2368 0.8883 20 O(17) Bbb 0.0013 -0.095 -0.034 -0.032 0.8819 -0.1756 0.4376 Bcc 0.0107 -0.773 -0.276 -0.258 0.2596 0.9556 -0.1397 --------------------------------------------------------------------------------- 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 ----1890.4063 -6.0587 -0.0010 -0.0005 0.0005 2.9992 Low frequencies --- 9.7600 31.3760 110.5434 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.2364161 69.2086036 38.3856671 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 -- -1890.4059 31.2920 110.5422 Red. masses -- 1.1111 3.5867 3.8053 Frc consts -- 2.3394 0.0021 0.0274 IR Inten -- 1088.2487 1.3212 0.4075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.10 0.18 0.00 -0.10 -0.15 2 1 0.00 0.00 0.00 0.03 0.11 0.27 -0.01 -0.11 -0.27 3 1 0.01 0.00 0.00 0.04 0.10 0.22 0.05 -0.05 -0.17 4 1 0.00 0.00 0.00 0.16 0.15 0.14 -0.08 -0.21 -0.09 5 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.07 -0.03 -0.03 6 1 -0.01 0.00 0.00 -0.10 -0.05 0.10 0.15 0.05 -0.06 7 6 -0.01 0.01 0.00 -0.01 -0.07 0.01 0.05 -0.04 -0.01 8 1 0.00 0.01 0.00 -0.01 -0.16 0.02 0.05 -0.02 -0.01 9 6 0.02 -0.06 0.03 0.01 -0.05 0.06 0.04 -0.03 -0.02 10 1 -0.54 0.77 -0.30 -0.01 -0.14 -0.11 0.02 -0.07 -0.08 11 1 -0.02 0.10 -0.07 0.15 -0.15 0.16 0.12 -0.12 0.05 12 6 0.00 0.01 -0.01 -0.10 0.19 0.13 -0.02 0.24 -0.02 13 1 0.00 0.00 0.01 -0.24 0.28 -0.01 -0.14 0.34 -0.16 14 1 0.01 0.00 0.00 -0.08 0.20 0.15 -0.04 0.25 -0.05 15 1 -0.01 -0.01 -0.01 -0.05 0.30 0.29 0.07 0.36 0.15 16 8 -0.02 0.00 0.02 0.07 -0.03 -0.03 0.09 -0.03 0.08 17 8 0.04 -0.02 -0.01 0.00 -0.14 -0.13 0.06 0.03 0.07 18 1 0.00 0.01 0.00 0.00 0.08 -0.20 -0.31 -0.01 0.24 19 8 0.00 0.00 0.00 -0.05 -0.05 -0.11 0.04 -0.04 0.03 20 8 0.00 0.00 0.00 0.00 0.05 -0.14 -0.29 -0.01 0.03 4 5 6 A A A Frequencies -- 139.6115 197.5086 205.8794 Red. masses -- 4.6116 1.1201 1.0654 Frc consts -- 0.0530 0.0257 0.0266 IR Inten -- 6.4980 0.9939 0.5389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.04 -0.02 0.02 -0.02 -0.01 0.00 -0.01 2 1 -0.21 0.12 -0.21 0.02 0.02 0.06 0.31 -0.04 0.44 3 1 0.03 0.29 0.02 -0.02 -0.05 -0.10 -0.14 -0.45 -0.28 4 1 -0.02 -0.09 0.02 -0.07 0.12 -0.05 -0.17 0.49 -0.18 5 6 -0.02 0.05 0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.03 0.16 -0.03 0.03 -0.02 0.01 0.03 -0.01 0.00 7 6 -0.06 -0.05 -0.04 0.00 -0.02 0.03 0.00 -0.01 0.02 8 1 -0.02 -0.03 -0.04 -0.01 -0.03 0.03 -0.01 -0.01 0.02 9 6 -0.07 -0.10 -0.09 0.00 -0.01 0.03 -0.01 -0.02 0.00 10 1 -0.05 -0.12 -0.12 0.00 -0.02 0.03 0.00 -0.02 0.00 11 1 -0.05 -0.18 -0.03 -0.01 0.00 0.02 -0.02 -0.03 0.01 12 6 -0.09 0.13 -0.15 0.03 0.04 -0.03 0.01 0.01 -0.03 13 1 -0.12 0.28 -0.31 -0.10 -0.34 0.29 0.07 0.13 -0.13 14 1 -0.11 0.06 -0.23 -0.18 0.55 -0.03 0.04 -0.13 -0.08 15 1 -0.04 0.26 0.04 0.45 -0.06 -0.44 -0.06 0.06 0.09 16 8 0.10 0.02 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 17 8 0.05 0.06 0.10 0.01 -0.02 0.00 0.02 0.01 0.03 18 1 0.23 -0.07 -0.22 -0.01 0.07 -0.06 -0.01 0.09 -0.06 19 8 -0.15 -0.04 0.01 -0.04 -0.01 0.00 -0.02 -0.01 0.00 20 8 0.24 -0.19 0.05 0.01 0.00 0.00 0.01 0.01 -0.01 7 8 9 A A A Frequencies -- 209.0109 236.8097 273.2976 Red. masses -- 3.0588 1.2297 3.1294 Frc consts -- 0.0787 0.0406 0.1377 IR Inten -- 0.4027 89.5366 30.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.10 0.03 -0.07 0.01 -0.13 0.19 -0.07 2 1 0.25 0.01 0.33 0.05 -0.08 -0.07 -0.29 0.23 0.04 3 1 -0.02 -0.15 0.14 0.02 -0.04 0.07 0.00 0.25 -0.26 4 1 0.23 0.23 0.00 0.05 -0.15 0.04 -0.23 0.30 -0.09 5 6 -0.01 0.02 -0.08 0.02 0.01 0.00 -0.02 -0.01 0.05 6 1 -0.11 0.05 -0.07 0.02 0.02 -0.01 0.00 0.05 0.03 7 6 0.00 0.00 -0.15 0.02 0.02 0.00 0.01 -0.03 0.01 8 1 0.00 0.03 -0.15 0.01 0.01 0.00 0.02 -0.08 0.02 9 6 0.01 0.05 -0.08 0.02 0.01 0.01 -0.02 0.07 -0.01 10 1 0.02 0.10 0.00 0.01 0.01 0.01 -0.02 0.07 -0.03 11 1 0.10 0.13 -0.10 0.02 0.01 0.00 -0.03 0.08 -0.02 12 6 -0.12 -0.01 0.11 0.02 0.00 0.01 -0.02 -0.03 0.01 13 1 -0.32 -0.22 0.25 0.04 0.03 -0.01 0.02 -0.06 0.05 14 1 -0.09 0.22 0.32 0.03 -0.03 0.01 0.02 -0.06 0.05 15 1 -0.08 -0.10 -0.06 0.00 0.01 0.04 -0.09 -0.08 -0.03 16 8 -0.02 0.03 -0.03 -0.02 0.01 -0.02 0.06 -0.03 0.09 17 8 0.03 0.12 0.04 -0.01 0.00 -0.01 -0.09 -0.03 -0.05 18 1 -0.09 -0.14 0.12 -0.24 0.88 -0.32 -0.21 0.57 -0.06 19 8 0.05 -0.01 -0.03 -0.06 0.02 -0.01 0.23 -0.08 -0.03 20 8 -0.05 -0.22 0.03 0.01 -0.05 0.03 -0.02 -0.08 -0.01 10 11 12 A A A Frequencies -- 290.2600 345.7244 418.7397 Red. masses -- 3.7265 4.0771 3.7897 Frc consts -- 0.1850 0.2871 0.3915 IR Inten -- 1.2793 4.9214 8.5034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 -0.05 -0.02 -0.01 -0.03 0.08 0.12 -0.07 2 1 0.28 -0.21 -0.07 0.04 -0.02 -0.09 -0.22 0.20 0.08 3 1 -0.09 -0.38 -0.11 -0.01 -0.06 -0.12 0.27 0.29 -0.24 4 1 -0.17 -0.12 -0.03 -0.17 -0.02 0.00 0.10 0.27 -0.13 5 6 0.03 0.09 0.04 0.04 0.08 0.07 0.13 -0.13 0.00 6 1 0.05 0.24 0.00 0.08 0.10 0.06 0.18 -0.17 0.00 7 6 0.00 0.05 -0.04 0.04 0.01 0.01 0.15 -0.05 -0.02 8 1 0.07 0.10 -0.05 0.00 -0.18 0.04 0.27 0.02 -0.04 9 6 -0.02 0.00 -0.10 0.09 0.12 0.13 0.13 -0.02 -0.13 10 1 -0.03 0.00 -0.22 -0.01 0.15 0.08 -0.09 0.07 -0.10 11 1 0.02 -0.06 -0.05 0.09 0.22 0.06 0.19 0.05 -0.15 12 6 -0.13 -0.08 0.05 0.21 0.03 0.06 0.00 -0.02 0.05 13 1 -0.29 -0.25 0.16 0.42 0.11 0.05 -0.18 -0.06 0.03 14 1 -0.07 0.08 0.25 0.21 -0.13 -0.06 0.12 0.02 0.26 15 1 -0.16 -0.17 -0.09 0.14 0.01 0.07 -0.11 -0.04 0.09 16 8 0.19 0.05 0.17 0.00 0.09 0.06 -0.07 -0.13 0.04 17 8 -0.11 -0.07 -0.16 -0.14 -0.02 -0.09 -0.17 0.06 0.03 18 1 0.07 -0.05 0.03 0.03 -0.54 0.05 0.05 -0.02 -0.08 19 8 -0.02 0.07 0.04 -0.14 0.01 -0.10 -0.17 0.02 0.05 20 8 0.04 0.06 0.04 -0.05 -0.23 -0.05 0.01 0.08 0.03 13 14 15 A A A Frequencies -- 441.3771 472.4988 532.4490 Red. masses -- 5.2295 3.4581 3.2118 Frc consts -- 0.6002 0.4549 0.5365 IR Inten -- 4.1746 4.0768 1.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.04 -0.13 -0.02 0.02 -0.11 -0.04 0.05 2 1 0.17 -0.04 -0.16 -0.07 -0.04 -0.15 -0.17 -0.03 0.00 3 1 0.17 -0.02 -0.08 -0.05 -0.08 -0.20 -0.01 -0.02 -0.11 4 1 0.03 -0.12 0.01 -0.47 -0.08 0.10 -0.27 -0.04 0.08 5 6 0.19 0.00 0.11 0.03 0.09 0.20 0.02 -0.11 0.12 6 1 0.35 -0.16 0.13 0.04 -0.06 0.24 -0.02 -0.25 0.16 7 6 0.02 -0.12 0.24 0.13 0.01 0.02 0.04 0.03 0.01 8 1 0.06 -0.31 0.26 0.35 -0.09 0.03 0.18 -0.04 0.02 9 6 -0.20 0.05 0.07 0.11 -0.14 -0.13 -0.04 0.24 -0.08 10 1 -0.10 0.09 -0.05 -0.02 -0.16 -0.04 0.17 0.23 0.16 11 1 -0.30 0.09 0.01 0.12 -0.25 -0.06 -0.11 0.53 -0.28 12 6 -0.14 -0.03 -0.05 -0.04 -0.02 0.01 -0.06 0.03 -0.03 13 1 -0.04 -0.04 -0.01 -0.32 -0.05 -0.06 -0.02 -0.02 0.03 14 1 -0.14 -0.10 -0.08 0.02 0.11 0.20 0.04 -0.04 0.08 15 1 -0.21 -0.08 -0.08 -0.03 0.03 0.10 -0.25 -0.07 -0.09 16 8 0.01 0.09 -0.10 -0.14 0.16 -0.09 0.08 -0.11 -0.05 17 8 -0.02 0.24 -0.12 0.05 -0.02 0.03 0.16 -0.05 0.01 18 1 0.01 -0.05 -0.05 0.00 -0.07 0.04 0.00 -0.05 -0.03 19 8 0.00 -0.18 0.02 0.04 0.02 -0.03 -0.09 0.06 -0.02 20 8 0.00 -0.01 -0.03 0.00 -0.04 -0.02 -0.01 -0.03 0.00 16 17 18 A A A Frequencies -- 587.6069 644.3894 841.7897 Red. masses -- 4.9264 3.2017 1.3542 Frc consts -- 1.0022 0.7833 0.5654 IR Inten -- 5.2610 5.0338 5.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 -0.12 -0.01 -0.02 0.02 -0.01 -0.01 0.02 2 1 0.18 0.08 -0.08 -0.12 0.01 0.04 -0.04 0.00 0.01 3 1 0.27 0.11 -0.13 0.08 0.06 -0.06 0.01 0.00 -0.02 4 1 0.27 0.10 -0.14 -0.03 0.02 0.01 -0.05 0.00 0.02 5 6 0.14 0.06 0.00 0.04 -0.09 0.05 0.01 -0.01 0.00 6 1 0.30 0.06 -0.03 0.09 -0.25 0.08 -0.01 -0.02 0.01 7 6 0.02 0.09 0.06 -0.02 0.17 0.08 0.00 -0.01 -0.02 8 1 0.00 -0.02 0.08 -0.07 0.05 0.10 0.00 -0.02 -0.02 9 6 -0.12 0.03 0.04 -0.03 -0.08 0.06 -0.02 -0.10 0.04 10 1 0.01 -0.03 0.34 -0.07 -0.12 -0.34 0.12 0.12 0.33 11 1 -0.30 0.21 -0.12 -0.06 -0.62 0.40 -0.23 0.41 -0.33 12 6 -0.14 -0.01 -0.07 -0.03 -0.03 -0.01 0.01 -0.07 0.02 13 1 -0.13 0.01 -0.08 0.01 -0.04 0.02 -0.24 0.12 -0.23 14 1 -0.17 0.00 -0.11 -0.07 -0.02 -0.07 -0.16 0.17 -0.10 15 1 -0.12 0.02 -0.05 0.04 -0.04 -0.06 0.37 0.24 0.34 16 8 -0.12 0.05 0.05 0.04 -0.13 -0.01 0.04 -0.01 -0.01 17 8 -0.02 -0.30 0.13 -0.01 0.11 -0.01 -0.04 0.04 -0.03 18 1 -0.02 -0.05 0.07 -0.04 -0.04 0.08 -0.01 0.01 0.04 19 8 0.04 0.11 -0.07 0.03 0.22 -0.11 0.02 0.06 -0.03 20 8 -0.01 -0.07 -0.03 -0.01 -0.10 -0.04 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 872.1652 903.8702 941.7444 Red. masses -- 2.0132 1.9839 2.5710 Frc consts -- 0.9023 0.9550 1.3434 IR Inten -- 7.7911 10.9071 5.6208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.02 0.07 0.12 -0.01 0.10 -0.06 0.03 2 1 -0.07 0.00 0.22 0.56 -0.04 -0.47 -0.26 0.03 0.00 3 1 -0.22 0.04 0.34 -0.13 -0.22 -0.04 0.44 0.12 -0.43 4 1 0.36 0.03 -0.11 -0.25 -0.22 0.17 -0.23 0.12 0.01 5 6 -0.04 -0.01 -0.09 -0.04 0.12 0.03 0.02 -0.09 0.07 6 1 0.27 -0.01 -0.14 -0.24 -0.09 0.11 -0.20 -0.03 0.10 7 6 0.03 0.10 0.18 -0.04 0.05 0.04 -0.12 0.15 -0.06 8 1 0.01 0.10 0.18 -0.04 0.07 0.04 -0.16 0.43 -0.10 9 6 0.04 0.00 -0.07 0.01 0.00 -0.04 -0.01 0.01 -0.03 10 1 0.03 0.05 0.02 0.00 0.05 -0.05 0.09 0.03 0.03 11 1 -0.28 0.00 -0.15 -0.12 -0.01 -0.07 -0.07 -0.06 -0.01 12 6 0.05 -0.01 -0.02 0.05 0.00 0.00 0.04 -0.01 0.03 13 1 -0.33 -0.06 -0.10 -0.12 -0.02 -0.03 -0.03 0.04 -0.05 14 1 0.20 0.14 0.32 0.12 0.07 0.16 -0.01 0.07 0.01 15 1 -0.06 0.05 0.14 0.00 0.03 0.08 0.15 0.07 0.11 16 8 0.02 0.02 0.02 0.02 -0.15 -0.05 -0.02 0.05 0.03 17 8 0.00 -0.01 0.00 -0.04 0.00 0.05 0.03 0.00 -0.03 18 1 -0.02 -0.02 -0.04 -0.01 0.00 -0.03 -0.02 0.01 -0.10 19 8 -0.01 -0.04 0.04 0.00 -0.03 0.03 0.00 -0.08 0.15 20 8 0.00 -0.04 -0.10 0.00 -0.01 -0.04 0.00 -0.03 -0.14 22 23 24 A A A Frequencies -- 962.1984 1042.6356 1064.6501 Red. masses -- 2.8057 6.1555 1.8239 Frc consts -- 1.5305 3.9426 1.2180 IR Inten -- 15.3541 19.6720 3.