Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224570/Gau-119773.inp" -scrdir="/scratch/7224570/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 119778. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r015.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.76245 2.47675 0.98914 6 2.21374 1.73187 0.32514 1 2.27531 2.16104 -0.68101 1 3.22849 1.52032 0.67621 6 1.36697 0.45772 0.32175 1 1.37396 0.00538 1.32149 6 -0.06661 0.7382 -0.15112 1 -0.01507 1.14535 -1.16891 1 -0.49361 1.51878 0.49097 6 -1.0335 -0.44989 -0.15189 1 -0.70079 -1.22266 -0.84763 6 -1.35121 -1.04636 1.21158 1 -1.71786 -0.27771 1.89933 1 -0.45135 -1.50452 1.63253 1 -2.11577 -1.82491 1.11808 8 2.07561 -0.42817 -0.56552 8 1.59419 -1.7893 -0.32973 1 2.44381 -2.23701 -0.16832 8 -2.2937 -0.0104 -0.80472 8 -2.92185 0.93412 -0.12436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5299 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5354 estimate D2E/DX2 ! ! R7 R(5,16) 1.4402 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0972 estimate D2E/DX2 ! ! R10 R(7,10) 1.5318 estimate D2E/DX2 ! ! R11 R(10,11) 1.0918 estimate D2E/DX2 ! ! R12 R(10,12) 1.5218 estimate D2E/DX2 ! ! R13 R(10,19) 1.4857 estimate D2E/DX2 ! ! R14 R(12,13) 1.0946 estimate D2E/DX2 ! ! R15 R(12,14) 1.094 estimate D2E/DX2 ! ! R16 R(12,15) 1.0952 estimate D2E/DX2 ! ! R17 R(16,17) 1.4629 estimate D2E/DX2 ! ! R18 R(17,18) 0.9738 estimate D2E/DX2 ! ! R19 R(19,20) 1.3227 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2716 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6063 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8597 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5556 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8132 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6663 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.741 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.4282 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.9643 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.213 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7332 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.4603 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.0324 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.2455 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.6044 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.2811 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.4775 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.8446 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.9132 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.8068 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.8293 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9262 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.8277 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.4237 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9549 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7049 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.3587 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.1367 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.6016 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.02 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.1258 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.6345 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.8313 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.2832 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.3459 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.2881 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.1182 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.2527 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.1134 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.6383 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.2674 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.3666 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.7419 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -56.1238 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -177.8582 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.4687 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 66.6656 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -55.0687 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -56.5383 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -172.4039 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 65.8617 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 162.9249 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 46.5056 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -76.4005 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -63.134 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 64.419 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -172.655 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 59.0336 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -173.4134 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -50.4875 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 174.9213 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -57.5257 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 65.4003 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.4163 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -66.2497 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 174.8436 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.0372 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 61.2968 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -57.6099 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -67.6663 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 171.6677 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 52.761 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -64.8306 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 178.8566 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 61.9185 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -126.5423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.762446 2.476746 0.989135 2 6 0 2.213743 1.731868 0.325135 3 1 0 2.275308 2.161043 -0.681011 4 1 0 3.228487 1.520315 0.676212 5 6 0 1.366970 0.457720 0.321748 6 1 0 1.373960 0.005383 1.321492 7 6 0 -0.066609 0.738196 -0.151116 8 1 0 -0.015071 1.145347 -1.168909 9 1 0 -0.493606 1.518784 0.490966 10 6 0 -1.033503 -0.449889 -0.151889 11 1 0 -0.700786 -1.222659 -0.847627 12 6 0 -1.351212 -1.046358 1.211581 13 1 0 -1.717857 -0.277712 1.899334 14 1 0 -0.451349 -1.504524 1.632533 15 1 0 -2.115768 -1.824912 1.118085 16 8 0 2.075611 -0.428170 -0.565519 17 8 0 1.594194 -1.789301 -0.329732 18 1 0 2.443811 -2.237007 -0.168319 19 8 0 -2.293697 -0.010401 -0.804718 20 8 0 -2.921847 0.934118 -0.124361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095175 0.000000 3 H 1.775411 1.095587 0.000000 4 H 1.778189 1.094402 1.777959 0.000000 5 C 2.162931 1.529866 2.175296 2.172556 0.000000 6 H 2.523691 2.163033 3.077225 2.480056 1.097336 7 C 2.769146 2.532628 2.791032 3.486236 1.535388 8 H 3.096667 2.746595 2.552551 3.750432 2.145909 9 H 2.501127 2.720780 3.074559 3.726700 2.148542 10 C 4.205289 3.941094 4.247960 4.767810 2.609666 11 H 4.809034 4.312665 4.509361 5.028437 2.909764 12 C 4.707081 4.605782 5.198170 5.277127 3.231496 13 H 4.530785 4.687643 5.343320 5.403263 3.542004 14 H 4.600583 4.391610 5.120891 4.858538 2.979067 15 H 5.793223 5.658986 6.197268 6.320353 4.239578 16 O 3.309616 2.340536 2.599469 2.582172 1.440214 17 O 4.468431 3.634738 4.023994 3.825754 2.350566 18 H 4.901370 4.006045 4.431037 3.930193 2.943010 19 O 5.084890 4.962770 5.060265 5.918679 3.858568 20 O 5.055905 5.216583 5.368950 6.229860 4.338193 6 7 8 9 10 6 H 0.000000 7 C 2.186511 0.000000 8 H 3.070997 1.097420 0.000000 9 H 2.543218 1.097230 1.767381 0.000000 10 C 2.859021 1.531806 2.148560 2.140193 0.000000 11 H 3.243106 2.175376 2.486137 3.057820 1.091753 12 C 2.923149 2.586848 3.500797 2.799058 1.521764 13 H 3.158065 2.821885 3.786647 2.590307 2.169217 14 H 2.389209 2.891232 3.880751 3.231927 2.152979 15 H 3.945828 3.518444 4.297174 3.768951 2.162133 16 O 2.059391 2.474115 2.685328 3.392295 3.136583 17 O 2.448660 3.029589 3.450523 3.996984 2.954733 18 H 2.896969 3.892857 4.299721 4.813423 3.909702 19 O 4.239425 2.438753 2.580799 2.693981 1.485740 20 O 4.626770 2.862077 3.095972 2.572317 2.341383 11 12 13 14 15 11 H 0.000000 12 C 2.166673 0.000000 13 H 3.077849 1.094646 0.000000 14 H 2.508557 1.094016 1.783338 0.000000 15 H 2.495778 1.095187 1.778345 1.771326 0.000000 16 O 2.901582 3.909393 4.526427 3.517883 4.727903 17 O 2.419965 3.406322 4.268878 2.848829 3.982620 18 H 3.373255 4.209984 5.043164 3.487341 4.755462 19 O 2.002193 2.454984 2.777579 3.401006 2.649770 20 O 3.179294 2.859007 2.648295 3.890631 3.131403 16 17 18 19 20 16 O 0.000000 17 O 1.462886 0.000000 18 H 1.888182 0.973829 0.000000 19 O 4.395748 4.301836 5.273212 0.000000 20 O 5.198561 5.277671 6.232837 1.322715 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.762446 -2.476746 0.989135 2 6 0 -2.213743 -1.731868 0.325135 3 1 0 -2.275308 -2.161043 -0.681011 4 1 0 -3.228487 -1.520315 0.676212 5 6 0 -1.366970 -0.457720 0.321748 6 1 0 -1.373960 -0.005383 1.321492 7 6 0 0.066609 -0.738196 -0.151116 8 1 0 0.015071 -1.145347 -1.168909 9 1 0 0.493606 -1.518784 0.490966 10 6 0 1.033503 0.449889 -0.151889 11 1 0 0.700786 1.222659 -0.847627 12 6 0 1.351212 1.046358 1.211581 13 1 0 1.717857 0.277712 1.899334 14 1 0 0.451349 1.504524 1.632533 15 1 0 2.115768 1.824912 1.118085 16 8 0 -2.075611 0.428170 -0.565519 17 8 0 -1.594194 1.789301 -0.329732 18 1 0 -2.443811 2.237007 -0.168319 19 8 0 2.293697 0.010401 -0.804718 20 8 0 2.921847 -0.934118 -0.124361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4204939 0.9475481 0.7907354 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 494.1433269717 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 = 494.1311822728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-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) = -497.862763434 A.U. after 19 cycles NFock= 19 Conv=0.77D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36344 -19.32383 -19.32326 -19.31711 -10.36024 Alpha occ. eigenvalues -- -10.35531 -10.29861 -10.29413 -10.28664 -1.28332 Alpha occ. eigenvalues -- -1.22929 -1.03300 -0.98014 -0.88989 -0.84875 Alpha occ. eigenvalues -- -0.80108 -0.71537 -0.67850 -0.63417 -0.61239 Alpha occ. eigenvalues -- -0.59594 -0.58212 -0.57744 -0.53827 -0.52105 Alpha occ. eigenvalues -- -0.51238 -0.50028 -0.48750 -0.48308 -0.47451 Alpha occ. eigenvalues -- -0.45536 -0.43227 -0.42955 -0.41183 -0.36535 Alpha occ. eigenvalues -- -0.36180 -0.35692 Alpha virt. eigenvalues -- 0.02537 0.03181 0.03834 0.04253 0.05207 Alpha virt. eigenvalues -- 0.05612 0.05893 0.06129 0.07078 0.07433 Alpha virt. eigenvalues -- 0.08084 0.08359 0.10370 0.10705 0.10845 Alpha virt. eigenvalues -- 0.11669 0.12175 0.12557 0.12883 0.12937 Alpha virt. eigenvalues -- 0.13572 0.14155 0.14314 0.14668 0.15072 Alpha virt. eigenvalues -- 0.15642 0.15957 0.16213 0.16284 0.17428 Alpha virt. eigenvalues -- 0.17641 0.18511 0.19584 0.19985 0.20561 Alpha virt. eigenvalues -- 0.20917 0.21712 0.22417 0.22812 0.23178 Alpha virt. eigenvalues -- 0.23796 0.24119 0.24817 0.25471 0.25989 Alpha virt. eigenvalues -- 0.26010 0.26881 0.26991 0.27509 0.27849 Alpha virt. eigenvalues -- 0.28501 0.28737 0.29006 0.29551 0.30242 Alpha virt. eigenvalues -- 0.30865 0.31299 0.31456 0.32019 0.32726 Alpha virt. eigenvalues -- 0.33038 0.34089 0.34342 0.34892 0.35056 Alpha virt. eigenvalues -- 0.35989 0.37122 0.37574 0.37644 0.38097 Alpha virt. eigenvalues -- 0.38334 0.38905 0.39517 0.39661 0.40262 Alpha virt. eigenvalues -- 0.40407 0.40905 0.41422 0.41987 0.42256 Alpha virt. eigenvalues -- 0.42405 0.42906 0.42982 0.43818 0.44434 Alpha virt. eigenvalues -- 0.45004 0.45369 0.45736 0.46094 0.46886 Alpha virt. eigenvalues -- 0.47272 0.48152 0.49263 0.49416 0.49900 Alpha virt. eigenvalues -- 0.50264 0.50652 0.51752 0.52101 0.52622 Alpha virt. eigenvalues -- 0.53044 0.53972 0.54124 0.54569 0.55943 Alpha virt. eigenvalues -- 0.56526 0.57179 0.57469 0.58351 0.58612 Alpha virt. eigenvalues -- 0.59187 0.60160 0.60535 0.60743 0.61873 Alpha virt. eigenvalues -- 0.62383 0.62961 0.63777 0.64682 0.65630 Alpha virt. eigenvalues -- 0.66160 0.66720 0.67418 0.68689 0.69831 Alpha virt. eigenvalues -- 0.70019 0.70513 0.71100 0.71433 0.73404 Alpha virt. eigenvalues -- 0.73563 0.74008 0.74982 0.75848 0.76475 Alpha virt. eigenvalues -- 0.77671 0.78169 0.78764 0.79062 0.79865 Alpha virt. eigenvalues -- 0.80037 0.80489 0.81614 0.82212 0.82944 Alpha virt. eigenvalues -- 0.83229 0.83956 0.84271 0.84641 0.85646 Alpha virt. eigenvalues -- 0.85920 0.87310 0.87601 0.88045 0.88979 Alpha virt. eigenvalues -- 0.89394 0.90160 0.90913 0.91197 0.91548 Alpha virt. eigenvalues -- 0.91781 0.92923 0.93308 0.93637 0.94909 Alpha virt. eigenvalues -- 0.95184 0.95689 0.96229 0.97494 0.98029 Alpha virt. eigenvalues -- 0.98668 0.98983 0.99421 0.99624 1.00341 Alpha virt. eigenvalues -- 1.01949 1.02575 1.02800 1.03080 1.03440 Alpha virt. eigenvalues -- 1.04253 1.05643 1.06476 1.07479 1.08082 Alpha virt. eigenvalues -- 1.08704 1.08908 1.09094 1.09610 1.10339 Alpha virt. eigenvalues -- 1.11368 1.12253 1.12810 1.13101 1.14464 Alpha virt. eigenvalues -- 1.15071 1.15379 1.15952 1.16286 1.16962 Alpha virt. eigenvalues -- 1.17723 1.19361 1.20673 1.21667 1.23053 Alpha virt. eigenvalues -- 1.23415 1.23917 1.24163 1.24866 1.26246 Alpha virt. eigenvalues -- 1.26936 1.27404 1.27816 1.28486 1.29726 Alpha virt. eigenvalues -- 1.30385 1.30924 1.31406 1.32819 1.33447 Alpha virt. eigenvalues -- 1.34466 1.35207 1.35753 1.36503 1.37583 Alpha virt. eigenvalues -- 1.39279 1.39471 1.40276 1.41430 1.42068 Alpha virt. eigenvalues -- 1.42857 1.43773 1.44672 1.45995 1.46508 Alpha virt. eigenvalues -- 1.47164 1.47704 1.48923 1.49492 1.50028 Alpha virt. eigenvalues -- 1.50726 1.51725 1.52343 1.53470 1.54335 Alpha virt. eigenvalues -- 1.54957 1.55906 1.56354 1.57365 1.57628 Alpha virt. eigenvalues -- 1.58158 1.58427 1.59203 1.60656 1.61806 Alpha virt. eigenvalues -- 1.62657 1.63519 1.64248 1.64620 1.65352 Alpha virt. eigenvalues -- 1.66146 1.66452 1.66750 1.68239 1.69527 Alpha virt. eigenvalues -- 1.70303 1.70495 1.71068 1.72237 1.73073 Alpha virt. eigenvalues -- 1.73878 1.74281 1.75263 1.75535 1.76095 Alpha virt. eigenvalues -- 1.77540 1.77894 1.78331 1.78756 1.80200 Alpha virt. eigenvalues -- 1.81247 1.82509 1.83474 1.84524 1.85705 Alpha virt. eigenvalues -- 1.85846 1.86863 1.88103 1.88781 1.89537 Alpha virt. eigenvalues -- 1.89793 1.91403 1.92276 1.92908 1.94317 Alpha virt. eigenvalues -- 1.95629 1.96608 1.97693 1.98617 2.00328 Alpha virt. eigenvalues -- 2.00603 2.01837 2.02260 2.03171 2.04401 Alpha virt. eigenvalues -- 2.05215 2.06691 2.07794 2.08332 2.08989 Alpha virt. eigenvalues -- 2.11664 2.12021 2.13345 2.13933 2.14402 Alpha virt. eigenvalues -- 2.15283 2.16867 2.17376 2.17503 2.18651 Alpha virt. eigenvalues -- 2.19652 2.20567 2.21142 2.22736 2.23790 Alpha virt. eigenvalues -- 2.24627 2.26032 2.26718 2.27351 2.28265 Alpha virt. eigenvalues -- 2.30036 2.31181 2.32655 2.33290 2.35396 Alpha virt. eigenvalues -- 2.35551 2.37184 2.37831 2.39598 2.40852 Alpha virt. eigenvalues -- 2.42594 2.42956 2.43451 2.46396 2.47702 Alpha virt. eigenvalues -- 2.48928 2.51105 2.52446 2.54783 2.56056 Alpha virt. eigenvalues -- 2.56812 2.58954 2.60110 2.60726 2.62747 Alpha virt. eigenvalues -- 2.63753 2.64925 2.67124 2.68693 2.70780 Alpha virt. eigenvalues -- 2.72793 2.74846 2.76946 2.78396 2.79554 Alpha virt. eigenvalues -- 2.81804 2.84577 2.84996 2.86235 2.87196 Alpha virt. eigenvalues -- 2.89869 2.91156 2.94617 2.96310 2.98833 Alpha virt. eigenvalues -- 3.01238 3.02084 3.06588 3.08014 3.09044 Alpha virt. eigenvalues -- 3.11334 3.13130 3.14305 3.18520 3.18843 Alpha virt. eigenvalues -- 3.20637 3.22231 3.24226 3.25896 3.27272 Alpha virt. eigenvalues -- 3.29389 3.30454 3.31253 3.31854 3.34449 Alpha virt. eigenvalues -- 3.35199 3.37739 3.38992 3.40680 3.42942 Alpha virt. eigenvalues -- 3.43874 3.45224 3.46052 3.47312 3.47973 Alpha virt. eigenvalues -- 3.50192 3.50393 3.50931 3.53572 3.53987 Alpha virt. eigenvalues -- 3.55250 3.57160 3.57900 3.58744 3.59770 Alpha virt. eigenvalues -- 3.62674 3.63340 3.63726 3.65971 3.67380 Alpha virt. eigenvalues -- 3.68100 3.69181 3.70084 3.71745 3.72373 Alpha virt. eigenvalues -- 3.73998 3.75505 3.77201 3.78516 3.78960 Alpha virt. eigenvalues -- 3.80421 3.82284 3.84146 3.85396 3.86778 Alpha virt. eigenvalues -- 3.87086 3.89951 3.91352 3.92125 3.93154 Alpha virt. eigenvalues -- 3.95156 3.95823 3.97579 3.98304 3.98762 Alpha virt. eigenvalues -- 3.99904 4.02006 4.03665 4.04404 4.04983 Alpha virt. eigenvalues -- 4.05213 4.06952 4.07801 4.08580 4.10043 Alpha virt. eigenvalues -- 4.11677 4.11926 4.13394 4.14660 4.18202 Alpha virt. eigenvalues -- 4.18931 4.20332 4.20758 4.23857 4.24923 Alpha virt. eigenvalues -- 4.27879 4.28806 4.30133 4.31612 4.33616 Alpha virt. eigenvalues -- 4.34819 4.36430 4.38070 4.39712 4.40683 Alpha virt. eigenvalues -- 4.41597 4.44037 4.47410 4.48390 4.48510 Alpha virt. eigenvalues -- 4.49341 4.50832 4.51539 4.52630 4.54861 Alpha virt. eigenvalues -- 4.58039 4.59026 4.60254 4.61132 4.63446 Alpha virt. eigenvalues -- 4.64071 4.65738 4.67044 4.68046 4.69557 Alpha virt. eigenvalues -- 4.70440 4.72405 4.74384 4.76602 4.76801 Alpha virt. eigenvalues -- 4.81411 4.81698 4.83051 4.86310 4.86933 Alpha virt. eigenvalues -- 4.87497 4.91489 4.91909 4.93005 4.95480 Alpha virt. eigenvalues -- 4.97968 4.99170 5.00602 5.02159 5.02393 Alpha virt. eigenvalues -- 5.04658 5.07365 5.08127 5.09166 5.11176 Alpha virt. eigenvalues -- 5.12275 5.14926 5.15272 5.18592 5.18807 Alpha virt. eigenvalues -- 5.20162 5.20737 5.23915 5.24790 5.26897 Alpha virt. eigenvalues -- 5.27166 5.29190 5.30505 5.32216 5.33375 Alpha virt. eigenvalues -- 5.34546 5.36932 5.41509 5.42958 5.44751 Alpha virt. eigenvalues -- 5.49494 5.51134 5.52597 5.55335 5.56150 Alpha virt. eigenvalues -- 5.59620 5.61170 5.63207 5.65084 5.68191 Alpha virt. eigenvalues -- 5.74169 5.78121 5.80430 5.82135 5.84035 Alpha virt. eigenvalues -- 5.89632 5.91031 5.91781 5.93312 5.94758 Alpha virt. eigenvalues -- 5.99801 6.01803 6.03120 6.03550 6.05391 Alpha virt. eigenvalues -- 6.17348 6.21697 6.24527 6.25654 6.27588 Alpha virt. eigenvalues -- 6.29297 6.31584 6.36367 6.38655 6.42077 Alpha virt. eigenvalues -- 6.43530 6.47752 6.50930 6.52178 6.53831 Alpha virt. eigenvalues -- 6.56589 6.58333 6.60230 6.63160 6.63895 Alpha virt. eigenvalues -- 6.65569 6.67286 6.69125 6.72654 6.75932 Alpha virt. eigenvalues -- 6.78473 6.81310 6.82424 6.83008 6.87825 Alpha virt. eigenvalues -- 6.90570 6.91942 6.94311 6.97796 6.99157 Alpha virt. eigenvalues -- 7.00871 7.05093 7.09548 7.10678 7.15062 Alpha virt. eigenvalues -- 7.15370 7.19913 7.21636 7.24614 7.29681 Alpha virt. eigenvalues -- 7.35568 7.45782 7.48337 7.54194 7.66602 Alpha virt. eigenvalues -- 7.77832 7.82906 7.93143 8.15966 8.29044 Alpha virt. eigenvalues -- 8.34417 13.31714 14.68130 15.02677 15.48928 Alpha virt. eigenvalues -- 17.12088 17.25836 17.41117 17.95034 19.16993 Beta occ. eigenvalues -- -19.35454 -19.32383 -19.32326 -19.30022 -10.36026 Beta occ. eigenvalues -- -10.35565 -10.29839 -10.29412 -10.28645 -1.25447 Beta occ. eigenvalues -- -1.22928 -1.03294 -0.95325 -0.88129 -0.84134 Beta occ. eigenvalues -- -0.80021 -0.71110 -0.67352 -0.63361 -0.61065 Beta occ. eigenvalues -- -0.58103 -0.57365 -0.55622 -0.51753 -0.51407 Beta occ. eigenvalues -- -0.50932 -0.49351 -0.48727 -0.47374 -0.46608 Beta occ. eigenvalues -- -0.44758 -0.43023 -0.41961 -0.41056 -0.36131 Beta occ. eigenvalues -- -0.34275 Beta virt. eigenvalues -- -0.02779 0.02541 0.03185 0.03856 0.04263 Beta virt. eigenvalues -- 0.05225 0.05613 0.05893 0.06169 0.07132 Beta virt. eigenvalues -- 0.07455 0.08110 0.08371 0.10372 0.10722 Beta virt. eigenvalues -- 0.10869 0.11685 0.12219 0.12687 0.12888 Beta virt. eigenvalues -- 0.13019 0.13595 0.14226 0.14326 0.14761 Beta virt. eigenvalues -- 0.15123 0.15679 0.16042 0.16278 0.16336 Beta virt. eigenvalues -- 0.17594 0.17799 0.18658 0.19663 0.19997 Beta virt. eigenvalues -- 0.20655 0.21066 0.21769 0.22586 0.22954 Beta virt. eigenvalues -- 0.23541 0.23844 0.24268 0.25042 0.25545 Beta virt. eigenvalues -- 0.26053 0.26123 0.27007 0.27081 0.27517 Beta virt. eigenvalues -- 0.27867 0.28571 0.28786 0.29203 0.29756 Beta virt. eigenvalues -- 0.30369 0.30914 0.31415 0.31478 0.32078 Beta virt. eigenvalues -- 0.32768 0.33072 0.34112 0.34371 0.34909 Beta virt. eigenvalues -- 0.35075 0.36005 0.37159 0.37580 0.37685 Beta virt. eigenvalues -- 0.38147 0.38361 0.38922 0.39557 0.39672 Beta virt. eigenvalues -- 0.40342 0.40475 0.40916 0.41464 0.42009 Beta virt. eigenvalues -- 0.42260 0.42421 0.42940 0.43005 0.43856 Beta virt. eigenvalues -- 0.44475 0.45030 0.45396 0.45766 0.46136 Beta virt. eigenvalues -- 0.46900 0.47295 0.48164 0.49315 0.49422 Beta virt. eigenvalues -- 0.49923 0.50302 0.50696 0.51780 0.52119 Beta virt. eigenvalues -- 0.52644 0.53070 0.53995 0.54130 0.54598 Beta virt. eigenvalues -- 0.56027 0.56563 0.57201 0.57472 0.58391 Beta virt. eigenvalues -- 0.58628 0.59222 0.60177 0.60574 0.60825 Beta virt. eigenvalues -- 0.61930 0.62423 0.62986 0.63791 0.64725 Beta virt. eigenvalues -- 0.65698 0.66242 0.66908 0.67490 0.68708 Beta virt. eigenvalues -- 0.69853 0.70059 0.70547 0.71165 0.71483 Beta virt. eigenvalues -- 0.73416 0.73610 0.74076 0.75081 0.75943 Beta virt. eigenvalues -- 0.76655 0.77702 0.78315 0.78772 0.79147 Beta virt. eigenvalues -- 0.79907 0.80062 0.80679 0.81793 0.82263 Beta virt. eigenvalues -- 0.83025 0.83296 0.84037 0.84438 0.84684 Beta virt. eigenvalues -- 0.85777 0.85970 0.87414 0.87687 0.88133 Beta virt. eigenvalues -- 0.89084 0.89469 0.90209 0.91069 0.91335 Beta virt. eigenvalues -- 0.91596 0.91965 0.92945 0.93465 0.93717 Beta virt. eigenvalues -- 0.95026 0.95456 0.95740 0.96290 0.97617 Beta virt. eigenvalues -- 0.98061 0.98752 0.99045 0.99567 0.99690 Beta virt. eigenvalues -- 1.00347 1.01960 1.02627 1.02883 1.03232 Beta virt. eigenvalues -- 1.03510 1.04309 1.05683 1.06664 1.07522 Beta virt. eigenvalues -- 1.08140 1.08757 1.08961 1.09177 1.09667 Beta virt. eigenvalues -- 1.10359 1.11391 1.12311 1.12874 1.13126 Beta virt. eigenvalues -- 1.14472 1.15092 1.15432 1.15998 1.16324 Beta virt. eigenvalues -- 1.17006 1.17731 1.19405 1.20701 1.21717 Beta virt. eigenvalues -- 1.23142 1.23496 1.23947 1.24172 1.24934 Beta virt. eigenvalues -- 1.26291 1.27003 1.27433 1.27833 1.28548 Beta virt. eigenvalues -- 1.29794 1.30429 1.30992 1.31440 1.32980 Beta virt. eigenvalues -- 1.33541 1.34483 1.35306 1.35803 1.36524 Beta virt. eigenvalues -- 1.37651 1.39333 1.39657 1.40507 1.41453 Beta virt. eigenvalues -- 1.42284 1.42908 1.44088 1.44738 1.46054 Beta virt. eigenvalues -- 1.46623 1.47229 1.47773 1.48999 1.49537 Beta virt. eigenvalues -- 1.50065 1.50779 1.51741 1.52377 1.53528 Beta virt. eigenvalues -- 1.54555 1.54970 1.55926 1.56465 1.57421 Beta virt. eigenvalues -- 1.57667 1.58194 1.58462 1.59244 1.60720 Beta virt. eigenvalues -- 1.61909 1.62692 1.63561 1.64368 1.64691 Beta virt. eigenvalues -- 1.65436 1.66247 1.66614 1.66774 1.68265 Beta virt. eigenvalues -- 1.69602 1.70353 1.70547 1.71137 1.72319 Beta virt. eigenvalues -- 1.73261 1.73949 1.74332 1.75331 1.75582 Beta virt. eigenvalues -- 1.76145 1.77675 1.77952 1.78441 1.78820 Beta virt. eigenvalues -- 1.80236 1.81298 1.82613 1.83538 1.84604 Beta virt. eigenvalues -- 1.85796 1.85912 1.86986 1.88191 1.88993 Beta virt. eigenvalues -- 1.89602 1.89982 1.91474 1.92366 1.93195 Beta virt. eigenvalues -- 1.94345 1.95736 1.96870 1.97904 1.98753 Beta virt. eigenvalues -- 2.00600 2.00680 2.01962 2.02396 2.03383 Beta virt. eigenvalues -- 2.04940 2.05630 2.06826 2.07954 2.08387 Beta virt. eigenvalues -- 2.09161 2.11884 2.12231 2.13503 2.14124 Beta virt. eigenvalues -- 2.14549 2.15662 2.17446 2.17667 2.17914 Beta virt. eigenvalues -- 2.18850 2.20152 2.20907 2.21237 2.23078 Beta virt. eigenvalues -- 2.24233 2.25536 2.26385 2.26947 2.27762 Beta virt. eigenvalues -- 2.28811 2.30489 2.31363 2.33049 2.33517 Beta virt. eigenvalues -- 2.35622 2.35755 2.37431 2.38149 2.39773 Beta virt. eigenvalues -- 2.41293 2.42684 2.43187 2.43606 2.46572 Beta virt. eigenvalues -- 2.47881 2.49127 2.51193 2.52515 2.54928 Beta virt. eigenvalues -- 2.56413 2.57022 2.59170 2.60430 2.61120 Beta virt. eigenvalues -- 2.62908 2.64061 2.65342 2.67282 2.69116 Beta virt. eigenvalues -- 2.71032 2.72895 2.74965 2.77259 2.78617 Beta virt. eigenvalues -- 2.79849 2.82065 2.84678 2.85214 2.86342 Beta virt. eigenvalues -- 2.87362 2.90015 2.91382 2.94683 2.96511 Beta virt. eigenvalues -- 2.99178 3.01708 3.02280 3.06930 3.08241 Beta virt. eigenvalues -- 3.09447 3.11560 3.13462 3.14559 3.18703 Beta virt. eigenvalues -- 3.18916 3.20723 3.22454 3.25297 3.26056 Beta virt. eigenvalues -- 3.27371 3.29707 3.30559 3.31284 3.32363 Beta virt. eigenvalues -- 3.34530 3.35262 3.37975 3.39127 3.40860 Beta virt. eigenvalues -- 3.43015 3.43952 3.45247 3.46093 3.47471 Beta virt. eigenvalues -- 3.48115 3.50266 3.50449 3.51024 3.53665 Beta virt. eigenvalues -- 3.54047 3.55383 3.57286 3.57959 3.58804 Beta virt. eigenvalues -- 3.59914 3.62742 3.63366 3.63780 3.66023 Beta virt. eigenvalues -- 3.67431 3.68134 3.69235 3.70131 3.71825 Beta virt. eigenvalues -- 3.72425 3.74019 3.75516 3.77244 3.78553 Beta virt. eigenvalues -- 3.78997 3.80466 3.82341 3.84218 3.85430 Beta virt. eigenvalues -- 3.86822 3.87128 3.90032 3.91390 3.92191 Beta virt. eigenvalues -- 3.93198 3.95189 3.95911 3.97621 3.98356 Beta virt. eigenvalues -- 3.98807 3.99988 4.02056 4.03692 4.04455 Beta virt. eigenvalues -- 4.05061 4.05275 4.07036 4.07839 4.08643 Beta virt. eigenvalues -- 4.10081 4.11766 4.11994 4.13489 4.14749 Beta virt. eigenvalues -- 4.18305 4.18983 4.20403 4.20832 4.23915 Beta virt. eigenvalues -- 4.25273 4.28447 4.28860 4.30186 4.31757 Beta virt. eigenvalues -- 4.33829 4.35037 4.36560 4.38283 4.39869 Beta virt. eigenvalues -- 4.40801 4.42270 4.44171 4.47543 4.48570 Beta virt. eigenvalues -- 4.48644 4.49449 4.50952 4.52598 4.52869 Beta virt. eigenvalues -- 4.56415 4.58122 4.59137 4.60417 4.61255 Beta virt. eigenvalues -- 4.63607 4.64406 4.65999 4.67201 4.68391 Beta virt. eigenvalues -- 4.69720 4.70767 4.72498 4.74718 4.76717 Beta virt. eigenvalues -- 4.77253 4.81728 4.82035 4.83237 4.86618 Beta virt. eigenvalues -- 4.87096 4.87744 4.91688 4.91993 4.93153 Beta virt. eigenvalues -- 4.95525 4.98029 4.99210 5.00711 5.02192 Beta