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.03 0.02 0.04 -0.06 0.01 -0.04 0.09 2 1 0.05 -0.01 -0.01 0.18 0.00 -0.05 -0.25 0.01 -0.02 3 1 -0.18 -0.06 0.14 -0.11 -0.04 0.11 0.21 0.03 -0.25 4 1 -0.05 -0.06 0.05 0.17 -0.05 -0.05 -0.34 0.06 0.10 5 6 0.01 0.05 -0.06 -0.03 -0.01 0.05 0.02 0.03 -0.09 6 1 0.05 0.03 -0.06 -0.05 0.05 0.03 -0.21 0.13 -0.08 7 6 0.20 0.05 -0.03 -0.09 -0.34 0.01 0.06 -0.06 0.01 8 1 0.27 0.29 -0.07 0.04 -0.29 0.02 -0.31 0.00 0.02 9 6 0.02 -0.02 0.10 -0.06 -0.06 -0.03 0.02 -0.04 0.11 10 1 0.00 0.05 0.09 -0.07 -0.25 0.03 -0.08 -0.05 0.07 11 1 0.28 0.13 0.09 0.07 0.26 -0.20 -0.17 0.07 0.00 12 6 -0.15 -0.02 0.00 0.07 0.06 0.01 0.01 0.04 -0.10 13 1 0.26 0.08 0.03 0.10 -0.06 0.15 -0.23 -0.17 0.02 14 1 -0.39 -0.16 -0.47 0.22 -0.05 0.19 0.27 0.00 0.29 15 1 0.09 -0.03 -0.15 -0.17 -0.07 -0.08 -0.39 -0.09 -0.10 16 8 0.04 -0.03 -0.04 -0.11 -0.02 0.10 0.06 0.02 -0.06 17 8 -0.04 0.00 0.03 0.10 0.04 -0.11 -0.06 -0.01 0.05 18 1 -0.03 0.01 -0.03 -0.10 0.15 0.22 -0.01 0.02 0.05 19 8 -0.02 0.00 0.15 0.04 0.30 0.22 0.00 0.04 0.01 20 8 0.00 -0.04 -0.15 0.01 -0.07 -0.21 0.00 -0.01 -0.02 25 26 27 A A A Frequencies -- 1080.4490 1109.8551 1121.7577 Red. masses -- 4.5254 2.5223 2.2804 Frc consts -- 3.1125 1.8306 1.6906 IR Inten -- 5.9576 5.8436 20.3106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.05 0.02 -0.06 -0.09 0.00 0.06 2 1 -0.10 -0.01 0.18 0.14 -0.01 -0.06 -0.06 -0.01 0.12 3 1 -0.05 0.05 0.13 -0.01 -0.02 0.01 -0.14 0.00 0.16 4 1 0.22 0.02 -0.10 0.16 -0.03 -0.06 -0.09 -0.04 0.08 5 6 0.03 -0.03 0.09 -0.10 -0.10 0.06 0.22 0.09 0.01 6 1 0.32 -0.14 0.06 -0.14 -0.19 0.11 0.58 0.13 -0.07 7 6 -0.14 -0.04 -0.04 -0.12 -0.03 0.08 -0.16 0.02 -0.06 8 1 0.18 -0.08 -0.05 -0.20 -0.15 0.11 -0.26 0.06 -0.06 9 6 -0.11 -0.06 -0.12 0.21 0.02 0.03 0.05 -0.04 -0.01 10 1 -0.27 0.03 -0.29 0.20 0.30 0.29 0.28 0.26 0.39 11 1 0.00 0.10 -0.20 0.59 0.04 0.12 0.19 -0.07 0.05 12 6 0.07 0.06 0.12 -0.10 -0.04 -0.11 -0.01 0.04 -0.03 13 1 0.39 0.05 0.24 -0.19 -0.03 -0.15 -0.01 -0.05 0.04 14 1 0.07 -0.08 0.01 -0.09 -0.02 -0.09 0.07 -0.05 0.04 15 1 0.11 -0.03 -0.05 -0.08 -0.01 -0.06 -0.14 -0.05 -0.10 16 8 0.20 0.10 -0.21 0.06 0.07 -0.03 -0.04 -0.08 -0.01 17 8 -0.16 -0.05 0.20 -0.05 0.01 0.02 -0.01 0.01 -0.02 18 1 -0.02 0.04 0.04 -0.01 0.02 0.01 0.00 0.00 -0.01 19 8 0.02 0.05 0.04 0.01 0.03 0.01 0.01 -0.02 0.02 20 8 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1137.9797 1159.1167 1181.2813 Red. masses -- 1.8482 1.2344 2.2833 Frc consts -- 1.4101 0.9771 1.8772 IR Inten -- 2.1376 6.5395 12.4876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.01 0.02 -0.01 0.05 -0.13 0.00 2 1 0.01 0.00 0.01 0.05 0.00 -0.05 -0.38 0.00 0.17 3 1 -0.08 -0.04 0.06 -0.02 -0.03 -0.02 0.34 0.23 -0.17 4 1 -0.05 -0.04 0.04 0.00 -0.03 0.01 0.03 0.28 -0.15 5 6 0.07 -0.01 -0.01 -0.04 -0.04 -0.01 -0.08 0.22 0.00 6 1 0.08 0.10 -0.04 -0.11 -0.04 0.00 -0.17 0.34 -0.02 7 6 0.01 -0.09 -0.07 0.06 -0.02 -0.02 -0.01 -0.04 0.11 8 1 -0.13 -0.19 -0.04 0.15 -0.04 -0.02 0.11 -0.25 0.14 9 6 -0.01 0.18 0.01 -0.07 -0.03 -0.04 0.02 0.04 -0.09 10 1 -0.06 0.14 -0.27 0.28 0.52 0.53 0.12 0.20 0.05 11 1 -0.09 -0.41 0.36 -0.21 -0.45 0.19 0.15 -0.11 0.04 12 6 0.02 -0.12 -0.03 0.02 0.04 0.02 -0.02 -0.03 0.04 13 1 -0.32 0.06 -0.30 0.09 0.00 0.08 0.10 0.09 -0.03 14 1 -0.10 0.22 0.01 0.06 -0.02 0.05 -0.13 0.00 -0.13 15 1 0.24 0.16 0.30 -0.04 -0.03 -0.05 0.17 0.03 0.02 16 8 0.00 0.02 -0.03 0.02 0.03 0.00 0.00 -0.11 -0.04 17 8 -0.01 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 18 1 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 19 8 -0.01 0.03 0.05 -0.01 0.01 0.01 0.00 0.01 0.00 20 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1186.1222 1288.2463 1320.5496 Red. masses -- 2.4954 1.2910 1.2803 Frc consts -- 2.0685 1.2623 1.3155 IR Inten -- 3.7017 0.1932 3.4092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.13 0.03 0.00 0.05 0.00 0.00 -0.02 2 1 0.01 -0.02 0.23 -0.05 0.01 -0.12 0.01 0.01 0.06 3 1 -0.01 0.18 0.17 0.09 -0.04 -0.14 -0.04 0.00 0.05 4 1 0.49 0.11 -0.26 -0.13 0.03 0.06 0.01 -0.04 0.00 5 6 -0.05 0.08 0.19 -0.06 0.02 -0.07 0.03 -0.02 0.03 6 1 -0.10 0.04 0.21 0.36 -0.24 -0.08 -0.17 0.30 -0.02 7 6 0.03 0.04 -0.16 -0.06 0.02 -0.01 0.01 -0.07 0.07 8 1 0.26 0.02 -0.16 0.69 -0.12 -0.02 0.07 0.75 -0.05 9 6 -0.03 -0.02 0.16 -0.06 0.00 0.04 -0.08 0.01 -0.01 10 1 0.02 -0.04 0.07 -0.01 0.00 0.02 -0.04 0.05 0.06 11 1 -0.14 -0.02 0.13 0.36 0.06 0.12 0.42 0.04 0.11 12 6 0.03 0.01 -0.09 0.03 -0.02 -0.04 0.03 -0.02 -0.02 13 1 -0.27 -0.13 -0.05 -0.11 -0.06 -0.05 -0.01 -0.03 -0.02 14 1 0.18 0.07 0.20 0.09 0.09 0.12 0.07 0.09 0.12 15 1 -0.24 -0.01 0.03 -0.04 0.04 0.11 0.02 0.06 0.13 16 8 0.01 -0.06 -0.04 0.01 0.00 0.02 0.00 0.00 -0.02 17 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 -0.07 0.00 0.01 -0.02 -0.02 0.03 0.18 19 8 0.00 -0.03 0.03 0.01 0.00 0.00 -0.01 0.00 -0.06 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1359.4075 1379.8359 1396.1836 Red. masses -- 1.2196 1.3950 1.1655 Frc consts -- 1.3279 1.5649 1.3385 IR Inten -- 2.5063 7.8604 30.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 0.00 0.04 0.02 0.00 0.00 2 1 0.10 0.00 -0.07 0.15 -0.04 -0.22 -0.06 0.02 0.01 3 1 0.02 -0.06 -0.12 0.17 0.05 -0.21 -0.01 -0.03 0.00 4 1 0.04 -0.08 0.05 0.11 0.10 -0.02 -0.04 -0.02 0.01 5 6 -0.01 -0.10 0.03 -0.15 0.00 0.06 -0.02 0.01 0.00 6 1 0.04 0.83 -0.23 0.73 0.09 -0.12 0.11 -0.11 0.01 7 6 -0.04 0.03 0.01 0.07 -0.03 -0.02 -0.03 -0.02 -0.01 8 1 0.35 -0.15 0.02 -0.43 0.22 -0.04 0.15 0.13 -0.05 9 6 0.04 0.00 0.02 -0.01 0.00 -0.01 0.06 0.02 0.02 10 1 0.03 -0.02 -0.04 -0.03 0.02 0.01 0.01 -0.01 -0.02 11 1 -0.18 -0.01 -0.03 0.01 -0.01 0.00 -0.26 -0.07 -0.02 12 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.03 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.14 0.07 -0.09 14 1 -0.01 -0.04 -0.02 -0.02 0.01 -0.02 -0.10 -0.02 -0.16 15 1 -0.01 -0.03 -0.06 -0.01 0.00 0.01 -0.11 -0.12 -0.15 16 8 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.01 -0.02 -0.02 0.00 -0.01 -0.03 -0.11 0.24 0.81 19 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.03 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.02 37 38 39 A A A Frequencies -- 1408.5382 1418.0482 1422.9477 Red. masses -- 1.2292 1.4338 1.3622 Frc consts -- 1.4368 1.6987 1.6251 IR Inten -- 38.3525 5.9054 16.5702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.02 0.00 0.00 0.13 0.03 -0.08 2 1 0.06 -0.01 -0.01 0.07 -0.02 0.00 -0.47 0.19 0.30 3 1 0.02 0.01 -0.04 0.01 0.02 -0.02 -0.27 -0.27 0.34 4 1 0.06 -0.02 0.00 0.05 -0.02 0.00 -0.47 -0.20 0.13 5 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.07 -0.01 0.04 6 1 -0.03 0.09 -0.01 -0.11 0.15 -0.02 0.21 0.13 -0.04 7 6 0.04 0.07 -0.02 0.05 0.08 0.00 0.03 0.02 -0.01 8 1 -0.20 -0.36 0.05 -0.24 -0.37 0.08 -0.11 -0.07 0.00 9 6 -0.04 -0.02 -0.01 -0.10 -0.03 -0.03 -0.01 -0.01 0.00 10 1 0.03 0.01 -0.01 -0.02 0.02 0.05 0.01 0.01 -0.01 11 1 0.20 0.06 0.02 0.46 0.12 0.03 0.05 0.02 0.00 12 6 -0.05 -0.01 -0.06 0.11 0.00 0.06 0.00 0.00 0.00 13 1 0.30 -0.14 0.20 -0.34 0.07 -0.18 0.00 -0.02 0.02 14 1 0.20 -0.03 0.31 -0.18 0.15 -0.28 0.01 0.00 0.01 15 1 0.26 0.25 0.24 -0.35 -0.22 -0.10 0.00 0.02 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.06 0.15 0.49 -0.02 0.04 0.13 0.01 -0.02 -0.04 19 8 -0.03 -0.03 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 20 8 0.03 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1488.4402 1492.5305 1495.2154 Red. masses -- 1.0432 1.0429 1.0547 Frc consts -- 1.3617 1.3689 1.3893 IR Inten -- 3.4231 6.1824 6.5691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.06 0.00 0.09 0.40 -0.04 0.57 -0.04 0.01 -0.01 3 1 0.04 0.06 -0.01 0.26 0.40 -0.09 -0.02 -0.06 -0.04 4 1 -0.03 -0.07 0.03 -0.23 -0.41 0.17 0.05 -0.03 0.00 5 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 6 1 0.02 0.00 0.00 0.07 -0.03 -0.03 0.00 0.00 0.00 7 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.02 -0.02 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 9 6 -0.03 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.01 10 1 -0.06 -0.02 0.05 -0.01 0.00 0.00 -0.03 -0.02 0.04 11 1 0.09 0.03 0.03 -0.03 -0.01 0.00 -0.05 0.00 -0.02 12 6 -0.03 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.06 -0.01 13 1 -0.11 0.37 -0.39 0.04 -0.04 0.05 0.50 0.33 -0.19 14 1 0.26 -0.18 0.34 -0.05 0.05 -0.04 -0.13 0.62 0.26 15 1 0.39 -0.17 -0.51 -0.07 0.02 0.08 -0.30 -0.14 -0.03 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 -0.01 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 43 44 45 A A A Frequencies -- 1505.4775 1585.5288 3022.7161 