virt. eigenvalues -- 5.02423 5.04716 5.07470 5.08171 5.09177 Beta virt. eigenvalues -- 5.11207 5.12364 5.14971 5.15342 5.18671 Beta virt. eigenvalues -- 5.18858 5.20179 5.20774 5.23992 5.24815 Beta virt. eigenvalues -- 5.26922 5.27236 5.29225 5.30536 5.32252 Beta virt. eigenvalues -- 5.33431 5.34592 5.36996 5.41547 5.43005 Beta virt. eigenvalues -- 5.44798 5.49598 5.51167 5.52646 5.55379 Beta virt. eigenvalues -- 5.56210 5.59772 5.61255 5.63317 5.65228 Beta virt. eigenvalues -- 5.68315 5.74683 5.78299 5.80638 5.82243 Beta virt. eigenvalues -- 5.84121 5.89725 5.91242 5.92202 5.93983 Beta virt. eigenvalues -- 5.95286 6.01154 6.02691 6.03467 6.04240 Beta virt. eigenvalues -- 6.05538 6.17502 6.22570 6.25935 6.26695 Beta virt. eigenvalues -- 6.30071 6.31654 6.33123 6.36956 6.39199 Beta virt. eigenvalues -- 6.42291 6.43671 6.49520 6.51357 6.52499 Beta virt. eigenvalues -- 6.55834 6.57471 6.58768 6.61705 6.64239 Beta virt. eigenvalues -- 6.64548 6.66054 6.67655 6.70926 6.72893 Beta virt. eigenvalues -- 6.76215 6.82315 6.82759 6.84892 6.86261 Beta virt. eigenvalues -- 6.87977 6.91774 6.94471 6.95929 6.98382 Beta virt. eigenvalues -- 6.99742 7.02464 7.05223 7.10145 7.14298 Beta virt. eigenvalues -- 7.15684 7.16485 7.20390 7.22746 7.27025 Beta virt. eigenvalues -- 7.30081 7.37035 7.48161 7.49084 7.54207 Beta virt. eigenvalues -- 7.66613 7.78879 7.82941 7.94408 8.15983 Beta virt. eigenvalues -- 8.29876 8.34593 13.34616 14.68137 15.04061 Beta virt. eigenvalues -- 15.48933 17.12081 17.25858 17.41120 17.95049 Beta virt. eigenvalues -- 19.17016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.359199 0.379112 -0.007219 -0.007992 0.006811 0.004521 2 C 0.379112 6.283917 0.414359 0.462228 -0.300540 -0.156713 3 H -0.007219 0.414359 0.395913 0.006787 -0.041816 -0.011799 4 H -0.007992 0.462228 0.006787 0.383361 -0.054280 -0.037554 5 C 0.006811 -0.300540 -0.041816 -0.054280 5.635198 0.438621 6 H 0.004521 -0.156713 -0.011799 -0.037554 0.438621 0.596434 7 C 0.012443 0.039886 -0.020767 -0.000976 -0.040415 -0.068260 8 H 0.004606 -0.048617 -0.034424 -0.004787 -0.063901 0.018846 9 H -0.023402 0.015507 0.003689 0.001603 0.035048 -0.016242 10 C -0.000544 0.019850 0.010520 -0.002325 -0.048565 -0.020502 11 H 0.000069 0.005883 0.001001 0.000036 -0.022469 -0.001850 12 C 0.002494 -0.011312 -0.000958 -0.000507 -0.033282 0.013704 13 H 0.001146 0.001595 -0.000226 0.000062 -0.007034 0.004635 14 H 0.000437 -0.002324 -0.000581 -0.000521 0.001031 -0.006985 15 H -0.000120 -0.000761 0.000018 0.000058 -0.000383 0.000627 16 O -0.009057 0.049448 0.024182 0.020650 -0.226652 -0.085294 17 O -0.000260 -0.009065 -0.001842 0.000455 -0.082690 -0.011333 18 H 0.000656 0.003869 -0.000881 -0.000060 0.006829 0.015696 19 O -0.000595 -0.004370 -0.000238 -0.000100 0.010964 -0.000615 20 O 0.000336 0.002288 0.000859 0.000292 -0.004991 0.000592 7 8 9 10 11 12 1 H 0.012443 0.004606 -0.023402 -0.000544 0.000069 0.002494 2 C 0.039886 -0.048617 0.015507 0.019850 0.005883 -0.011312 3 H -0.020767 -0.034424 0.003689 0.010520 0.001001 -0.000958 4 H -0.000976 -0.004787 0.001603 -0.002325 0.000036 -0.000507 5 C -0.040415 -0.063901 0.035048 -0.048565 -0.022469 -0.033282 6 H -0.068260 0.018846 -0.016242 -0.020502 -0.001850 0.013704 7 C 5.927517 0.504335 0.163705 -0.203711 -0.038638 0.088252 8 H 0.504335 0.584083 -0.067305 -0.139465 -0.010570 0.024496 9 H 0.163705 -0.067305 0.695139 0.016299 -0.001850 -0.092745 10 C -0.203711 -0.139465 0.016299 6.300624 0.266383 -0.242425 11 H -0.038638 -0.010570 -0.001850 0.266383 0.524946 -0.051900 12 C 0.088252 0.024496 -0.092745 -0.242425 -0.051900 6.132668 13 H 0.007295 0.003286 -0.040085 -0.065135 -0.002249 0.413661 14 H 0.001794 0.002870 0.010036 0.033319 0.001523 0.297774 15 H 0.008848 0.000651 -0.006786 -0.056422 -0.020080 0.467725 16 O 0.132073 0.011492 -0.011290 0.004891 0.020812 0.006074 17 O 0.035246 -0.002835 0.005379 -0.001264 -0.030307 -0.014036 18 H -0.013894 0.001508 -0.000857 0.001695 0.002244 0.003506 19 O 0.092380 0.007501 0.027137 -0.347002 -0.000230 0.043092 20 O 0.020186 -0.007928 -0.032166 -0.068096 -0.007752 0.016942 13 14 15 16 17 18 1 H 0.001146 0.000437 -0.000120 -0.009057 -0.000260 0.000656 2 C 0.001595 -0.002324 -0.000761 0.049448 -0.009065 0.003869 3 H -0.000226 -0.000581 0.000018 0.024182 -0.001842 -0.000881 4 H 0.000062 -0.000521 0.000058 0.020650 0.000455 -0.000060 5 C -0.007034 0.001031 -0.000383 -0.226652 -0.082690 0.006829 6 H 0.004635 -0.006985 0.000627 -0.085294 -0.011333 0.015696 7 C 0.007295 0.001794 0.008848 0.132073 0.035246 -0.013894 8 H 0.003286 0.002870 0.000651 0.011492 -0.002835 0.001508 9 H -0.040085 0.010036 -0.006786 -0.011290 0.005379 -0.000857 10 C -0.065135 0.033319 -0.056422 0.004891 -0.001264 0.001695 11 H -0.002249 0.001523 -0.020080 0.020812 -0.030307 0.002244 12 C 0.413661 0.297774 0.467725 0.006074 -0.014036 0.003506 13 H 0.403128 -0.033380 0.014288 0.000872 -0.002684 0.000030 14 H -0.033380 0.378839 -0.019197 0.000346 -0.003021 -0.000612 15 H 0.014288 -0.019197 0.389815 -0.000738 0.000241 0.000442 16 O 0.000872 0.000346 -0.000738 8.712283 -0.125786 0.003007 17 O -0.002684 -0.003021 0.000241 -0.125786 8.402414 0.098035 18 H 0.000030 -0.000612 0.000442 0.003007 0.098035 0.754851 19 O 0.010443 -0.004618 0.010034 -0.001135 0.005276 -0.000291 20 O 0.018065 -0.003995 0.002946 0.000141 -0.001069 0.000028 19 20 1 H -0.000595 0.000336 2 C -0.004370 0.002288 3 H -0.000238 0.000859 4 H -0.000100 0.000292 5 C 0.010964 -0.004991 6 H -0.000615 0.000592 7 C 0.092380 0.020186 8 H 0.007501 -0.007928 9 H 0.027137 -0.032166 10 C -0.347002 -0.068096 11 H -0.000230 -0.007752 12 C 0.043092 0.016942 13 H 0.010443 0.018065 14 H -0.004618 -0.003995 15 H 0.010034 0.002946 16 O -0.001135 0.000141 17 O 0.005276 -0.001069 18 H -0.000291 0.000028 19 O 8.642729 -0.221250 20 O -0.221250 8.658621 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000885 -0.001941 -0.000627 -0.001732 0.000278 0.000660 2 C -0.001941 0.013077 0.003853 0.004383 0.000161 -0.006139 3 H -0.000627 0.003853 0.003326 0.001571 -0.003232 -0.001405 4 H -0.001732 0.004383 0.001571 0.006133 -0.002435 -0.003512 5 C 0.000278 0.000161 -0.003232 -0.002435 0.011782 -0.008056 6 H 0.000660 -0.006139 -0.001405 -0.003512 -0.008056 0.005708 7 C 0.000925 0.006427 0.002161 -0.001055 0.000789 -0.000031 8 H 0.000512 -0.007796 -0.003043 -0.001633 -0.000933 0.004821 9 H 0.000769 -0.015263 -0.003972 -0.002481 0.018725 0.009942 10 C 0.000235 0.000931 0.000242 -0.000179 -0.009526 0.001689 11 H -0.000051 -0.001127 -0.000086 -0.000095 -0.000024 0.001059 12 C 0.000062 0.001765 0.000155 0.000210 -0.006760 -0.004784 13 H 0.000075 0.001272 0.000161 0.000129 -0.004931 -0.002677 14 H -0.000034 -0.000944 -0.000049 -0.000036 0.004402 0.003443 15 H 0.000032 0.000548 0.000051 0.000048 -0.003115 -0.001314 16 O -0.000136 0.001278 0.000818 0.000793 0.000599 -0.000507 17 O 0.000001 -0.000217 -0.000003 -0.000045 0.000442 0.000398 18 H 0.000005 0.000021 -0.000013 -0.000024 -0.000261 -0.000065 19 O -0.000026 -0.001518 -0.000463 -0.000116 0.003055 0.000403 20 O 0.000054 0.001359 0.000373 0.000080 -0.001558 -0.000144 7 8 9 10 11 12 1 H 0.000925 0.000512 0.000769 0.000235 -0.000051 0.000062 2 C 0.006427 -0.007796 -0.015263 0.000931 -0.001127 0.001765 3 H 0.002161 -0.003043 -0.003972 0.000242 -0.000086 0.000155 4 H -0.001055 -0.001633 -0.002481 -0.000179 -0.000095 0.000210 5 C 0.000789 -0.000933 0.018725 -0.009526 -0.000024 -0.006760 6 H -0.000031 0.004821 0.009942 0.001689 0.001059 -0.004784 7 C 0.079841 -0.038117 -0.052265 0.017628 -0.008087 0.009271 8 H -0.038117 0.027357 0.020308 -0.001100 0.004759 -0.002554 9 H -0.052265 0.020308 0.044507 -0.015230 0.004639 -0.003627 10 C 0.017628 -0.001100 -0.015230 -0.019696 -0.001499 0.009264 11 H -0.008087 0.004759 0.004639 -0.001499 0.006829 -0.005060 12 C 0.009271 -0.002554 -0.003627 0.009264 -0.005060 0.009266 13 H 0.005879 -0.001408 -0.004577 0.001710 -0.002619 0.001437 14 H -0.008355 0.000886 0.002063 0.003113 0.004163 -0.001545 15 H 0.005108 -0.001103 -0.002028 -0.008278 -0.004941 0.003181 16 O 0.000007 -0.001426 -0.001643 -0.000375 -0.000556 0.000578 17 O -0.000028 -0.000314 -0.000206 -0.000350 0.000673 0.000666 18 H 0.000049 0.000081 0.000064 0.000212 -0.000097 -0.000184 19 O -0.022887 0.014387 0.010177 -0.025348 0.001829 0.002379 20 O 0.014119 -0.012503 -0.012423 0.036484 0.001363 -0.009074 13 14 15 16 17 18 1 H 0.000075 -0.000034 0.000032 -0.000136 0.000001 0.000005 2 C 0.001272 -0.000944 0.000548 0.001278 -0.000217 0.000021 3 H 0.000161 -0.000049 0.000051 0.000818 -0.000003 -0.000013 4 H 0.000129 -0.000036 0.000048 0.000793 -0.000045 -0.000024 5 C -0.004931 0.004402 -0.003115 0.000599 0.000442 -0.000261 6 H -0.002677 0.003443 -0.001314 -0.000507 0.000398 -0.000065 7 C 0.005879 -0.008355 0.005108 0.000007 -0.000028 0.000049 8 H -0.001408 0.000886 -0.001103 -0.001426 -0.000314 0.000081 9 H -0.004577 0.002063 -0.002028 -0.001643 -0.000206 0.000064 10 C 0.001710 0.003113 -0.008278 -0.000375 -0.000350 0.000212 11 H -0.002619 0.004163 -0.004941 -0.000556 0.000673 -0.000097 12 C 0.001437 -0.001545 0.003181 0.000578 0.000666 -0.000184 13 H 0.003659 -0.002637 0.005427 0.000235 0.000288 -0.000030 14 H -0.002637 0.004502 -0.009067 -0.000472 -0.000328 0.000063 15 H 0.005427 -0.009067 0.014000 0.000186 0.000172 -0.000035 16 O 0.000235 -0.000472 0.000186 0.000695 0.000023 -0.000036 17 O 0.000288 -0.000328 0.000172 0.000023 -0.001111 0.000363 18 H -0.000030 0.000063 -0.000035 -0.000036 0.000363 -0.000202 19 O 0.003708 -0.003040 0.009152 -0.000094 -0.000202 0.000012 20 O -0.008541 0.003453 -0.008499 0.000134 0.000008 -0.000011 19 20 1 H -0.000026 0.000054 2 C -0.001518 0.001359 3 H -0.000463 0.000373 4 H -0.000116 0.000080 5 C 0.003055 -0.001558 6 H 0.000403 -0.000144 7 C -0.022887 0.014119 8 H 0.014387 -0.012503 9 H 0.010177 -0.012423 10 C -0.025348 0.036484 11 H 0.001829 0.001363 12 C 0.002379 -0.009074 13 H 0.003708 -0.008541 14 H -0.003040 0.003453 15 H 0.009152 -0.008499 16 O -0.000094 0.000134 17 O -0.000202 0.000008 18 H 0.000012 -0.000011 19 O 0.462690 -0.159236 20 O -0.159236 0.859326 Mulliken charges and spin densities: 1 2 1 H 0.277358 -0.000054 2 C -1.144243 0.000130 3 H 0.263423 -0.000181 4 H 0.233568 0.000002 5 C 0.792516 -0.000597 6 H 0.323471 -0.000512 7 C -0.647298 0.011379 8 H 0.216157 0.001182 9 H 0.319186 -0.002521 10 C 0.541875 -0.010074 11 H 0.364998 0.001072 12 C -1.063221 0.004646 13 H 0.272287 -0.003439 14 H 0.347266 -0.000420 15 H 0.208794 -0.000475 16 O -0.526319 0.000099 17 O -0.260853 0.000231 18 H 0.124199 -0.000088 19 O -0.269115 0.294858 20 O -0.374047 0.704763 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369893 -0.000103 5 C 1.115987 -0.001109 7 C -0.111954 0.010040 10 C 0.906873 -0.009003 12 C -0.234876 0.000311 16 O -0.526319 0.000099 17 O -0.136654 0.000143 19 O -0.269115 0.294858 20 O -0.374047 0.704763 Electronic spatial extent (au): = 1494.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3648 Y= 0.8769 Z= 1.8775 Tot= 3.9517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4005 YY= -50.3306 ZZ= -55.2033 XY= 1.4136 XZ= -0.3466 YZ= 0.6830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0890 YY= 4.9809 ZZ= 0.1082 XY= 1.4136 XZ= -0.3466 YZ= 0.6830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3838 YYY= 15.2294 ZZZ= -5.1059 XYY= -13.8119 XXY= 23.6499 XXZ= 9.2796 XZZ= 1.4364 YZZ= -0.1254 YYZ= -0.9920 XYZ= -1.2273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1216.3736 YYYY= -438.8290 ZZZZ= -204.3385 XXXY= -31.5349 XXXZ= 5.1626 YYYX= -52.9518 YYYZ= -3.8870 ZZZX= -2.1214 ZZZY= -1.8435 XXYY= -233.8632 XXZZ= -235.0126 YYZZ= -110.5627 XXYZ= -1.1300 YYXZ= 0.9377 ZZXY= -6.3098 N-N= 4.941311822728D+02 E-N=-2.155157895219D+03 KE= 4.946830460627D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04570 0.01631 0.01524 2 C(13) 0.00055 0.61307 0.21876 0.20450 3 H(1) -0.00001 -0.04433 -0.01582 -0.01479 4 H(1) 0.00009 0.39291 0.14020 0.13106 5 C(13) -0.00106 -1.19300 -0.42569 -0.39794 6 H(1) 0.00001 0.03733 0.01332 0.01245 7 C(13) 0.00365 4.10874 1.46610 1.37053 8 H(1) -0.00025 -1.12661 -0.40200 -0.37580 9 H(1) -0.00007 -0.32966 -0.11763 -0.10996 10 C(13) -0.00944 -10.61791 -3.78874 -3.54175 11 H(1) -0.00035 -1.56078 -0.55692 -0.52062 12 C(13) 0.00322 3.61839 1.29113 1.20697 13 H(1) -0.00004 -0.15937 -0.05687 -0.05316 14 H(1) -0.00045 -2.02066 -0.72102 -0.67402 15 H(1) -0.00026 -1.15490 -0.41210 -0.38523 16 O(17) 0.00015 -0.09316 -0.03324 -0.03107 17 O(17) -0.00029 0.17770 0.06341 0.05928 18 H(1) -0.00002 -0.07425 -0.02649 -0.02477 19 O(17) 0.04075 -24.70346 -8.81481 -8.24019 20 O(17) 0.03865 -23.43039 -8.36055 -7.81554 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001513 -0.000607 -0.000907 2 Atom 0.002316 -0.000917 -0.001399 3 Atom 0.001746 -0.000743 -0.001004 4 Atom 0.001221 -0.000610 -0.000610 5 Atom 0.003722 -0.001877 -0.001845 6 Atom 0.002347 -0.001482 -0.000865 7 Atom 0.008023 0.004564 -0.012587 8 Atom 0.008860 -0.004386 -0.004474 9 Atom 0.010616 -0.005425 -0.005192 10 Atom 0.008987 -0.003730 -0.005258 11 Atom 0.006861 0.001538 -0.008399 12 Atom -0.008429 -0.007688 0.016117 13 Atom -0.003404 -0.003520 0.006923 14 Atom 0.000829 -0.000777 -0.000052 15 Atom -0.004744 0.005030 -0.000286 16 Atom 0.002226 -0.001297 -0.000930 17 Atom 0.001342 -0.000147 -0.001196 18 Atom 0.000945 -0.000222 -0.000723 19 Atom -0.159053 0.363392 -0.204339 20 Atom -0.352544 0.701725 -0.349180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001099 -0.000834 -0.000437 2 Atom 0.001218 -0.000406 -0.000113 3 Atom 0.000910 0.000193 0.000087 4 Atom 0.000256 -0.000368 -0.000036 5 Atom -0.000097 -0.000675 -0.000047 6 Atom -0.000594 -0.001748 0.000268 7 Atom 0.011285 -0.006172 -0.007134 8 Atom 0.004029 0.003863 0.001355 9 Atom 0.004801 -0.005898 -0.003232 10 Atom -0.007391 -0.005739 0.002817 11 Atom -0.011364 0.001656 -0.000021 12 Atom -0.005406 -0.002594 0.009121 13 Atom -0.004068 -0.006933 0.005251 14 Atom -0.003399 -0.003027 0.002656 15 Atom -0.002077 -0.001515 0.007301 16 Atom -0.000708 0.000784 -0.000284 17 Atom -0.001709 -0.000162 -0.000125 18 Atom -0.000908 -0.000088 0.000042 19 Atom 0.859650 0.593840 0.894286 20 Atom 1.609613 1.141832 1.608385 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.652 -0.233 -0.217 0.0580 0.5079 0.8595 1 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 -0.4718 0.7726 -0.4248 Bcc 0.0023 1.205 0.430 0.402 0.8798 0.3809 -0.2845 Baa -0.0014 -0.194 -0.069 -0.065 0.1495 -0.1350 0.9795 2 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.2951 0.9394 0.1745 Bcc 0.0028 0.371 0.132 0.124 0.9437 0.3152 -0.1006 Baa -0.0011 -0.562 -0.201 -0.188 -0.2290 0.8170 -0.5293 3 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 -0.2202 0.4862 0.8457 Bcc 0.0021 1.098 0.392 0.366 0.9482 0.3102 0.0686 Baa -0.0007 -0.366 -0.131 -0.122 0.2197 -0.3063 0.9262 4 H(1) Bbb -0.0006 -0.342 -0.122 -0.114 -0.0648 0.9428 0.3271 Bcc 0.0013 0.708 0.252 0.236 0.9734 0.1319 -0.1873 Baa -0.0020 -0.264 -0.094 -0.088 0.1071 0.5595 0.8219 5 C(13) Bbb -0.0018 -0.247 -0.088 -0.082 -0.0532 0.8287 -0.5572 Bcc 0.0038 0.510 0.182 0.170 0.9928 -0.0159 -0.1185 Baa -0.0016 -0.872 -0.311 -0.291 0.3874 -0.1010 0.9164 6 H(1) Bbb -0.0016 -0.839 -0.299 -0.280 0.1663 0.9853 0.0383 Bcc 0.0032 1.710 0.610 0.570 0.9068 -0.1376 -0.3985 Baa -0.0154 -2.067 -0.738 -0.690 0.1198 0.2733 0.9544 7 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 -0.6834 0.7201 -0.1204 Bcc 0.0204 2.732 0.975 0.911 0.7201 0.6378 -0.2730 Baa -0.0058 -3.087 -1.101 -1.030 -0.0082 0.7074 -0.7067 8 H(1) Bbb -0.0053 -2.816 -1.005 -0.939 -0.3671 0.6553 0.6602 Bcc 0.0111 5.903 2.106 1.969 0.9301 0.2648 0.2544 Baa -0.0086 -4.579 -1.634 -1.527 0.0613 0.6670 0.7426 9 H(1) Bbb -0.0056 -2.982 -1.064 -0.995 -0.4189 0.6925 -0.5874 Bcc 0.0142 7.560 2.698 2.522 0.9059 0.2751 -0.3219 Baa -0.0074 -0.995 -0.355 -0.332 0.0479 -0.5441 0.8377 10 C(13) Bbb -0.0070 -0.944 -0.337 -0.315 0.5020 0.7381 0.4508 Bcc 0.0145 1.939 0.692 0.647 0.8636 -0.3989 -0.3085 Baa -0.0091 -4.854 -1.732 -1.619 -0.3629 -0.3860 0.8481 11 H(1) Bbb -0.0068 -3.652 -1.303 -1.218 0.5038 0.6844 0.5270 Bcc 0.0159 8.506 3.035 2.837 0.7839 -0.6186 0.0539 Baa -0.0142 -1.912 -0.682 -0.638 0.6272 0.7591 -0.1744 12 C(13) Bbb -0.0056 -0.751 -0.268 -0.250 0.7643 -0.5568 0.3252 Bcc 0.0198 2.663 0.950 0.888 -0.1498 0.3373 0.9294 Baa -0.0078 -4.135 -1.476 -1.379 0.8141 0.5494 0.1881 13 H(1) Bbb -0.0052 -2.796 -0.998 -0.933 -0.3810 0.7498 -0.5409 Bcc 0.0130 6.931 2.473 2.312 -0.4382 0.3687 0.8198 Baa -0.0035 -1.869 -0.667 -0.623 0.5293 0.8302 -0.1747 14 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.5452 -0.1750 0.8199 Bcc 0.0061 3.273 1.168 1.092 0.6501 -0.5292 -0.5452 Baa -0.0054 -2.885 -1.030 -0.962 0.2021 -0.5340 0.8210 15 H(1) Bbb -0.0052 -2.756 -0.983 -0.919 0.9653 0.2503 -0.0749 Bcc 0.0106 5.641 2.013 1.882 -0.1655 0.8076 0.5661 Baa -0.0015 0.107 0.038 0.036 0.1099 0.9384 0.3277 16 O(17) Bbb -0.0011 0.078 0.028 0.026 -0.2789 -0.2874 0.9163 Bcc 0.0026 -0.185 -0.066 -0.062 0.9540 -0.1921 0.2301 Baa -0.0014 0.103 0.037 0.034 0.4295 0.6355 0.6416 17 O(17) Bbb -0.0010 0.075 0.027 0.025 -0.3394 -0.5449 0.7668 Bcc 0.0025 -0.178 -0.064 -0.059 0.8369 -0.5471 -0.0183 Baa -0.0007 -0.389 -0.139 -0.130 0.2187 0.3135 0.9241 18 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 0.4283 0.8200 -0.3796 Bcc 0.0014 0.771 0.275 0.257 0.8768 -0.4788 -0.0451 Baa -0.8651 62.598 22.337 20.881 0.2172 -0.6693 0.7106 19 O(17) Bbb -0.7631 55.219 19.704 18.419 0.8356 -0.2488 -0.4898 Bcc 1.6282 -117.817 -42.040 -39.300 0.5046 0.7001 0.5052 Baa -1.5296 110.684 39.495 36.920 -0.5288 0.7132 -0.4601 20 O(17) Bbb -1.4926 108.004 38.539 36.026 -0.6823 -0.0348 0.7303 Bcc 3.0223 -218.688 -78.033 -72.947 0.5048 0.7001 0.5050 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001275770 -0.002961357 -0.002422022 2 6 -0.001118493 -0.000784457 0.000548327 3 1 -0.000700968 -0.001874697 0.003180137 4 1 -0.003877983 0.000355438 -0.001255390 5 6 0.002500168 -0.002463627 -0.003714842 6 1 -0.000609303 0.001402380 -0.002847574 7 6 0.000334398 -0.000808428 0.000422307 8 1 -0.000043674 -0.001581070 0.003355472 9 1 0.001419422 -0.002610709 -0.001675999 10 6 -0.004893624 0.003091815 -0.001151017 11 1 -0.000436764 0.002190994 0.002354579 12 6 0.000411351 0.000425554 -0.001005485 13 1 0.001523241 -0.002060223 -0.002739360 14 1 -0.002466526 0.001777827 -0.001804375 15 1 0.002901956 0.002994162 -0.000138689 16 8 -0.009893375 -0.010401220 0.007157264 17 8 0.015270037 0.010890231 -0.000547707 18 1 -0.010241497 0.005766487 -0.001544761 19 8 -0.002631412 0.011790383 0.013581537 20 8 0.011277277 -0.015139484 -0.009752403 ------------------------------------------------------------------- Cartesian Forces: Max 0.015270037 RMS 0.005376925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021183404 RMS 0.003936828 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00345 0.00371 0.00463 0.00478 Eigenvalues --- 0.00558 0.01160 0.03184 0.03611 0.04215 Eigenvalues --- 0.04649 0.04751 0.04915 0.05575 0.05643 Eigenvalues --- 0.05680 0.05792 0.07475 0.08165 0.08928 Eigenvalues --- 0.12629 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16144 0.17438 Eigenvalues --- 0.19566 0.19606 0.22028 0.25000 0.25000 Eigenvalues --- 0.28931 0.29257 0.29436 0.30197 0.33921 Eigenvalues --- 0.33969 0.33978 0.33990 0.34175 0.34220 Eigenvalues --- 0.34221 0.34281 0.34309 0.34353 0.34611 Eigenvalues --- 0.36605 0.39556 0.52602 0.61260 RFO step: Lambda=-3.82727978D-03 EMin= 2.97833815D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05065236 RMS(Int)= 0.00117524 Iteration 2 RMS(Cart)= 0.00125245 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06958 -0.00401 0.00000 -0.01158 -0.01158 2.05800 R2 2.07036 -0.00369 0.00000 -0.01069 -0.01069 2.05967 R3 2.06812 -0.00407 0.00000 -0.01172 -0.01172 2.05640 R4 2.89103 -0.00683 0.00000 -0.02291 -0.02291 2.86811 R5 2.07366 -0.00318 0.00000 -0.00924 -0.00924 2.06442 R6 2.90146 -0.00734 0.00000 -0.02502 -0.02502 2.87644 R7 2.72161 -0.00936 0.00000 -0.02344 -0.02344 2.69816 R8 2.07382 -0.00370 0.00000 -0.01077 -0.01077 2.06305 R9 2.07346 -0.00339 0.00000 -0.00987 -0.00987 2.06360 R10 2.89469 -0.00752 0.00000 -0.02538 -0.02538 2.86931 R11 2.06311 -0.00318 0.00000 -0.00910 -0.00910 2.05402 R12 2.87572 -0.00682 0.00000 -0.02231 -0.02231 2.85341 R13 2.80764 -0.01001 0.00000 -0.02917 -0.02917 2.77847 R14 2.06858 -0.00368 0.00000 -0.01061 -0.01061 2.05797 R15 2.06739 -0.00347 0.00000 -0.00999 -0.00999 2.05740 R16 2.06960 -0.00414 0.00000 -0.01197 -0.01197 2.05763 R17 2.76445 -0.01749 0.00000 -0.04728 -0.04728 2.71717 R18 1.84027 -0.01184 0.00000 -0.02235 -0.02235 1.81792 R19 2.49957 -0.02118 0.00000 -0.03436 -0.03436 2.46520 A1 1.88970 0.00050 0.00000 0.00217 0.00216 1.89186 A2 1.89554 0.00047 0.00000 0.00369 0.00369 1.89923 A3 1.91741 -0.00038 0.00000 -0.00239 -0.00239 1.91502 A4 1.89465 0.00062 0.00000 0.00390 0.00390 1.89855 A5 1.93406 -0.00081 0.00000 -0.00536 -0.00537 1.92869 A6 1.93149 -0.00035 0.00000 -0.00170 -0.00170 1.92979 A7 1.91534 0.00039 0.00000 0.00334 0.00332 1.91867 A8 1.94479 -0.00091 0.00000 -0.00511 -0.00511 1.93968 A9 1.81452 0.00083 0.00000 0.00548 0.00547 1.81999 A10 1.94103 0.00002 0.00000 -0.00343 -0.00342 1.93761 A11 1.88030 -0.00006 0.00000 0.00227 0.00225 1.88255 A12 1.96280 -0.00019 0.00000 -0.00166 -0.00165 1.96116 A13 1.88552 0.00102 0.00000 0.00619 0.00620 1.89172 A14 1.88924 0.00043 0.00000 -0.00200 -0.00204 1.88720 A15 2.03513 -0.00268 0.00000 -0.01362 -0.01364 2.02149 A16 1.87241 -0.00021 0.00000 0.00511 0.00510 1.87750 A17 1.89329 0.00069 0.00000 0.00388 0.00389 1.89718 A18 1.88224 0.00090 0.00000 0.00182 0.00176 1.88400 A19 1.93580 0.00057 0.00000 0.00175 0.00171 1.93751 A20 2.02121 -0.00179 0.00000 -0.01235 -0.01237 2.00884 A21 1.88198 0.00032 0.00000 0.00038 0.00037 1.88235 A22 1.93603 0.00036 0.00000 0.00046 0.00042 1.93645 A23 1.75977 0.00011 0.00000 0.01028 0.01026 1.77004 A24 1.90980 0.00072 0.00000 0.00270 0.00268 1.91248 A25 1.93653 -0.00077 0.00000 -0.00499 -0.00500 1.93153 A26 1.91471 -0.00075 0.00000 -0.00506 -0.00507 1.90964 A27 1.92612 -0.00034 0.00000 -0.00130 -0.00131 1.92482 A28 1.90479 0.00060 0.00000 0.00216 0.00214 1.90693 A29 1.89546 0.00069 0.00000 0.00516 0.00516 1.90062 A30 1.88530 0.00062 0.00000 0.00442 0.00442 1.88972 A31 1.88715 -0.00286 0.00000 -0.01127 -0.01127 1.87588 A32 1.73895 -0.00049 0.00000 -0.00298 -0.00298 1.73597 A33 1.96928 -0.00417 0.00000 -0.01644 -0.01644 1.95284 D1 -1.12195 0.00021 0.00000 0.00341 0.00342 -1.11853 D2 1.03578 -0.00012 0.00000 -0.00213 -0.00213 1.03365 D3 -3.12917 -0.00032 0.00000 -0.00348 -0.00348 -3.13265 D4 3.07384 0.00034 0.00000 0.00563 0.00564 3.07948 D5 -1.05161 0.00001 0.00000 0.00009 0.00009 -1.05152 D6 1.06663 -0.00019 0.00000 -0.00126 -0.00127 1.06536 D7 0.97107 0.00033 0.00000 0.00539 0.00540 0.97647 D8 3.12881 0.00000 0.00000 -0.00015 -0.00015 3.12866 D9 -1.03614 -0.00020 0.00000 -0.00150 -0.00151 -1.03765 D10 1.04269 0.00029 0.00000 -0.00880 -0.00879 1.03390 D11 -0.97955 -0.00021 0.00000 -0.01700 -0.01699 -0.99653 D12 -3.10421 0.00013 0.00000 -0.00831 -0.00833 -3.11254 D13 -3.09741 0.00015 0.00000 -0.01059 -0.01058 -3.10799 D14 1.16353 -0.00035 0.00000 -0.01879 -0.01878 1.14476 D15 -0.96113 -0.00001 0.00000 -0.01011 -0.01012 -0.97125 D16 -0.98678 -0.00004 0.00000 -0.01128 -0.01127 -0.99805 D17 -3.00902 -0.00055 0.00000 -0.01948 -0.01947 -3.02848 D18 1.14950 -0.00020 0.00000 -0.01079 -0.01081 1.13869 D19 2.84358 0.00049 0.00000 0.00280 0.00280 2.84638 D20 0.81168 -0.00033 0.00000 -0.00463 -0.00463 0.80705 D21 -1.33344 -0.00019 0.00000 -0.00082 -0.00082 -1.33426 D22 -1.10190 -0.00003 0.00000 -0.02471 -0.02471 -1.12660 D23 1.12432 -0.00055 0.00000 -0.03303 -0.03303 1.09129 D24 -3.01340 -0.00061 0.00000 -0.03779 -0.03778 -3.05118 D25 1.03033 -0.00003 0.00000 -0.02308 -0.02308 1.00725 D26 -3.02664 -0.00055 0.00000 -0.03140 -0.03141 -3.05804 D27 -0.88117 -0.00061 0.00000 -0.03615 -0.03615 -0.91732 D28 3.05295 0.00055 0.00000 -0.01410 -0.01410 3.03886 D29 -1.00401 0.00003 0.00000 -0.02242 -0.02242 -1.02644 D30 1.14145 -0.00002 0.00000 -0.02717 -0.02717 1.11428 D31 0.94974 -0.00009 0.00000 -0.00231 -0.00230 0.94744 D32 -1.15628 0.00014 0.00000 0.00154 0.00153 -1.15475 D33 3.05160 0.00005 0.00000 0.00004 0.00004 3.05163 D34 -3.10734 -0.00050 0.00000 -0.00999 -0.00998 -3.11731 D35 1.06983 -0.00027 0.00000 -0.00615 -0.00615 1.06368 D36 -1.00548 -0.00036 0.00000 -0.00764 -0.00764 -1.01312 D37 -1.18100 0.00020 0.00000 0.00393 0.00394 -1.17706 D38 2.99617 0.00044 0.00000 0.00777 0.00777 3.00393 D39 0.92085 0.00034 0.00000 0.00628 0.00628 0.92713 D40 -1.13151 0.00081 0.00000 0.00919 0.00920 -1.12231 D41 3.12164 0.00000 0.00000 0.00244 0.00245 3.12408 D42 1.08068 -0.00074 0.00000 -0.00421 -0.00423 1.07645 D43 -2.20858 0.00085 0.00000 0.10016 0.10016 -2.10842 Item Value Threshold Converged? Maximum Force 0.021183 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.232078 0.001800 NO RMS Displacement 0.050663 0.001200 NO Predicted change in Energy=-1.970118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.739831 2.456699 0.974894 2 6 0 2.192320 1.711394 0.322366 3 1 0 2.260305 2.129368 -0.681937 4 1 0 3.196851 1.494872 0.680431 5 6 0 1.344847 0.452305 0.317978 6 1 0 1.334800 0.006680 1.315351 7 6 0 -0.069236 0.744187 -0.163794 8 1 0 -0.011122 1.154669 -1.173734 9 1 0 -0.495670 1.515128 0.481410 10 6 0 -1.022092 -0.437949 -0.172846 11 1 0 -0.697089 -1.195065 -0.881777 12 6 0 -1.298193 -1.048418 1.180326 13 1 0 -1.646826 -0.290309 1.880123 14 1 0 -0.386192 -1.500954 1.566076 15 1 0 -2.055929 -1.825822 1.096212 16 8 0 2.042434 -0.438654 -0.552766 17 8 0 1.541852 -1.763807 -0.306096 18 1 0 2.360709 -2.196260 -0.045509 19 8 0 -2.285400 0.006090 -0.780035 20 8 0 -2.872973 0.924432 -0.063653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089045 0.000000 3 H 1.767237 1.089930 0.000000 4 H 1.770516 1.088198 1.770805 0.000000 5 C 2.145961 1.517740 2.156487 2.155977 0.000000 6 H 2.506503 2.151142 3.058026 2.466794 1.092444 7 C 2.738983 2.507284 2.759340 3.455946 1.522146 8 H 3.062307 2.720921 2.520175 3.720854 2.134753 9 H 2.475388 2.699834 3.053861 3.697936 2.131620 10 C 4.162273 3.898379 4.198145 4.718406 2.576016 11 H 4.766675 4.271551 4.453984 4.983876 2.884916 12 C 4.643020 4.531703 5.121450 5.188799 3.159346 13 H 4.453643 4.601354 5.261621 5.299749 3.455702 14 H 4.531279 4.302874 5.023619 4.753687 2.893003 15 H 5.723854 5.581967 6.118433 6.228288 4.166628 16 O 3.287611 2.326163 2.580483 2.567485 1.427807 17 O 4.415065 3.590974 3.976713 3.785663 2.310721 18 H 4.803826 3.928543 4.373349 3.853645 2.859895 19 O 5.028692 4.916638 5.018104 5.865536 3.818826 20 O 4.970351 5.140575 5.308926 6.141810 4.261285 6 7 8 9 10 6 H 0.000000 7 C 2.168664 0.000000 8 H 3.053675 1.091720 0.000000 9 H 2.514258 1.092009 1.761880 0.000000 10 C 2.822652 1.518375 2.135479 2.125954 0.000000 11 H 3.224924 2.161111 2.465166 3.040394 1.086938 12 C 2.839738 2.555470 3.471562 2.775661 1.509959 13 H 3.049141 2.781469 3.753603 2.557570 2.150994 14 H 2.301660 2.851941 3.834002 3.207061 2.134993 15 H 3.860457 3.484180 4.268163 3.738227 2.146047 16 O 2.046688 2.451441 2.672335 3.365823 3.087987 17 O 2.409685 2.984273 3.417897 3.939934 2.889544 18 H 2.785206 3.816393 4.257605 4.712850 3.814606 19 O 4.182881 2.415766 2.578095 2.659243 1.470305 20 O 4.522088 2.811310 3.078227 2.509499 2.300819 11 12 13 14 15 11 H 0.000000 12 C 2.152928 0.000000 13 H 3.057560 1.089032 0.000000 14 H 2.486404 1.088732 1.775805 0.000000 15 H 2.481277 1.088851 1.771915 1.764747 0.000000 16 O 2.861013 3.812507 4.421719 3.393553 4.630329 17 O 2.380700 3.284370 4.137441 2.700273 3.861909 18 H 3.324435 4.025888 4.837463 3.259773 4.576837 19 O 1.993955 2.435072 2.751739 3.373782 2.632273 20 O 3.145802 2.814171 2.599481 3.837004 3.094632 16 17 18 19 20 16 O 0.000000 17 O 1.437866 0.000000 18 H 1.856822 0.962003 0.000000 19 O 4.356558 4.243231 5.193863 0.000000 20 O 5.124302 5.174562 6.093479 1.304530 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.741509 -2.452457 0.974897 2 6 0 -2.193818 -1.709130 0.319992 3 1 0 -2.261460 -2.130114 -0.683076 4 1 0 -3.198474 -1.491579 0.677082 5 6 0 -1.346396 -0.450023 0.312107 6 1 0 -1.336691 -0.001411 1.308143 7 6 0 0.067854 -0.743286 -0.168331 8 1 0 0.010084 -1.156794 -1.177056 9 1 0 0.494112 -1.512273 0.479317 10 6 0 1.020664 0.438858 -0.180616 11 1 0 0.695859 1.193833 -0.891917 12 6 0 1.296301 1.053390 1.170810 13 1 0 1.644739 0.297396 1.872988 14 1 0 0.384156 1.507041 1.554907 15 1 0 2.054031 1.830572 1.084612 16 8 0 -2.043739 0.438294 -0.561529 17 8 0 -1.543293 1.764201 -0.318668 18 1 0 -2.362252 2.197398 -0.059642 19 8 0 2.284187 -0.006943 -0.786063 20 8 0 2.871567 -0.923110 -0.066743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4844216 0.9797898 0.8139379 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 500.5572595691 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 = 500.5449516084 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002955 0.002489 0.001092 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864608675 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000264918 0.000174955 -0.000112469 2 6 -0.000159746 0.000420149 0.000989228 3 1 0.000044719 0.000059753 -0.000005959 4 1 0.000173347 0.000307691 -0.000043452 5 6 0.002765716 0.001434788 -0.002414223 6 1 -0.000082955 0.000380025 0.000307946 7 6 0.000319994 -0.000046039 0.000380619 8 1 0.000353207 0.000267585 0.000055247 9 1 -0.000197098 -0.000154960 -0.000190438 10 6 -0.002853580 0.000379564 -0.002459572 11 1 0.000283765 -0.000047621 0.000187499 12 6 0.000193571 -0.001034393 0.000954083 13 1 0.000024827 -0.000089390 0.000066917 14 1 -0.000809496 -0.000047398 -0.000021841 15 1 -0.000041162 -0.000051225 0.000308671 16 8 -0.004919344 -0.004015033 0.002433305 17 8 0.006201346 0.003200412 -0.002035545 18 1 -0.001452204 -0.001749986 0.000248347 19 8 -0.000235477 0.003174420 0.004727118 20 8 0.000125650 -0.002563295 -0.003375480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201346 RMS 0.001778458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007846023 RMS 0.001377262 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-1.97D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1564D-01 Trust test= 9.37D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00354 0.00371 0.00468 0.00479 Eigenvalues --- 0.00558 0.01159 0.03255 0.03692 0.04232 Eigenvalues --- 0.04693 0.04814 0.04933 0.05609 0.05685 Eigenvalues --- 0.05711 0.05831 0.07443 0.08046 0.08788 Eigenvalues --- 0.12544 0.15683 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.16167 0.17296 Eigenvalues --- 0.19424 0.19643 0.21997 0.23579 0.25087 Eigenvalues --- 0.29031 0.29320 0.29901 0.31050 0.33954 Eigenvalues --- 0.33974 0.33984 0.34108 0.34188 0.34220 Eigenvalues --- 0.34261 0.34295 0.34298 0.34584 0.35163 Eigenvalues --- 0.37231 0.42146 0.52596 0.58224 RFO step: Lambda=-8.05198961D-04 EMin= 3.00334005D-03 Quartic linear search produced a step of -0.05340. Iteration 1 RMS(Cart)= 0.04523470 RMS(Int)= 0.00065212 Iteration 2 RMS(Cart)= 0.00097528 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 -0.00006 0.00062 -0.00330 -0.00268 2.05531 R2 2.05967 0.00003 0.00057 -0.00281 -0.00224 2.05743 R3 2.05640 0.00008 0.00063 -0.00295 -0.00232 2.05407 R4 2.86811 0.00098 0.00122 -0.00307 -0.00185 2.86626 R5 2.06442 0.00013 0.00049 -0.00216 -0.00166 2.06276 R6 2.87644 0.00239 0.00134 0.00101 0.00235 2.87878 R7 2.69816 0.00112 0.00125 -0.00367 -0.00242 2.69574 R8 2.06305 0.00007 0.00058 -0.00273 -0.00216 2.06089 R9 2.06360 -0.00014 0.00053 -0.00308 -0.00255 2.06105 R10 2.86931 0.00229 0.00136 0.00051 0.00187 2.87118 R11 2.05402 0.00000 0.00049 -0.00248 -0.00199 2.05202 R12 2.85341 0.00178 0.00119 -0.00049 0.00070 2.85411 R13 2.77847 -0.00028 0.00156 -0.00869 -0.00713 2.77134 R14 2.05797 -0.00003 0.00057 -0.00295 -0.00239 2.05558 R15 2.05740 -0.00067 0.00053 -0.00454 -0.00401 2.05340 R16 2.05763 0.00004 0.00064 -0.00313 -0.00249 2.05514 R17 2.71717 -0.00330 0.00252 -0.02133 -0.01881 2.69836 R18 1.81792 -0.00038 0.00119 -0.00674 -0.00555 1.81238 R19 2.46520 -0.00371 0.00183 -0.01503 -0.01320 2.45200 A1 1.89186 -0.00020 -0.00012 -0.00091 -0.00102 1.89083 A2 1.89923 -0.00034 -0.00020 -0.00035 -0.00055 1.89868 A3 1.91502 0.00040 0.00013 0.00189 0.00202 1.91704 A4 1.89855 -0.00022 -0.00021 -0.00059 -0.00079 1.89776 A5 1.92869 -0.00008 0.00029 -0.00226 -0.00197 1.92672 A6 1.92979 0.00042 0.00009 0.00215 0.00224 1.93203 A7 1.91867 -0.00004 -0.00018 -0.00686 -0.00707 1.91160 A8 1.93968 -0.00092 0.00027 -0.00674 -0.00649 1.93319 A9 1.81999 -0.00024 -0.00029 0.00146 0.00119 1.82118 A10 1.93761 0.00004 0.00018 -0.00219 -0.00209 1.93552 A11 1.88255 -0.00017 -0.00012 0.00381 0.00369 1.88623 A12 1.96116 0.00132 0.00009 0.01075 0.01084 1.97200 A13 1.89172 -0.00171 -0.00033 -0.00558 -0.00597 1.88575 A14 1.88720 -0.00079 0.00011 -0.00268 -0.00255 1.88466 A15 2.02149 0.00410 0.00073 0.01562 0.01634 2.03783 A16 1.87750 0.00054 -0.00027 -0.00274 -0.00303 1.87448 A17 1.89718 -0.00066 -0.00021 0.00195 0.00173 1.89891 A18 1.88400 -0.00165 -0.00009 -0.00772 -0.00780 1.87620 A19 1.93751 -0.00043 -0.00009 -0.00304 -0.00313 1.93439 A20 2.00884 0.00082 0.00066 0.00179 0.00244 2.01129 A21 1.88235 0.00015 -0.00002 0.00300 0.00298 1.88532 A22 1.93645 -0.00022 -0.00002 -0.00273 -0.00275 1.93371 A23 1.77004 0.00010 -0.00055 0.00137 0.00083 1.77087 A24 1.91248 -0.00052 -0.00014 -0.00022 -0.00037 1.91211 A25 1.93153 0.00001 0.00027 -0.00126 -0.00099 1.93053 A26 1.90964 0.00049 0.00027 0.00172 0.00199 1.91163 A27 1.92482 0.00032 0.00007 0.00123 0.00130 1.92612 A28 1.90693 -0.00020 -0.00011 -0.00007 -0.00019 1.90674 A29 1.90062 -0.00022 -0.00028 -0.00028 -0.00056 1.90006 A30 1.88972 -0.00042 -0.00024 -0.00136 -0.00160 1.88813 A31 1.87588 0.00785 0.00060 0.02655 0.02715 1.90303 A32 1.73597 0.00410 0.00016 0.02331 0.02347 1.75944 A33 1.95284 0.00504 0.00088 0.01455 0.01543 1.96827 D1 -1.11853 0.00004 -0.00018 0.00466 0.00446 -1.11407 D2 1.03365 -0.00056 0.00011 -0.00757 -0.00745 1.02621 D3 -3.13265 0.00039 0.00019 0.00260 0.00278 -3.12987 D4 3.07948 0.00009 -0.00030 0.00599 0.00568 3.08516 D5 -1.05152 -0.00051 0.00000 -0.00624 -0.00623 -1.05775 D6 1.06536 0.00043 0.00007 0.00393 0.00400 1.06936 D7 0.97647 0.00014 -0.00029 0.00680 0.00649 0.98297 D8 3.12866 -0.00046 0.00001 -0.00543 -0.00541 3.12325 D9 -1.03765 0.00048 0.00008 0.00474 0.00482 -1.03283 D10 1.03390 -0.00010 0.00047 0.03325 0.03372 1.06762 D11 -0.99653 0.00059 0.00091 0.04086 0.04175 -0.95478 D12 -3.11254 0.00057 0.00044 0.04238 0.04280 -3.06974 D13 -3.10799 -0.00077 0.00057 0.01816 0.01874 -3.08925 D14 1.14476 -0.00008 0.00100 0.02577 0.02677 1.17153 D15 -0.97125 -0.00010 0.00054 0.02729 0.02782 -0.94343 D16 -0.99805 -0.00004 0.00060 0.02897 0.02959 -0.96846 D17 -3.02848 0.00065 0.00104 0.03658 0.03762 -2.99086 D18 1.13869 0.00063 0.00058 0.03810 0.03867 1.17737 D19 2.84638 -0.00040 -0.00015 -0.03980 -0.03996 2.80642 D20 0.80705 -0.00016 0.00025 -0.03439 -0.03413 0.77292 D21 -1.33426 -0.00095 0.00004 -0.04124 -0.04120 -1.37546 D22 -1.12660 0.00022 0.00132 0.01386 0.01515 -1.11145 D23 1.09129 0.00022 0.00176 0.00891 0.01065 1.10194 D24 -3.05118 0.00022 0.00202 0.01213 0.01413 -3.03705 D25 1.00725 0.00034 0.00123 0.01907 0.02031 1.02756 D26 -3.05804 0.00035 0.00168 0.01412 0.01581 -3.04223 D27 -0.91732 0.00035 0.00193 0.01734 0.01929 -0.89803 D28 3.03886 -0.00025 0.00075 0.01271 0.01347 3.05233 D29 -1.02644 -0.00025 0.00120 0.00776 0.00897 -1.01747 D30 1.11428 -0.00025 0.00145 0.01098 0.01245 1.12673 D31 0.94744 0.00014 0.00012 -0.00826 -0.00813 0.93931 D32 -1.15475 0.00006 -0.00008 -0.00847 -0.00856 -1.16331 D33 3.05163 0.00008 0.00000 -0.00862 -0.00862 3.04301 D34 -3.11731 0.00004 0.00053 -0.01336 -0.01283 -3.13014 D35 1.06368 -0.00004 0.00033 -0.01358 -0.01325 1.05043 D36 -1.01312 -0.00002 0.00041 -0.01373 -0.01332 -1.02644 D37 -1.17706 -0.00024 -0.00021 -0.01328 -0.01349 -1.19056 D38 3.00393 -0.00032 -0.00041 -0.01350 -0.01392 2.99002 D39 0.92713 -0.00030 -0.00034 -0.01365 -0.01398 0.91315 D40 -1.12231 -0.00043 -0.00049 -0.00676 -0.00725 -1.12956 D41 3.12408 -0.00005 -0.00013 -0.00516 -0.00529 3.11879 D42 1.07645 0.00036 0.00023 -0.00266 -0.00243 1.07402 D43 -2.10842 0.00011 -0.00535 0.05571 0.05036 -2.05806 Item Value Threshold Converged? Maximum Force 0.007846 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.214389 0.001800 NO RMS Displacement 0.045046 0.001200 NO Predicted change in Energy=-4.185021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.718471 2.427567 1.000364 2 6 0 2.180810 1.703122 0.333767 3 1 0 2.241410 2.142479 -0.660544 4 1 0 3.188105 1.496308 0.686025 5 6 0 1.353065 0.432570 0.300616 6 1 0 1.349257 -0.026339 1.291021 7 6 0 -0.066579 0.724970 -0.168236 8 1 0 -0.011699 1.130763 -1.179019 9 1 0 -0.479563 1.503829 0.473916 10 6 0 -1.043020 -0.439059 -0.160286 11 1 0 -0.728202 -1.211949 -0.855032 12 6 0 -1.333112 -1.026988 1.200335 13 1 0 -1.659231 -0.252176 1.890662 14 1 0 -0.435948 -1.499870 1.590471 15 1 0 -2.111153 -1.783352 1.127603 16 8 0 2.065371 -0.430350 -0.584239 17 8 0 1.649165 -1.777169 -0.356673 18 1 0 2.474159 -2.174644 -0.071701 19 8 0 -2.294409 0.014264 -0.776105 20 8 0 -2.883671 0.944614 -0.089926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087625 0.000000 3 H 1.764470 1.088743 0.000000 4 H 1.768015 1.086969 1.768337 0.000000 5 C 2.145503 1.516761 2.153317 2.155795 0.000000 6 H 2.498491 2.144494 3.050953 2.462892 1.091565 7 C 2.729628 2.501908 2.752910 3.452201 1.523387 8 H 3.070000 2.724557 2.523666 3.721661 2.130581 9 H 2.441679 2.671506 3.016383 3.673805 2.129826 10 C 4.146142 3.902065 4.207384 4.729092 2.591022 11 H 4.761805 4.286402 4.484263 5.004696 2.893379 12 C 4.613686 4.533441 5.126948 5.203166 3.186746 13 H 4.402559 4.581815 5.240041 5.291976 3.474342 14 H 4.518242 4.322718 5.049953 4.788410 2.932340 15 H 5.693334 5.586289 6.128166 6.247663 4.194642 16 O 3.286183 2.325460 2.579974 2.566343 1.426526 17 O 4.418842 3.587727 3.975769 3.764467 2.324360 18 H 4.785471 3.909927 4.363309 3.815725 2.862348 19 O 5.008301 4.910361 5.011617 5.864489 3.826013 20 O 4.956571 5.138465 5.294048 6.145969 4.285400 6 7 8 9 10 6 H 0.000000 7 C 2.167600 0.000000 8 H 3.048308 1.090578 0.000000 9 H 2.520647 1.090659 1.757915 0.000000 10 C 2.828360 1.519364 2.136769 2.120026 0.000000 11 H 3.213574 2.158956 2.471162 3.033707 1.085883 12 C 2.864371 2.558603 3.473232 2.767899 1.510332 13 H 3.075967 2.780363 3.748309 2.546044 2.149658 14 H 2.334078 2.859965 3.843213 3.204810 2.135183 15 H 3.884358 3.485852 4.268521 3.727593 2.146320 16 O 2.047595 2.460291 2.665531 3.367110 3.137181 17 O 2.422859 3.039734 3.448302 3.998289 3.012801 18 H 2.781660 3.856479 4.281513 4.749036 3.923092 19 O 4.189387 2.416161 2.572872 2.659891 1.466529 20 O 4.557132 2.826727 3.077174 2.531872 2.303801 11 12 13 14 15 11 H 0.000000 12 C 2.150503 0.000000 13 H 3.053984 1.087768 0.000000 14 H 2.479677 1.086612 1.772929 0.000000 15 H 2.483928 1.087531 1.769461 1.760943 0.000000 16 O 2.913464 3.884631 4.475437 3.482791 4.712150 17 O 2.493935 3.446885 4.280374 2.866350 4.042660 18 H 3.434459 4.174985 4.963030 3.418605 4.755683 19 O 1.990686 2.431998 2.754286 3.368555 2.624712 20 O 3.143596 2.820678 2.618070 3.845853 3.085605 16 17 18 19 20 16 O 0.000000 17 O 1.427913 0.000000 18 H 1.863428 0.959068 0.000000 19 O 4.386590 4.351658 5.294029 0.000000 20 O 5.160222 5.293946 6.199713 1.297545 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664080 -2.463019 0.993965 2 6 0 -2.143521 -1.741291 0.336565 3 1 0 -2.203587 -2.173565 -0.660878 4 1 0 -3.151708 -1.554756 0.697489 5 6 0 -1.338017 -0.456411 0.308114 6 1 0 -1.335097 -0.005538 1.302206 7 6 0 0.083095 -0.720453 -0.172960 8 1 0 0.028055 -1.118937 -1.186637 9 1 0 0.513954 -1.497239 0.459891 10 6 0 1.039394 0.460158 -0.162219 11 1 0 0.706415 1.233096 -0.848391 12 6 0 1.328947 1.041973 1.201143 13 1 0 1.673227 0.267343 1.882802 14 1 0 0.426563 1.496121 1.601364 15 1 0 2.093324 1.812220 1.129233 16 8 0 -2.071309 0.401218 -0.564659 17 8 0 -1.676739 1.753136 -0.328927 18 1 0 -2.506413 2.133989 -0.034984 19 8 0 2.294009 0.033506 -0.790406 20 8 0 2.904034 -0.892056 -0.115998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4781773 0.9561299 0.8007827 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 498.5946471773 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 = 498.5823898017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.003879 -0.003228 -0.009167 Ang= -1.