Red. masses -- 1.0516 1.0627 1.0441 Frc consts -- 1.4043 1.5740 5.6206 IR Inten -- 8.0446 17.8114 13.8729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.26 -0.10 -0.21 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.40 0.51 0.01 0.01 0.00 0.00 0.00 0.00 4 1 -0.45 0.47 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.07 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 7 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 8 1 0.03 -0.03 0.00 -0.01 0.04 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.75 0.24 -0.58 0.00 0.01 0.00 11 1 -0.01 0.00 0.00 0.01 0.12 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 0.04 13 1 0.04 0.03 -0.02 0.01 0.04 -0.03 0.11 -0.29 -0.27 14 1 -0.01 0.05 0.03 0.02 0.02 0.04 -0.26 -0.12 0.18 15 1 -0.02 -0.01 -0.01 -0.03 -0.03 -0.06 -0.22 0.71 -0.39 16 8 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 18 1 0.00 0.01 0.03 0.00 0.00 -0.01 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 -- 3060.4068 3060.9177 3073.3259 Red. masses -- 1.0410 1.0783 1.0856 Frc consts -- 5.7447 5.9522 6.0414 IR Inten -- 14.1696 1.7956 18.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 0.00 2 1 -0.11 -0.49 0.03 -0.04 -0.19 0.01 -0.01 -0.07 0.01 3 1 -0.36 0.22 -0.20 -0.15 0.09 -0.08 -0.07 0.04 -0.03 4 1 0.11 0.24 0.60 0.02 0.05 0.13 -0.01 -0.01 -0.02 5 6 0.00 0.00 0.02 -0.01 -0.01 -0.06 -0.01 -0.01 -0.05 6 1 -0.04 -0.07 -0.25 0.13 0.19 0.70 0.11 0.15 0.57 7 6 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 -0.01 -0.07 8 1 0.01 0.02 0.13 -0.02 -0.09 -0.58 0.04 0.11 0.78 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 15 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3094.5430 3133.8858 3137.9088 Red. masses -- 1.0914 1.0987 1.1013 Frc consts -- 6.1577 6.3579 6.3890 IR Inten -- 11.5838 12.8259 16.8068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.06 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.60 -0.06 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.15 0.11 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.25 0.66 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.04 -0.06 -0.08 0.19 0.29 0.00 -0.01 -0.01 12 6 0.00 -0.09 -0.01 -0.06 -0.01 0.06 0.00 0.00 0.00 13 1 -0.20 0.52 0.55 0.10 -0.29 -0.28 0.00 0.00 0.00 14 1 0.29 0.10 -0.19 0.65 0.28 -0.42 0.00 0.00 0.00 15 1 -0.13 0.41 -0.24 -0.04 0.10 -0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3150.1573 3154.2254 3840.3334 Red. masses -- 1.1030 1.0875 1.0685 Frc consts -- 6.4490 6.3748 9.2848 IR Inten -- 10.9836 7.8693 40.6459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 -0.55 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.63 -0.38 0.33 0.02 -0.01 0.01 0.00 0.00 0.00 4 1 0.02 0.07 0.13 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.01 0.06 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.04 -0.07 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 -0.02 -0.02 -0.21 0.48 0.77 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 0.15 0.15 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.22 -0.10 0.14 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.28 0.09 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 -0.06 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 1113.352211170.851621814.82657 X -0.25985 0.96563 0.00576 Y 0.96553 0.25972 0.01746 Z -0.01536 -0.01010 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07780 0.07398 0.04773 Rotational constants (GHZ): 1.62100 1.54139 0.99444 1 imaginary frequencies ignored. Zero-point vibrational energy 418884.3 (Joules/Mol) 100.11574 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.02 159.05 200.87 284.17 296.21 (Kelvin) 300.72 340.72 393.21 417.62 497.42 602.47 635.04 679.82 766.07 845.43 927.13 1211.15 1254.85 1300.47 1354.96 1384.39 1500.12 1531.79 1554.52 1596.83 1613.96 1637.30 1667.71 1699.60 1706.56 1853.50 1899.97 1955.88 1985.27 2008.79 2026.57 2040.25 2047.30 2141.53 2147.42 2151.28 2166.04 2281.22 4349.01 4403.24 4403.97 4421.83 4452.35 4508.96 4514.75 4532.37 4538.22 5525.38 Zero-point correction= 0.159545 (Hartree/Particle) Thermal correction to Energy= 0.169933 Thermal correction to Enthalpy= 0.170877 Thermal correction to Gibbs Free Energy= 0.123019 Sum of electronic and zero-point Energies= -497.657461 Sum of electronic and thermal Energies= -497.647073 Sum of electronic and thermal Enthalpies= -497.646129 Sum of electronic and thermal Free Energies= -497.693987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.635 37.549 100.727 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.249 