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864744406 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000229015 0.000657466 0.000471824 2 6 0.000134936 0.000458935 0.000161085 3 1 0.000236698 0.000534652 -0.000780642 4 1 0.000850855 -0.000077842 0.000164677 5 6 0.000768702 -0.000194687 0.000375484 6 1 -0.000140642 -0.000744097 0.000772262 7 6 -0.000240240 -0.000234224 0.000135213 8 1 -0.000040139 0.000284291 -0.000851664 9 1 -0.000252913 0.000810712 0.000366035 10 6 0.000038912 0.000031793 -0.000814066 11 1 0.000682364 -0.001069182 -0.000698500 12 6 0.000288096 0.000042092 0.000088443 13 1 -0.000211610 0.000459383 0.000746052 14 1 0.001026376 -0.000569738 0.000503313 15 1 -0.000632374 -0.000616098 0.000025369 16 8 -0.000508142 -0.000634603 -0.000409427 17 8 -0.003579417 0.001774928 -0.000881143 18 1 0.002168702 -0.001035587 0.001049140 19 8 0.000586301 -0.001434188 -0.001598279 20 8 -0.000947451 0.001555994 0.001174825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579417 RMS 0.000881102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660531 RMS 0.000959579 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-04 DEPred=-4.19D-04 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.55D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00366 0.00371 0.00429 0.00480 Eigenvalues --- 0.00558 0.01343 0.03203 0.03610 0.04405 Eigenvalues --- 0.04677 0.04805 0.04933 0.05599 0.05684 Eigenvalues --- 0.05702 0.05816 0.07471 0.08044 0.08945 Eigenvalues --- 0.12695 0.14114 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.16866 0.17389 Eigenvalues --- 0.19625 0.19793 0.22133 0.24727 0.27869 Eigenvalues --- 0.29205 0.29568 0.29816 0.30995 0.33972 Eigenvalues --- 0.33980 0.34057 0.34186 0.34215 0.34223 Eigenvalues --- 0.34264 0.34280 0.34298 0.34594 0.36892 Eigenvalues --- 0.37171 0.43273 0.53900 0.58225 RFO step: Lambda=-2.30372127D-04 EMin= 3.24026941D-03 Quartic linear search produced a step of -0.40469. Iteration 1 RMS(Cart)= 0.05181082 RMS(Int)= 0.00077412 Iteration 2 RMS(Cart)= 0.00110244 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00082 0.00109 -0.00015 0.00094 2.05625 R2 2.05743 0.00094 0.00091 0.00033 0.00124 2.05866 R3 2.05407 0.00086 0.00094 0.00016 0.00110 2.05517 R4 2.86626 0.00186 0.00075 0.00295 0.00370 2.86997 R5 2.06276 0.00101 0.00067 0.00082 0.00149 2.06425 R6 2.87878 -0.00013 -0.00095 0.00202 0.00107 2.87986 R7 2.69574 -0.00087 0.00098 -0.00226 -0.00128 2.69446 R8 2.06089 0.00089 0.00087 0.00032 0.00119 2.06208 R9 2.06105 0.00089 0.00103 0.00002 0.00105 2.06210 R10 2.87118 0.00068 -0.00076 0.00329 0.00253 2.87371 R11 2.05202 0.00140 0.00081 0.00120 0.00200 2.05402 R12 2.85411 0.00140 -0.00029 0.00373 0.00345 2.85756 R13 2.77134 0.00052 0.00289 -0.00319 -0.00030 2.77104 R14 2.05558 0.00087 0.00097 0.00010 0.00106 2.05665 R15 2.05340 0.00128 0.00162 -0.00035 0.00127 2.05467 R16 2.05514 0.00088 0.00101 0.00009 0.00110 2.05623 R17 2.69836 -0.00025 0.00761 -0.01193 -0.00431 2.69405 R18 1.81238 0.00260 0.00224 -0.00036 0.00188 1.81426 R19 2.45200 0.00217 0.00534 -0.00607 -0.00073 2.45128 A1 1.89083 -0.00020 0.00041 -0.00122 -0.00080 1.89003 A2 1.89868 -0.00011 0.00022 -0.00081 -0.00059 1.89809 A3 1.91704 0.00019 -0.00082 0.00225 0.00143 1.91847 A4 1.89776 -0.00023 0.00032 -0.00173 -0.00141 1.89635 A5 1.92672 0.00029 0.00080 -0.00019 0.00061 1.92733 A6 1.93203 0.00004 -0.00091 0.00159 0.00068 1.93272 A7 1.91160 -0.00039 0.00286 -0.00032 0.00256 1.91416 A8 1.93319 0.00171 0.00263 0.00289 0.00554 1.93873 A9 1.82118 0.00137 -0.00048 0.00698 0.00651 1.82769 A10 1.93552 -0.00021 0.00085 -0.00407 -0.00323 1.93229 A11 1.88623 0.00027 -0.00149 -0.00144 -0.00297 1.88326 A12 1.97200 -0.00267 -0.00439 -0.00346 -0.00788 1.96412 A13 1.88575 0.00130 0.00242 -0.00294 -0.00051 1.88524 A14 1.88466 0.00090 0.00103 0.00187 0.00290 1.88756 A15 2.03783 -0.00366 -0.00661 0.00125 -0.00536 2.03246 A16 1.87448 -0.00058 0.00123 -0.00092 0.00032 1.87479 A17 1.89891 0.00065 -0.00070 -0.00054 -0.00125 1.89766 A18 1.87620 0.00155 0.00316 0.00116 0.00432 1.88052 A19 1.93439 0.00013 0.00127 -0.00362 -0.00237 1.93202 A20 2.01129 -0.00056 -0.00099 0.00035 -0.00065 2.01064 A21 1.88532 0.00012 -0.00120 0.00369 0.00248 1.88780 A22 1.93371 -0.00009 0.00111 -0.00416 -0.00305 1.93065 A23 1.77087 -0.00006 -0.00034 0.00155 0.00122 1.77209 A24 1.91211 0.00054 0.00015 0.00271 0.00287 1.91498 A25 1.93053 0.00033 0.00040 0.00074 0.00114 1.93167 A26 1.91163 -0.00001 -0.00080 0.00133 0.00053 1.91216 A27 1.92612 0.00006 -0.00053 0.00116 0.00063 1.92675 A28 1.90674 -0.00017 0.00008 -0.00086 -0.00079 1.90596 A29 1.90006 -0.00016 0.00023 -0.00084 -0.00062 1.89944 A30 1.88813 -0.00006 0.00065 -0.00161 -0.00096 1.88716 A31 1.90303 -0.00345 -0.01099 0.01092 -0.00007 1.90296 A32 1.75944 0.00005 -0.00950 0.01614 0.00665 1.76609 A33 1.96827 -0.00012 -0.00624 0.01067 0.00443 1.97270 D1 -1.11407 0.00010 -0.00180 0.00319 0.00139 -1.11268 D2 1.02621 0.00071 0.00301 -0.00023 0.00277 1.02898 D3 -3.12987 -0.00074 -0.00113 0.00140 0.00028 -3.12958 D4 3.08516 0.00005 -0.00230 0.00340 0.00110 3.08626 D5 -1.05775 0.00066 0.00252 -0.00003 0.00248 -1.05527 D6 1.06936 -0.00079 -0.00162 0.00161 -0.00001 1.06936 D7 0.98297 0.00012 -0.00263 0.00465 0.00202 0.98499 D8 3.12325 0.00073 0.00219 0.00122 0.00340 3.12664 D9 -1.03283 -0.00072 -0.00195 0.00286 0.00091 -1.03192 D10 1.06762 0.00033 -0.01365 -0.03236 -0.04601 1.02161 D11 -0.95478 -0.00013 -0.01690 -0.03073 -0.04763 -1.00241 D12 -3.06974 -0.00037 -0.01732 -0.03458 -0.05189 -3.12163 D13 -3.08925 0.00087 -0.00758 -0.03357 -0.04117 -3.13043 D14 1.17153 0.00040 -0.01084 -0.03194 -0.04279 1.12875 D15 -0.94343 0.00017 -0.01126 -0.03579 -0.04705 -0.99048 D16 -0.96846 -0.00083 -0.01198 -0.04086 -0.05283 -1.02129 D17 -2.99086 -0.00129 -0.01523 -0.03924 -0.05445 -3.04531 D18 1.17737 -0.00152 -0.01565 -0.04308 -0.05871 1.11865 D19 2.80642 0.00051 0.01617 0.01935 0.03553 2.84195 D20 0.77292 0.00016 0.01381 0.01692 0.03074 0.80366 D21 -1.37546 0.00201 0.01667 0.02545 0.04211 -1.33335 D22 -1.11145 0.00017 -0.00613 -0.00281 -0.00894 -1.12039 D23 1.10194 -0.00029 -0.00431 -0.01143 -0.01573 1.08621 D24 -3.03705 0.00012 -0.00572 -0.00481 -0.01052 -3.04757 D25 1.02756 -0.00022 -0.00822 -0.00627 -0.01450 1.01306 D26 -3.04223 -0.00069 -0.00640 -0.01489 -0.02129 -3.06353 D27 -0.89803 -0.00028 -0.00781 -0.00827 -0.01608 -0.91411 D28 3.05233 0.00026 -0.00545 -0.00702 -0.01247 3.03985 D29 -1.01747 -0.00020 -0.00363 -0.01564 -0.01926 -1.03673 D30 1.12673 0.00021 -0.00504 -0.00901 -0.01405 1.11268 D31 0.93931 0.00014 0.00329 -0.00214 0.00115 0.94045 D32 -1.16331 0.00015 0.00346 -0.00240 0.00106 -1.16224 D33 3.04301 0.00020 0.00349 -0.00196 0.00153 3.04454 D34 -3.13014 -0.00022 0.00519 -0.01049 -0.00529 -3.13544 D35 1.05043 -0.00021 0.00536 -0.01074 -0.00538 1.04505 D36 -1.02644 -0.00016 0.00539 -0.01030 -0.00491 -1.03135 D37 -1.19056 -0.00004 0.00546 -0.00935 -0.00390 -1.19445 D38 2.99002 -0.00003 0.00563 -0.00961 -0.00398 2.98604 D39 0.91315 0.00001 0.00566 -0.00917 -0.00351 0.90964 D40 -1.12956 0.00015 0.00294 -0.00419 -0.00125 -1.13081 D41 3.11879 -0.00002 0.00214 -0.00228 -0.00014 3.11865 D42 1.07402 -0.00011 0.00098 0.00056 0.00155 1.07556 D43 -2.05806 0.00051 -0.02038 0.07606 0.05567 -2.00238 Item Value Threshold Converged? Maximum Force 0.003661 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.225998 0.001800 NO RMS Displacement 0.052009 0.001200 NO Predicted change in Energy=-2.004880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.752045 2.462528 0.963011 2 6 0 2.198618 1.714620 0.310924 3 1 0 2.259285 2.129926 -0.694375 4 1 0 3.206179 1.502358 0.660970 5 6 0 1.351740 0.453945 0.313427 6 1 0 1.345403 0.017170 1.314637 7 6 0 -0.068293 0.746599 -0.155935 8 1 0 -0.011407 1.169032 -1.160450 9 1 0 -0.491085 1.512028 0.496842 10 6 0 -1.031473 -0.430032 -0.174897 11 1 0 -0.707487 -1.180173 -0.891672 12 6 0 -1.302267 -1.062224 1.171811 13 1 0 -1.632713 -0.312913 1.888612 14 1 0 -0.395356 -1.534881 1.540997 15 1 0 -2.071036 -1.827239 1.083883 16 8 0 2.039122 -0.445957 -0.553016 17 8 0 1.565682 -1.770056 -0.318420 18 1 0 2.354566 -2.190721 0.031473 19 8 0 -2.292398 0.021006 -0.772289 20 8 0 -2.895899 0.923573 -0.062512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088122 0.000000 3 H 1.764892 1.089398 0.000000 4 H 1.768520 1.087551 1.768449 0.000000 5 C 2.148629 1.518720 2.155972 2.158449 0.000000 6 H 2.503752 2.148663 3.055332 2.468918 1.092353 7 C 2.740452 2.508766 2.760639 3.458420 1.523955 8 H 3.048275 2.710501 2.509300 3.712349 2.131157 9 H 2.480402 2.703722 3.060283 3.700918 2.132882 10 C 4.172495 3.907563 4.201468 4.731861 2.588355 11 H 4.770578 4.274519 4.449429 4.992339 2.891889 12 C 4.668650 4.550624 5.133919 5.211921 3.174798 13 H 4.473969 4.612926 5.271332 5.311986 3.460671 14 H 4.574350 4.336016 5.047259 4.792737 2.917996 15 H 5.747404 5.601087 6.129685 6.254125 4.184830 16 O 3.292420 2.332364 2.589136 2.575211 1.425847 17 O 4.426235 3.597172 3.978981 3.789344 2.321892 18 H 4.783672 3.918431 4.382229 3.841920 2.842432 19 O 5.032873 4.920458 5.017114 5.872222 3.827003 20 O 5.002345 5.169073 5.332022 6.172016 4.290025 6 7 8 9 10 6 H 0.000000 7 C 2.166376 0.000000 8 H 3.048569 1.091208 0.000000 9 H 2.505211 1.091216 1.759077 0.000000 10 C 2.840465 1.520703 2.137488 2.124818 0.000000 11 H 3.242805 2.159243 2.464859 3.036898 1.086943 12 C 2.862803 2.560750 3.476242 2.782153 1.512157 13 H 3.050832 2.783909 3.757869 2.563348 2.152505 14 H 2.343148 2.862115 3.841403 3.222279 2.137669 15 H 3.889363 3.488951 4.272791 3.740531 2.148815 16 O 2.045449 2.453785 2.679894 3.367174 3.093830 17 O 2.430962 3.004968 3.440125 3.958159 2.926001 18 H 2.745852 3.812246 4.278603 4.693043 3.822025 19 O 4.193908 2.419302 2.582935 2.660558 1.466371 20 O 4.550467 2.834679 3.096129 2.538166 2.306721 11 12 13 14 15 11 H 0.000000 12 C 2.150729 0.000000 13 H 3.055841 1.088332 0.000000 14 H 2.478129 1.087286 1.773442 0.000000 15 H 2.486118 1.088111 1.769999 1.761344 0.000000 16 O 2.863149 3.810471 4.411533 3.390771 4.634737 17 O 2.417412 3.308617 4.150180 2.712638 3.898134 18 H 3.354038 3.993282 4.782627 3.204818 4.563512 19 O 1.992241 2.435830 2.761717 3.372068 2.628761 20 O 3.146808 2.829595 2.632760 3.855899 3.092182 16 17 18 19 20 16 O 0.000000 17 O 1.425630 0.000000 18 H 1.866905 0.960063 0.000000 19 O 4.362133 4.277696 5.208843 0.000000 20 O 5.144963 5.217934 6.105330 1.297160 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.746008 -2.459524 0.976687 2 6 0 -2.195475 -1.717504 0.319879 3 1 0 -2.255888 -2.139959 -0.682453 4 1 0 -3.203323 -1.505842 0.669462 5 6 0 -1.352390 -0.454306 0.312777 6 1 0 -1.346375 -0.010575 1.310926 7 6 0 0.068051 -0.745949 -0.155979 8 1 0 0.011440 -1.175513 -1.157481 9 1 0 0.493790 -1.505556 0.501665 10 6 0 1.027668 0.433408 -0.184079 11 1 0 0.700717 1.177579 -0.905714 12 6 0 1.297893 1.075742 1.157935 13 1 0 1.631302 0.332421 1.879584 14 1 0 0.389931 1.548227 1.524750 15 1 0 2.064271 1.842432 1.063924 16 8 0 -2.043334 0.437493 -0.559193 17 8 0 -1.573647 1.764603 -0.334269 18 1 0 -2.363445 2.185318 0.013494 19 8 0 2.289352 -0.017980 -0.779602 20 8 0 2.896268 -0.913784 -0.064191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4798849 0.9719482 0.8065934 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 499.8371180641 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 = 499.8247868720 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.006857 0.003283 0.007643 Ang= 1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864890691 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000343317 0.000186010 0.000332707 2 6 -0.000099237 -0.000584925 -0.000410103 3 1 0.000104657 0.000200223 -0.000432215 4 1 0.000468226 -0.000139452 0.000162403 5 6 -0.000604178 -0.000480769 0.000753829 6 1 -0.000107095 -0.000102945 0.000782787 7 6 -0.000256895 0.000312885 -0.000027244 8 1 -0.000202911 0.000170716 -0.000543629 9 1 -0.000169249 0.000474714 0.000311481 10 6 0.000318375 -0.000400741 0.000117781 11 1 -0.000126742 -0.000099302 -0.000235791 12 6 -0.000115512 0.000338970 0.000172411 13 1 -0.000256447 0.000323822 0.000435909 14 1 0.000342766 -0.000087976 0.000064449 15 1 -0.000480405 -0.000263556 -0.000094360 16 8 0.001445517 0.000338810 -0.001219586 17 8 -0.001829041 0.000406669 -0.000517990 18 1 0.001683666 -0.000420739 0.000672988 19 8 0.000837755 -0.001826474 -0.002075164 20 8 -0.000609933 0.001654060 0.001749339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075164 RMS 0.000715649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391845 RMS 0.000479946 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.46D-04 