Vibrational 104.857 31.587 29.486 Vibration 1 0.594 1.983 5.746 Vibration 2 0.606 1.941 3.259 Vibration 3 0.615 1.914 2.809 Vibration 4 0.637 1.843 2.156 Vibration 5 0.640 1.832 2.080 Vibration 6 0.642 1.827 2.052 Vibration 7 0.656 1.784 1.827 Vibration 8 0.676 1.723 1.575 Vibration 9 0.686 1.692 1.472 Vibration 10 0.724 1.584 1.186 Vibration 11 0.782 1.430 0.896 Vibration 12 0.801 1.380 0.822 Vibration 13 0.829 1.311 0.731 Vibration 14 0.887 1.178 0.582 Vibration 15 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.260276D-56 -56.584566 -130.290779 Total V=0 0.631970D+17 16.800696 38.685033 Vib (Bot) 0.383089D-70 -70.416700 -162.140445 Vib (Bot) 1 0.661602D+01 0.820597 1.889494 Vib (Bot) 2 0.185258D+01 0.267777 0.616578 Vib (Bot) 3 0.145659D+01 0.163338 0.376100 Vib (Bot) 4 0.101051D+01 0.004540 0.010454 Vib (Bot) 5 0.966301D+00 -0.014888 -0.034280 Vib (Bot) 6 0.950644D+00 -0.021982 -0.050616 Vib (Bot) 7 0.829207D+00 -0.081337 -0.187286 Vib (Bot) 8 0.705952D+00 -0.151225 -0.348208 Vib (Bot) 9 0.658741D+00 -0.181285 -0.417424 Vib (Bot) 10 0.535135D+00 -0.271536 -0.625236 Vib (Bot) 11 0.419732D+00 -0.377028 -0.868139 Vib (Bot) 12 0.391233D+00 -0.407564 -0.938451 Vib (Bot) 13 0.356231D+00 -0.448268 -1.032176 Vib (Bot) 14 0.299679D+00 -0.523343 -1.205043 Vib (Bot) 15 0.257348D+00 -0.589479 -1.357324 Vib (V=0) 0.930169D+03 2.968562 6.835367 Vib (V=0) 1 0.713489D+01 0.853387 1.964996 Vib (V=0) 2 0.241887D+01 0.383612 0.883299 Vib (V=0) 3 0.204002D+01 0.309634 0.712960 Vib (V=0) 4 0.162744D+01 0.211506 0.487010 Vib (V=0) 5 0.158800D+01 0.200850 0.462473 Vib (V=0) 6 0.157412D+01 0.197036 0.453693 Vib (V=0) 7 0.146829D+01 0.166812 0.384098 Vib (V=0) 8 0.136508D+01 0.135159 0.311215 Vib (V=0) 9 0.132701D+01 0.122873 0.282926 Vib (V=0) 10 0.123237D+01 0.090742 0.208941 Vib (V=0) 11 0.115282D+01 0.061762 0.142212 Vib (V=0) 12 0.113487D+01 0.054947 0.126521 Vib (V=0) 13 0.111392D+01 0.046855 0.107887 Vib (V=0) 14 0.108293D+01 0.034600 0.079671 Vib (V=0) 15 0.106234D+01 0.026264 0.060476 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.550594D+06 5.740831 13.218752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000789 0.000001170 0.000000142 2 1 -0.000001158 0.000001276 -0.000001473 3 1 -0.000000053 0.000000655 -0.000000688 4 1 -0.000000227 0.000000371 -0.000000102 5 6 -0.000000265 -0.000004996 0.000001616 6 1 0.000000149 -0.000000711 -0.000000163 7 6 0.000001432 -0.000001113 -0.000003384 8 1 0.000001757 0.000000134 -0.000000189 9 6 -0.000000041 0.000000297 0.000000324 10 1 -0.000008345 0.000009176 -0.000005949 11 1 0.000001276 0.000002610 -0.000000639 12 6 -0.000000445 0.000000336 -0.000000931 13 1 -0.000000433 0.000000553 0.000000941 14 1 -0.000000424 -0.000000221 0.000000439 15 1 -0.000000912 -0.000000670 0.000001208 16 8 -0.000002930 -0.000001617 0.000002930 17 8 0.000014709 -0.000006241 -0.000002441 18 1 0.000002076 0.000000671 0.000003831 19 8 -0.000007123 -0.000021601 -0.000042357 20 8 0.000001745 0.000019922 0.000046885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046885 RMS 0.000009547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053270 RMS 0.000006511 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18438 0.00067 0.00202 0.00289 0.00672 Eigenvalues --- 0.01044 0.01326 0.02626 0.03352 0.03832 Eigenvalues --- 0.04350 0.04484 0.04506 0.05634 0.05745 Eigenvalues --- 0.05782 0.06270 0.06923 0.07077 0.09936 Eigenvalues --- 0.11537 0.12135 0.12525 0.13507 0.14522 Eigenvalues --- 0.14814 0.15042 0.17145 0.18420 0.18882 Eigenvalues --- 0.19526 0.22402 0.24426 0.26417 0.28724 Eigenvalues --- 0.29719 0.30485 0.31476 0.32009 0.32853 Eigenvalues --- 0.33187 0.33997 0.34137 0.34235 0.34511 Eigenvalues --- 0.34706 0.34912 0.35149 0.35257 0.44313 Eigenvalues --- 0.52875 0.54358 0.72992 1.66646 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A18 1 -0.94580 0.17901 0.07676 0.06917 -0.06535 D25 D31 D35 D26 A20 1 0.06431 -0.06036 0.05993 -0.05851 0.05587 Angle between quadratic step and forces= 82.