DEPred=-2.00D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3456D-01 Trust test= 7.30D-01 RLast= 1.78D-01 DXMaxT set to 5.35D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00333 0.00371 0.00395 0.00446 0.00479 Eigenvalues --- 0.00558 0.01378 0.03233 0.03866 0.04368 Eigenvalues --- 0.04656 0.04822 0.05287 0.05602 0.05679 Eigenvalues --- 0.05691 0.05811 0.07738 0.08024 0.08905 Eigenvalues --- 0.12661 0.15411 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16149 0.17408 0.17788 Eigenvalues --- 0.19663 0.19730 0.22803 0.25912 0.27553 Eigenvalues --- 0.28999 0.29214 0.30041 0.31334 0.33972 Eigenvalues --- 0.33978 0.34066 0.34186 0.34216 0.34243 Eigenvalues --- 0.34263 0.34297 0.34521 0.34706 0.35551 Eigenvalues --- 0.37229 0.43468 0.53536 0.60186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.98691414D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72869 0.27131 Iteration 1 RMS(Cart)= 0.02307605 RMS(Int)= 0.00013490 Iteration 2 RMS(Cart)= 0.00021714 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 0.00047 -0.00025 0.00146 0.00120 2.05746 R2 2.05866 0.00048 -0.00034 0.00155 0.00121 2.05987 R3 2.05517 0.00051 -0.00030 0.00155 0.00125 2.05643 R4 2.86997 -0.00021 -0.00100 0.00143 0.00042 2.87039 R5 2.06425 0.00076 -0.00040 0.00203 0.00162 2.06587 R6 2.87986 0.00082 -0.00029 0.00188 0.00159 2.88144 R7 2.69446 0.00107 0.00035 0.00133 0.00168 2.69614 R8 2.06208 0.00056 -0.00032 0.00164 0.00132 2.06340 R9 2.06210 0.00059 -0.00029 0.00167 0.00138 2.06348 R10 2.87371 0.00034 -0.00069 0.00161 0.00092 2.87463 R11 2.05402 0.00019 -0.00054 0.00135 0.00081 2.05483 R12 2.85756 0.00048 -0.00094 0.00230 0.00136 2.85892 R13 2.77104 -0.00012 0.00008 0.00058 0.00067 2.77171 R14 2.05665 0.00059 -0.00029 0.00165 0.00137 2.05801 R15 2.05467 0.00035 -0.00035 0.00152 0.00117 2.05585 R16 2.05623 0.00053 -0.00030 0.00160 0.00131 2.05754 R17 2.69405 0.00008 0.00117 0.00057 0.00174 2.69579 R18 1.81426 0.00181 -0.00051 0.00331 0.00280 1.81706 R19 2.45128 0.00239 0.00020 0.00337 0.00356 2.45484 A1 1.89003 0.00009 0.00022 0.00013 0.00035 1.89038 A2 1.89809 0.00013 0.00016 0.00004 0.00020 1.89829 A3 1.91847 -0.00032 -0.00039 -0.00076 -0.00115 1.91732 A4 1.89635 -0.00003 0.00038 -0.00046 -0.00008 1.89627 A5 1.92733 0.00016 -0.00017 0.00111 0.00094 1.92827 A6 1.93272 -0.00003 -0.00019 -0.00006 -0.00024 1.93247 A7 1.91416 0.00012 -0.00069 0.00072 0.00002 1.91418 A8 1.93873 -0.00019 -0.00150 0.00095 -0.00055 1.93817 A9 1.82769 -0.00087 -0.00177 -0.00156 -0.00333 1.82435 A10 1.93229 -0.00008 0.00088 -0.00010 0.00078 1.93307 A11 1.88326 0.00024 0.00081 0.00184 0.00266 1.88592 A12 1.96412 0.00076 0.00214 -0.00184 0.00030 1.96442 A13 1.88524 -0.00009 0.00014 0.00094 0.00109 1.88633 A14 1.88756 -0.00010 -0.00079 0.00095 0.00017 1.88772 A15 2.03246 0.00052 0.00146 -0.00222 -0.00077 2.03169 A16 1.87479 0.00005 -0.00009 -0.00021 -0.00030 1.87449 A17 1.89766 -0.00014 0.00034 -0.00048 -0.00013 1.89753 A18 1.88052 -0.00026 -0.00117 0.00113 -0.00004 1.88048 A19 1.93202 0.00013 0.00064 0.00142 0.00206 1.93408 A20 2.01064 0.00002 0.00018 -0.00079 -0.00062 2.01003 A21 1.88780 -0.00026 -0.00067 -0.00167 -0.00234 1.88546 A22 1.93065 0.00015 0.00083 0.00146 0.00229 1.93294 A23 1.77209 0.00001 -0.00033 0.00012 -0.00021 1.77188 A24 1.91498 -0.00007 -0.00078 -0.00054 -0.00132 1.91366 A25 1.93167 0.00017 -0.00031 0.00111 0.00080 1.93247 A26 1.91216 -0.00011 -0.00014 -0.00021 -0.00035 1.91181 A27 1.92675 -0.00013 -0.00017 -0.00038 -0.00055 1.92620 A28 1.90596 0.00000 0.00021 -0.00015 0.00006 1.90602 A29 1.89944 -0.00007 0.00017 -0.00069 -0.00052 1.89892 A30 1.88716 0.00014 0.00026 0.00030 0.00057 1.88773 A31 1.90296 -0.00021 0.00002 -0.00313 -0.00311 1.89985 A32 1.76609 -0.00076 -0.00180 -0.00218 -0.00398 1.76210 A33 1.97270 -0.00164 -0.00120 -0.00320 -0.00441 1.96829 D1 -1.11268 0.00002 -0.00038 0.00023 -0.00015 -1.11283 D2 1.02898 -0.00012 -0.00075 0.00123 0.00048 1.02946 D3 -3.12958 0.00015 -0.00008 -0.00142 -0.00150 -3.13109 D4 3.08626 0.00001 -0.00030 -0.00015 -0.00045 3.08581 D5 -1.05527 -0.00014 -0.00067 0.00086 0.00019 -1.05508 D6 1.06936 0.00014 0.00000 -0.00180 -0.00180 1.06756 D7 0.98499 -0.00003 -0.00055 -0.00026 -0.00081 0.98418 D8 3.12664 -0.00018 -0.00092 0.00075 -0.00017 3.12647 D9 -1.03192 0.00009 -0.00025 -0.00191 -0.00216 -1.03407 D10 1.02161 -0.00012 0.01248 0.01188 0.02436 1.04597 D11 -1.00241 -0.00007 0.01292 0.01113 0.02406 -0.97835 D12 -3.12163 0.00000 0.01408 0.01043 0.02451 -3.09712 D13 -3.13043 -0.00015 0.01117 0.01337 0.02455 -3.10588 D14 1.12875 -0.00011 0.01161 0.01263 0.02425 1.15299 D15 -0.99048 -0.00004 0.01277 0.01193 0.02470 -0.96578 D16 -1.02129 0.00062 0.01433 0.01440 0.02873 -0.99257 D17 -3.04531 0.00066 0.01477 0.01366 0.02842 -3.01688 D18 1.11865 0.00073 0.01593 0.01295 0.02888 1.14753 D19 2.84195 -0.00015 -0.00964 0.00714 -0.00250 2.83945 D20 0.80366 0.00004 -0.00834 0.00625 -0.00209 0.80156 D21 -1.33335 -0.00052 -0.01142 0.00628 -0.00513 -1.33849 D22 -1.12039 -0.00008 0.00243 0.00842 0.01085 -1.10954 D23 1.08621 0.00026 0.00427 0.01101 0.01528 1.10149 D24 -3.04757 -0.00002 0.00285 0.00847 0.01132 -3.03624 D25 1.01306 0.00007 0.00393 0.00770 0.01163 1.02470 D26 -3.06353 0.00040 0.00578 0.01029 0.01607 -3.04746 D27 -0.91411 0.00012 0.00436 0.00774 0.01211 -0.90201 D28 3.03985 -0.00009 0.00338 0.00781 0.01119 3.05104 D29 -1.03673 0.00024 0.00523 0.01040 0.01562 -1.02111 D30 1.11268 -0.00004 0.00381 0.00785 0.01166 1.12434 D31 0.94045 -0.00021 -0.00031 -0.00377 -0.00408 0.93637 D32 -1.16224 -0.00025 -0.00029 -0.00415 -0.00444 -1.16668 D33 3.04454 -0.00027 -0.00042 -0.00416 -0.00458 3.03997 D34 -3.13544 0.00012 0.00144 -0.00120 0.00023 -3.13520 D35 1.04505 0.00008 0.00146 -0.00158 -0.00012 1.04493 D36 -1.03135 0.00006 0.00133 -0.00159 -0.00026 -1.03161 D37 -1.19445 0.00018 0.00106 -0.00058 0.00048 -1.19397 D38 2.98604 0.00014 0.00108 -0.00096 0.00012 2.98616 D39 0.90964 0.00011 0.00095 -0.00097 -0.00002 0.90962 D40 -1.13081 0.00010 0.00034 0.00261 0.00295 -1.12787 D41 3.11865 0.00005 0.00004 0.00161 0.00165 3.12030 D42 1.07556 -0.00010 -0.00042 0.00011 -0.00031 1.07525 D43 -2.00238 0.00010 -0.01511 0.04005 0.02495 -1.97743 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.080525 0.001800 NO RMS Displacement 0.023046 0.001200 NO Predicted change in Energy=-5.435553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741316 2.445756 0.987143 2 6 0 2.194124 1.711132 0.323300 3 1 0 2.253871 2.143151 -0.675686 4 1 0 3.203062 1.499364 0.671738 5 6 0 1.354837 0.445243 0.305598 6 1 0 1.350528 -0.007450 1.300667 7 6 0 -0.067003 0.737321 -0.161371 8 1 0 -0.013868 1.152600 -1.169825 9 1 0 -0.486677 1.508630 0.487710 10 6 0 -1.031983 -0.438600 -0.167834 11 1 0 -0.707215 -1.201086 -0.871761 12 6 0 -1.314329 -1.046589 1.188421 13 1 0 -1.645737 -0.283604 1.891316 14 1 0 -0.411460 -1.517741 1.571024 15 1 0 -2.087225 -1.809278 1.108240 16 8 0 2.051013 -0.433424 -0.576933 17 8 0 1.588265 -1.765450 -0.361031 18 1 0 2.377397 -2.176274 0.003751 19 8 0 -2.288154 0.008358 -0.779013 20 8 0 -2.887539 0.926527 -0.082431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088759 0.000000 3 H 1.766149 1.090038 0.000000 4 H 1.769701 1.088214 1.769456 0.000000 5 C 2.148470 1.518945 2.157330 2.158974 0.000000 6 H 2.503844 2.149518 3.057300 2.469398 1.093212 7 C 2.740045 2.509165 2.761763 3.459495 1.524794 8 H 3.066828 2.723346 2.523491 3.722934 2.133209 9 H 2.468114 2.693461 3.044127 3.694337 2.134275 10 C 4.164693 3.907727 4.209535 4.732462 2.588866 11 H 4.769725 4.280999 4.471062 4.996508 2.889400 12 C 4.644777 4.545625 5.136281 5.211110 3.182670 13 H 4.442866 4.602410 5.261709 5.308220 3.471191 14 H 4.548040 4.332610 5.055079 4.793372 2.928210 15 H 5.725181 5.598157 6.135894 6.254981 4.192241 16 O 3.291189 2.330241 2.586434 2.573338 1.426737 17 O 4.424393 3.594718 3.977336 3.785921 2.320786 18 H 4.768105 3.904821 4.374280 3.825996 2.830034 19 O 5.029596 4.919894 5.019762 5.872073 3.826047 20 O 4.987819 5.157861 5.316599 6.163793 4.287185 6 7 8 9 10 6 H 0.000000 7 C 2.168325 0.000000 8 H 3.051331 1.091907 0.000000 9 H 2.516887 1.091948 1.760036 0.000000 10 C 2.831739 1.521190 2.138331 2.125747 0.000000 11 H 3.221570 2.161469 2.471722 3.039631 1.087369 12 C 2.862494 2.561268 3.476917 2.775815 1.512877 13 H 3.066387 2.783561 3.754499 2.554532 2.154255 14 H 2.336380 2.864463 3.847214 3.215299 2.138509 15 H 3.886097 3.489752 4.273302 3.735682 2.149571 16 O 2.048784 2.455469 2.670342 3.368220 3.110025 17 O 2.430704 3.007264 3.425783 3.968040 2.943392 18 H 2.727682 3.806756 4.263430 4.692084 3.830513 19 O 4.191101 2.417929 2.575733 2.664718 1.466723 20 O 4.554831 2.827977 3.080831 2.535359 2.305201 11 12 13 14 15 11 H 0.000000 12 C 2.153324 0.000000 13 H 3.058952 1.089054 0.000000 14 H 2.480915 1.087907 1.774576 0.000000 15 H 2.488921 1.088802 1.770819 1.762767 0.000000 16 O 2.878203 3.849412 4.447545 3.442853 4.675232 17 O 2.418384 3.367880 4.210428 2.791612 3.958523 18 H 3.351469 4.038375 4.830188 3.266151 4.613831 19 O 1.992668 2.435579 2.761992 3.372482 2.627907 20 O 3.146997 2.825462 2.627197 3.852184 3.089146 16 17 18 19 20 16 O 0.000000 17 O 1.426549 0.000000 18 H 1.865810 0.961547 0.000000 19 O 4.366278 4.283425 5.210826 0.000000 20 O 5.146193 5.230409 6.111821 1.299047 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.726379 -2.455965 0.984760 2 6 0 -2.184889 -1.719746 0.326622 3 1 0 -2.247445 -2.146983 -0.674247 4 1 0 -3.193060 -1.513543 0.680574 5 6 0 -1.350456 -0.450618 0.311567 6 1 0 -1.343432 -0.002897 1.308867 7 6 0 0.070386 -0.734975 -0.163142 8 1 0 0.014338 -1.145400 -1.173424 9 1 0 0.495835 -1.507929 0.480196 10 6 0 1.030899 0.444605 -0.167966 11 1 0 0.700144 1.209371 -0.866613 12 6 0 1.316973 1.046864 1.190064 13 1 0 1.654365 0.281630 1.887647 14 1 0 0.414046 1.512676 1.579014 15 1 0 2.086632 1.812863 1.110298 16 8 0 -2.053842 0.429814 -0.563456 17 8 0 -1.595152 1.762484 -0.342916 18 1 0 -2.384197 2.168489 0.027408 19 8 0 2.286017 0.005467 -0.786927 20 8 0 2.891936 -0.913902 -0.097620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4756307 0.9665647 0.8065260 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 499.3477758684 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 = 499.3354657471 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004588 -0.001441 -0.001023 Ang= -0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864936237 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032105 0.000023390 0.000061566 2 6 -0.000067125 -0.000085011 -0.000030632 3 1 0.000002766 -0.000004938 -0.000041251 4 1 0.000070600 -0.000028406 0.000001158 5 6 -0.000149738 0.000289381 -0.000003462 6 1 0.000008906 -0.000021752 0.000144523 7 6 0.000021312 0.000102785 0.000098121 8 1 0.000000511 -0.000011474 -0.000046075 9 1 -0.000025224 0.000028528 -0.000003790 10 6 -0.000091850 -0.000033971 -0.000203614 11 1 -0.000042009 0.000064101 0.000106579 12 6 0.000054648 0.000094320 -0.000083671 13 1 0.000020450 0.000015534 0.000030955 14 1 0.000138118 -0.000065710 0.000059160 15 1 -0.000052006 -0.000036901 -0.000021180 16 8 0.000009657 -0.000164609 -0.000050335 17 8 -0.000068003 0.000199525 -0.000105955 18 1 0.000238489 -0.000319374 0.000112494 19 8 0.000282690 -0.000604515 -0.000525765 20 8 -0.000320088 0.000559098 0.000501175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604515 RMS 0.000179938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812016 RMS 0.000120061 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.55D-05 DEPred=-5.44D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 8.9901D-01 2.7563D-01 Trust test= 8.38D-01 RLast= 9.19D-02 DXMaxT set to 5.35D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00325 0.00370 0.00440 0.00477 0.00549 Eigenvalues --- 0.00589 0.01384 0.03241 0.03912 0.04374 Eigenvalues --- 0.04663 0.04822 0.05355 0.05607 0.05686 Eigenvalues --- 0.05693 0.05813 0.07737 0.08049 0.08892 Eigenvalues --- 0.12654 0.15454 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16209 0.17376 0.17630 Eigenvalues --- 0.19637 0.19771 0.22969 0.25249 0.27925 Eigenvalues --- 0.29211 0.29434 0.30010 0.31606 0.33396 Eigenvalues --- 0.33975 0.34004 0.34108 0.34190 0.34220 Eigenvalues --- 0.34260 0.34298 0.34386 0.34567 0.35459 Eigenvalues --- 0.37873 0.44172 0.50944 0.57650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.82478385D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88656 0.09119 0.02225 Iteration 1 RMS(Cart)= 0.00812698 RMS(Int)= 0.00002127 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00007 -0.00016 0.00056 0.00041 2.05786 R2 2.05987 0.00004 -0.00016 0.00050 0.00034 2.06021 R3 2.05643 0.00007 -0.00017 0.00060 0.00043 2.05686 R4 2.87039 -0.00009 -0.00013 0.00000 -0.00013 2.87026 R5 2.06587 0.00014 -0.00022 0.00090 0.00069 2.06656 R6 2.88144 0.00006 -0.00020 0.00077 0.00057 2.88201 R7 2.69614 0.00029 -0.00016 0.00113 0.00097 2.69711 R8 2.06340 0.00004 -0.00018 0.00054 0.00036 2.06377 R9 2.06348 0.00003 -0.00018 0.00052 0.00034 2.06382 R10 2.87463 0.00001 -0.00016 0.00047 0.00031 2.87495 R11 2.05483 -0.00013 -0.00014 0.00000 -0.00014 2.05469 R12 2.85892 -0.00005 -0.00023 0.00045 0.00022 2.85914 R13 2.77171 0.00003 -0.00007 0.00025 0.00018 2.77188 R14 2.05801 0.00002 -0.00018 0.00051 0.00033 2.05835 R15 