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040619 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R2 2.05626 0.00000 0.00000 0.00000 0.00000 2.05625 R3 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R4 2.85551 0.00000 0.00000 0.00000 0.00000 2.85551 R5 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R6 2.92485 0.00000 0.00000 -0.00001 -0.00001 2.92484 R7 2.67638 0.00000 0.00000 0.00000 0.00000 2.67638 R8 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R9 2.84935 0.00000 0.00000 -0.00003 -0.00003 2.84932 R10 2.69847 0.00000 0.00000 -0.00001 -0.00001 2.69846 R11 2.05298 0.00000 0.00000 0.00001 0.00001 2.05299 R12 2.83668 0.00000 0.00000 -0.00001 -0.00001 2.83667 R13 2.23849 0.00001 0.00000 -0.00006 -0.00006 2.23843 R14 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R15 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R16 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R17 2.62487 -0.00001 0.00000 0.00001 0.00001 2.62488 R18 1.81782 0.00000 0.00000 0.00001 0.00001 1.81782 R19 2.69791 0.00005 0.00000 0.00017 0.00017 2.69808 A1 1.90079 0.00000 0.00000 0.00001 0.00001 1.90080 A2 1.88920 0.00000 0.00000 -0.00001 -0.00001 1.88919 A3 1.91693 0.00000 0.00000 0.00001 0.00001 1.91694 A4 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A5 1.93189 0.00000 0.00000 0.00001 0.00001 1.93191 A6 1.92706 0.00000 0.00000 -0.00002 -0.00002 1.92704 A7 1.94802 0.00000 0.00000 0.00001 0.00001 1.94803 A8 1.96649 0.00000 0.00000 -0.00002 -0.00002 1.96648 A9 1.87454 0.00000 0.00000 0.00001 0.00001 1.87455 A10 1.90122 0.00000 0.00000 0.00003 0.00003 1.90125 A11 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A12 1.87524 0.00000 0.00000 -0.00003 -0.00003 1.87520 A13 1.87648 0.00000 0.00000 -0.00002 -0.00002 1.87646 A14 1.96608 0.00000 0.00000 -0.00002 -0.00002 1.96606 A15 1.94516 0.00000 0.00000 0.00007 0.00007 1.94523 A16 1.91550 0.00000 0.00000 0.00004 0.00004 1.91553 A17 1.77196 0.00000 0.00000 -0.00001 -0.00001 1.77195 A18 1.97604 0.00000 0.00000 -0.00005 -0.00005 1.97599 A19 1.96685 0.00000 0.00000 -0.00004 -0.00004 1.96681 A20 2.05060 0.00000 0.00000 0.00005 0.00005 2.05065 A21 2.01765 0.00000 0.00000 0.00001 0.00001 2.01766 A22 1.94130 0.00000 0.00000 0.00001 0.00001 1.94130 A23 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A24 1.91989 0.00000 0.00000 0.00000 0.00000 1.91989 A25 1.89285 0.00000 0.00000 0.00000 0.00000 1.89285 A26 1.87819 0.00000 0.00000 0.00000 0.00000 1.87820 A27 1.88132 0.00000 0.00000 -0.00001 -0.00001 1.88130 A28 1.88657 -0.00001 0.00000 0.00000 0.00000 1.88657 A29 1.75381 -0.00001 0.00000 0.00003 0.00003 1.75383 A30 1.90235 0.00002 0.00000 0.00003 0.00003 1.90238 A31 1.76689 0.00001 0.00000 -0.00003 -0.00003 1.76687 D1 -1.17377 0.00000 0.00000 -0.00024 -0.00024 -1.17401 D2 0.97187 0.00000 0.00000 -0.00021 -0.00021 0.97167 D3 3.03353 0.00000 0.00000 -0.00026 -0.00026 3.03327 D4 0.92572 0.00000 0.00000 -0.00021 -0.00021 0.92551 D5 3.07137 0.00000 0.00000 -0.00018 -0.00018 3.07119 D6 -1.15016 0.00000 0.00000 -0.00023 -0.00023 -1.15039 D7 3.02733 0.00000 0.00000 -0.00021 -0.00021 3.02712 D8 -1.11021 0.00000 0.00000 -0.00019 -0.00019 -1.11039 D9 0.95145 0.00000 0.00000 -0.00023 -0.00023 0.95121 D10 0.78386 0.00000 0.00000 0.00034 0.00034 0.78420 D11 2.89639 0.00000 0.00000 0.00036 0.00036 2.89674 D12 -1.14355 0.00000 0.00000 0.00033 0.00033 -1.14322 D13 2.95545 0.00000 0.00000 0.00036 0.00036 2.95580 D14 -1.21521 0.00000 0.00000 0.00037 0.00037 -1.21484 D15 1.02804 0.00000 0.00000 0.00035 0.00035 1.02839 D16 -1.27739 0.00000 0.00000 0.00036 0.00036 -1.27703 D17 0.83514 0.00000 0.00000 0.00038 0.00038 0.83552 D18 3.07839 0.00000 0.00000 0.00035 0.00035 3.07875 D19 2.93984 0.00000 0.00000 0.00002 0.00002 2.93986 D20 0.83055 0.00000 0.00000 0.00000 0.00000 0.83055 D21 -1.22347 0.00000 0.00000 -0.00002 -0.00002 -1.22349 D22 1.58349 0.00000 0.00000 -0.00052 -0.00052 1.58297 D23 -2.28747 0.00000 0.00000 -0.00050 -0.00050 -2.28797 D24 -2.60959 0.00000 0.00000 -0.00053 -0.00053 -2.61013 D25 -0.19737 0.00000 0.00000 -0.00051 -0.00051 -0.19788 D26 -0.64356 0.00000 0.00000 -0.00056 -0.00056 -0.64411 D27 1.76867 0.00000 0.00000 -0.00053 -0.00053 1.76814 D28 -1.19515 0.00000 0.00000 0.00028 0.00028 -1.19487 D29 3.09466 0.00000 0.00000 0.00027 0.00027 3.09494 D30 1.04278 0.00000 0.00000 0.00026 0.00026 1.04304 D31 0.95454 0.00000 0.00000 -0.00002 -0.00002 0.95452 D32 3.07109 0.00000 0.00000 -0.00001 -0.00001 3.07108 D33 -1.12471 0.00000 0.00000 -0.00003 -0.00003 -1.12474 D34 -2.93721 0.00000 0.00000 -0.00002 -0.00002 -2.93723 D35 -0.82065 0.00000 0.00000 -0.00001 -0.00001 -0.82067 D36 1.26672 0.00000 0.00000 -0.00003 -0.00003 1.26670 D37 0.94793 0.00000 0.00000 -0.00012 -0.00012 0.94782 D38 1.98938 0.00000 0.00000 -0.00017 -0.00017 1.98921 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-7.110423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5478 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4163 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0932 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5078 -DE/DX = 0.0 ! ! R10 R(7,19) 1.428 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5011 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1846 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.095 -DE/DX = 0.0 ! ! R17 R(16,17) 1.389 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4277 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2432 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8318 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7009 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6893 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4123 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6133 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.6717 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.4033 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9319 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.6087 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.4432 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.5142 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6481 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4495 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.75 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.5258 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.219 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.6925 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.4906 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.6027 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.2282 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.6069 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.0017 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.4522 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6124 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7914 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.0923 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.4857 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9967 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.2355 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.252 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 55.6843 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 173.8084 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.0401 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 175.9765 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -65.8995 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4535 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -63.6102 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 54.5139 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 44.9118 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 165.9508 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -65.5204 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 169.3346 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -69.6264 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 58.9024 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -73.1888 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 47.8502 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 176.379 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.4405 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.5871 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.0998 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) 90.7275 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -131.0622 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -149.5187 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -11.3083 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -36.873 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 101.3374 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -68.4771 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 177.3112 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 59.7467 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 54.6911 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 175.9606 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -64.4414 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -168.2895 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -47.02 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 72.578 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 54.3124 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 15 hours 53 minutes 10.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 18:27:33 2017.