2.05585 0.00016 -0.00016 0.00079 0.00063 2.05647 R16 2.05754 0.00006 -0.00017 0.00060 0.00042 2.05796 R17 2.69579 0.00006 -0.00010 0.00042 0.00032 2.69611 R18 1.81706 0.00037 -0.00036 0.00152 0.00116 1.81822 R19 2.45484 0.00081 -0.00039 0.00214 0.00175 2.45659 A1 1.89038 0.00003 -0.00002 0.00030 0.00027 1.89065 A2 1.89829 0.00002 -0.00001 0.00013 0.00012 1.89841 A3 1.91732 -0.00002 0.00010 -0.00036 -0.00026 1.91706 A4 1.89627 0.00000 0.00004 -0.00014 -0.00010 1.89616 A5 1.92827 -0.00002 -0.00012 0.00020 0.00008 1.92835 A6 1.93247 -0.00001 0.00001 -0.00012 -0.00011 1.93237 A7 1.91418 0.00001 -0.00006 -0.00028 -0.00034 1.91384 A8 1.93817 -0.00003 -0.00006 -0.00013 -0.00019 1.93798 A9 1.82435 -0.00005 0.00023 -0.00102 -0.00079 1.82357 A10 1.93307 0.00000 -0.00002 0.00016 0.00015 1.93322 A11 1.88592 -0.00003 -0.00024 0.00050 0.00026 1.88618 A12 1.96442 0.00010 0.00014 0.00071 0.00085 1.96527 A13 1.88633 0.00009 -0.00011 0.00088 0.00077 1.88710 A14 1.88772 -0.00001 -0.00008 -0.00016 -0.00024 1.88748 A15 2.03169 -0.00011 0.00021 -0.00068 -0.00047 2.03122 A16 1.87449 -0.00002 0.00003 -0.00002 0.00001 1.87450 A17 1.89753 -0.00002 0.00004 -0.00023 -0.00019 1.89734 A18 1.88048 0.00007 -0.00009 0.00024 0.00015 1.88062 A19 1.93408 0.00007 -0.00018 0.00066 0.00048 1.93456 A20 2.01003 -0.00016 0.00008 -0.00100 -0.00091 2.00911 A21 1.88546 0.00008 0.00021 -0.00003 0.00018 1.88565 A22 1.93294 -0.00001 -0.00019 -0.00004 -0.00023 1.93271 A23 1.77188 -0.00001 0.00000 0.00050 0.00049 1.77237 A24 1.91366 0.00006 0.00009 0.00009 0.00018 1.91384 A25 1.93247 0.00002 -0.00012 0.00039 0.00027 1.93274 A26 1.91181 0.00000 0.00003 -0.00012 -0.00009 1.91172 A27 1.92620 -0.00002 0.00005 -0.00024 -0.00019 1.92601 A28 1.90602 -0.00001 0.00001 -0.00015 -0.00013 1.90588 A29 1.89892 0.00001 0.00007 -0.00008 -0.00001 1.89891 A30 1.88773 0.00001 -0.00004 0.00019 0.00015 1.88787 A31 1.89985 0.00028 0.00035 0.00031 0.00066 1.90052 A32 1.76210 0.00031 0.00030 0.00086 0.00117 1.76327 A33 1.96829 -0.00021 0.00040 -0.00175 -0.00135 1.96694 D1 -1.11283 0.00000 -0.00001 0.00165 0.00163 -1.11120 D2 1.02946 -0.00002 -0.00012 0.00157 0.00146 1.03092 D3 -3.13109 0.00006 0.00016 0.00173 0.00189 -3.12919 D4 3.08581 -0.00001 0.00003 0.00138 0.00141 3.08722 D5 -1.05508 -0.00003 -0.00008 0.00131 0.00123 -1.05385 D6 1.06756 0.00005 0.00020 0.00146 0.00167 1.06923 D7 0.98418 0.00000 0.00005 0.00150 0.00155 0.98573 D8 3.12647 -0.00002 -0.00006 0.00143 0.00138 3.12785 D9 -1.03407 0.00006 0.00022 0.00159 0.00181 -1.03226 D10 1.04597 -0.00001 -0.00174 -0.00120 -0.00294 1.04303 D11 -0.97835 -0.00003 -0.00167 -0.00155 -0.00322 -0.98157 D12 -3.09712 -0.00003 -0.00163 -0.00128 -0.00290 -3.10002 D13 -3.10588 -0.00002 -0.00187 -0.00153 -0.00340 -3.10927 D14 1.15299 -0.00005 -0.00180 -0.00188 -0.00368 1.14931 D15 -0.96578 -0.00005 -0.00175 -0.00161 -0.00336 -0.96914 D16 -0.99257 0.00001 -0.00208 -0.00028 -0.00236 -0.99493 D17 -3.01688 -0.00002 -0.00201 -0.00064 -0.00265 -3.01953 D18 1.14753 -0.00002 -0.00197 -0.00036 -0.00233 1.14520 D19 2.83945 -0.00004 -0.00051 -0.00295 -0.00346 2.83599 D20 0.80156 -0.00001 -0.00045 -0.00235 -0.00280 0.79877 D21 -1.33849 -0.00005 -0.00035 -0.00337 -0.00373 -1.34221 D22 -1.10954 -0.00003 -0.00103 -0.00938 -0.01041 -1.11995 D23 1.10149 -0.00011 -0.00138 -0.00968 -0.01106 1.09042 D24 -3.03624 -0.00009 -0.00105 -0.01027 -0.01132 -3.04757 D25 1.02470 0.00000 -0.00100 -0.00888 -0.00988 1.01482 D26 -3.04746 -0.00008 -0.00135 -0.00918 -0.01053 -3.05799 D27 -0.90201 -0.00005 -0.00102 -0.00977 -0.01079 -0.91279 D28 3.05104 0.00001 -0.00099 -0.00890 -0.00989 3.04116 D29 -1.02111 -0.00007 -0.00134 -0.00920 -0.01054 -1.03165 D30 1.12434 -0.00005 -0.00101 -0.00979 -0.01080 1.11354 D31 0.93637 0.00001 0.00044 -0.00193 -0.00150 0.93488 D32 -1.16668 0.00002 0.00048 -0.00192 -0.00144 -1.16812 D33 3.03997 0.00002 0.00049 -0.00194 -0.00145 3.03851 D34 -3.13520 -0.00003 0.00009 -0.00187 -0.00178 -3.13699 D35 1.04493 -0.00002 0.00013 -0.00186 -0.00173 1.04320 D36 -1.03161 -0.00002 0.00014 -0.00188 -0.00174 -1.03335 D37 -1.19397 -0.00002 0.00003 -0.00126 -0.00122 -1.19520 D38 2.98616 -0.00001 0.00007 -0.00125 -0.00117 2.98499 D39 0.90962 -0.00001 0.00008 -0.00126 -0.00118 0.90844 D40 -1.12787 0.00006 -0.00031 -0.00084 -0.00114 -1.12901 D41 3.12030 -0.00004 -0.00018 -0.00180 -0.00199 3.11832 D42 1.07525 -0.00005 0.00000 -0.00204 -0.00204 1.07321 D43 -1.97743 -0.00009 -0.00407 -0.00644 -0.01051 -1.98794 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.028759 0.001800 NO RMS Displacement 0.008131 0.001200 NO Predicted change in Energy=-5.736616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740490 2.448716 0.982542 2 6 0 2.193297 1.710853 0.321947 3 1 0 2.255692 2.139089 -0.678698 4 1 0 3.201442 1.498369 0.672947 5 6 0 1.351736 0.446516 0.307554 6 1 0 1.343851 -0.001474 1.305125 7 6 0 -0.068448 0.739470 -0.164857 8 1 0 -0.012228 1.153110 -1.174025 9 1 0 -0.489406 1.512284 0.481902 10 6 0 -1.034337 -0.435914 -0.172329 11 1 0 -0.713852 -1.195499 -0.881222 12 6 0 -1.309147 -1.049853 1.182924 13 1 0 -1.634670 -0.289678 1.891862 14 1 0 -0.404398 -1.524568 1.557543 15 1 0 -2.084127 -1.810863 1.103877 16 8 0 2.050099 -0.437141 -0.569077 17 8 0 1.588759 -1.768728 -0.346428 18 1 0 2.380771 -2.180239 0.012919 19 8 0 -2.293703 0.014876 -0.774275 20 8 0 -2.888596 0.929259 -0.067212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088973 0.000000 3 H 1.766641 1.090215 0.000000 4 H 1.770138 1.088442 1.769720 0.000000 5 C 2.148382 1.518875 2.157459 2.159008 0.000000 6 H 2.502961 2.149480 3.057616 2.469782 1.093574 7 C 2.740494 2.509194 2.761266 3.459772 1.525096 8 H 3.066170 2.722747 2.522095 3.722658 2.134186 9 H 2.469814 2.694793 3.045560 3.695815 2.134494 10 C 4.165871 3.907754 4.208484 4.732628 2.588883 11 H 4.772601 4.283225 4.469752 5.000190 2.894142 12 C 4.645473 4.542014 5.132549 5.205662 3.175797 13 H 4.440425 4.595660 5.257528 5.298192 3.459861 14 H 4.551720 4.329280 5.049676 4.787770 2.920899 15 H 5.725944 5.595556 6.133002 6.250916 4.187487 16 O 3.291133 2.329873 2.586744 2.571850 1.427250 17 O 4.424480 3.594395 3.978220 3.783357 2.321891 18 H 4.772563 3.907844 4.376137 3.826395 2.836470 19 O 5.028389 4.920488 5.021793 5.872973 3.826995 20 O 4.983892 5.156353 5.319897 6.161192 4.284146 6 7 8 9 10 6 H 0.000000 7 C 2.168970 0.000000 8 H 3.052573 1.092099 0.000000 9 H 2.515947 1.092129 1.760341 0.000000 10 C 2.833264 1.521356 2.138481 2.126134 0.000000 11 H 3.231092 2.161904 2.468598 3.039832 1.087295 12 C 2.855245 2.560766 3.477104 2.779919 1.512994 13 H 3.049411 2.782497 3.756810 2.558649 2.154685 14 H 2.332360 2.864505 3.845155 3.222840 2.138795 15 H 3.881420 3.489533 4.273961 3.738087 2.149708 16 O 2.049689 2.456837 2.673585 3.369555 3.109848 17 O 2.431212 3.011704 3.432960 3.971139 2.947429 18 H 2.737155 3.815098 4.271592 4.700276 3.839264 19 O 4.189984 2.418302 2.580795 2.660018 1.466817 20 O 4.545677 2.828213 3.090087 2.529340 2.304999 11 12 13 14 15 11 H 0.000000 12 C 2.153204 0.000000 13 H 3.059152 1.089231 0.000000 14 H 2.480246 1.088238 1.774905 0.000000 15 H 2.489366 1.089027 1.771139 1.763311 0.000000 16 O 2.883049 3.837897 4.433451 3.424845 4.666659 17 O 2.432410 3.354632 4.193808 2.767200 3.949082 18 H 3.368367 4.032639 4.819586 3.251605 4.611067 19 O 1.993081 2.435903 2.763216 3.372941 2.627680 20 O 3.147494 2.823895 2.626045 3.851277 3.086566 16 17 18 19 20 16 O 0.000000 17 O 1.426720 0.000000 18 H 1.867205 0.962161 0.000000 19 O 4.372075 4.293927 5.223879 0.000000 20 O 5.148750 5.234865 6.118956 1.299973 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.721457 -2.459489 0.983206 2 6 0 -2.181311 -1.722896 0.326070 3 1 0 -2.245213 -2.149315 -0.675255 4 1 0 -3.189271 -1.517179 0.681604 5 6 0 -1.347342 -0.453546 0.311064 6 1 0 -1.338078 -0.007690 1.309579 7 6 0 0.072632 -0.737015 -0.167721 8 1 0 0.014784 -1.148784 -1.177562 9 1 0 0.500790 -1.508718 0.475631 10 6 0 1.031484 0.444108 -0.176504 11 1 0 0.703623 1.203315 -0.882423 12 6 0 1.308128 1.056718 1.178977 13 1 0 1.641030 0.296952 1.884920 14 1 0 0.402100 1.525225 1.558289 15 1 0 2.078246 1.822496 1.098478 16 8 0 -2.054487 0.427848 -0.560792 17 8 0 -1.600168 1.761668 -0.337077 18 1 0 -2.393149 2.167676 0.026370 19 8 0 2.291057 0.002131 -0.784520 20 8 0 2.894231 -0.910234 -0.081880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4777451 0.9671591 0.8057530 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 499.3178112762 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 = 499.3054935930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001201 0.000391 -0.000819 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864938636 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041639 -0.000031468 -0.000043332 2 6 -0.000002620 0.000060409 0.000015787 3 1 -0.000007027 -0.000033307 0.000074891 4 1 -0.000079816 0.000009382 -0.000024609 5 6 0.000020055 0.000116637 0.000015658 6 1 -0.000001892 0.000032712 -0.000157565 7 6 0.000107081 -0.000029483 -0.000075405 8 1 0.000047439 -0.000022842 0.000078061 9 1 0.000016893 -0.000117199 -0.000032818 10 6 -0.000053266 0.000078002 0.000160933 11 1 0.000058501 0.000002886 0.000028893 12 6 0.000023250 -0.000079321 0.000067801 13 1 0.000030367 -0.000052590 -0.000072673 14 1 -0.000132333 0.000022924 -0.000063960 15 1 0.000038353 0.000067534 0.000008400 16 8 -0.000095020 -0.000154640 0.000103737 17 8 0.000150018 -0.000000472 0.000021184 18 1 -0.000209975 0.000152262 -0.000101424 19 8 0.000087125 0.000004488 0.000063423 20 8 -0.000038770 -0.000025916 -0.000066983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209975 RMS 0.000076888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276751 RMS 0.000070639 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.40D-06 DEPred=-5.74D-06 R= 4.18D-01 Trust test= 4.18D-01 RLast= 3.61D-02 DXMaxT set to 5.35D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00330 0.00369 0.00439 0.00473 0.00555 Eigenvalues --- 0.00696 0.01475 0.03248 0.03902 0.04387 Eigenvalues --- 0.04735 0.04810 0.05376 0.05608 0.05684 Eigenvalues --- 0.05693 0.05815 0.07839 0.08057 0.08892 Eigenvalues --- 0.12851 0.15365 0.15989 0.16000 0.16000 Eigenvalues --- 0.16001 0.16045 0.16189 0.17370 0.18174 Eigenvalues --- 0.19640 0.20124 0.22604 0.26332 0.27891 Eigenvalues --- 0.29175 0.29611 0.30093 0.31887 0.33920 Eigenvalues --- 0.33987 0.34084 0.34161 0.34206 0.34220 Eigenvalues --- 0.34292 0.34370 0.34537 0.35245 0.35511 Eigenvalues --- 0.37471 0.44579 0.50448 0.55929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.77213680D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64997 0.33477 0.02681 -0.01154 Iteration 1 RMS(Cart)= 0.00349317 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 -0.00006 -0.00015 0.00002 -0.00013 2.05773 R2 2.06021 -0.00008 -0.00012 -0.00005 -0.00018 2.06003 R3 2.05686 -0.00008 -0.00016 -0.00001 -0.00017 2.05669 R4 2.87026 -0.00002 0.00008 -0.00027 -0.00018 2.87007 R5 2.06656 -0.00016 -0.00025 -0.00002 -0.00027 2.06628 R6 2.88201 -0.00023 -0.00021 -0.00030 -0.00051 2.88150 R7 2.69711 -0.00009 -0.00038 0.00031 -0.00007 2.69704 R8 2.06377 -0.00008 -0.00013 -0.00003 -0.00017 2.06360 R9 2.06382 -0.00011 -0.00013 -0.00010 -0.00023 2.06360 R10 2.87495 -0.00002 -0.00009 0.00000 -0.00009 2.87485 R11 2.05469 0.00000 0.00006 -0.00016 -0.00010 2.05459 R12 2.85914 -0.00003 -0.00006 -0.00008 -0.00014 2.85901 R13 2.77188 -0.00005 -0.00008 -0.00010 -0.00018 2.77171 R14 2.05835 -0.00009 -0.00013 -0.00007 -0.00020 2.05815 R15 2.05647 -0.00014 -0.00022 -0.00003 -0.00025 2.05622 R16 2.05796 -0.00008 -0.00016 0.00000 -0.00015 2.05781 R17 2.69611 -0.00014 -0.00019 -0.00019 -0.00038 2.69573 R18 1.81822 -0.00028 -0.00043 0.00011 -0.00032 1.81790 R19 2.45659 -0.00004 -0.00068 0.00069 0.00002 2.45661 A1 1.89065 -0.00001 -0.00011 0.00013 0.00002 1.89067 A2 1.89841 -0.00001 -0.00005 0.00006 0.00001 1.89842 A3 1.91706 0.00003 0.00012 -0.00002 0.00011 1.91717 A4 1.89616 0.00001 0.00002 -0.00001 0.00001 1.89617 A5 1.92835 -0.00001 -0.00004 -0.00003 -0.00006 1.92829 A6 1.93237 -0.00001 0.00005 -0.00013 -0.00008 1.93229 A7 1.91384 -0.00002 0.00015 0.00004 0.00019 1.91403 A8 1.93798 0.00008 0.00014 0.00010 0.00023 1.93822 A9 1.82357 0.00010 0.00040 -0.00005 0.00035 1.82392 A10 1.93322 0.00000 -0.00010 -0.00003 -0.00014 1.93308 A11 1.88618 0.00002 -0.00017 0.00009 -0.00008 1.88610 A12 1.96527 -0.00018 -0.00039 -0.00013 -0.00053 1.96474 A13 1.88710 -0.00006 -0.00029 -0.00008 -0.00037 1.88673 A14 1.88748 0.00007 0.00011 0.00015 0.00026 1.88774 A15 2.03122 -0.00004 0.00012 -0.00020 -0.00009 2.03113 A16 1.87450 0.00001 0.00001 0.00022 0.00022 1.87472 A17 1.89734 0.00007 0.00005 0.00017 0.00022 1.89756 A18 1.88062 -0.00004 0.00000 -0.00022 -0.00022 1.88041 A19 1.93456 -0.00007 -0.00023 -0.00014 -0.00037 1.93420 A20 2.00911 0.00013 0.00032 0.00013 0.00045 2.00956 A21 1.88565 -0.00003 0.00000 0.00014 0.00014 1.88579 A22 1.93271 -0.00003 0.00001 -0.00024 -0.00023 1.93248 A23 1.77237 0.00001 -0.00015 0.00000 -0.00016 1.77221 A24 1.91384 -0.00003 -0.00001 0.00012 0.00011 1.91395 A25 1.93274 -0.00002 -0.00009 0.00001 -0.00008 1.93266 A26 1.91172 0.00001 0.00004 0.00003 0.00007 1.91179 A27 1.92601 0.00000 0.00008 -0.00015 -0.00007 1.92594 A28 1.90588 0.00002 0.00004 0.00010 0.00014 1.90602 A29 1.89891 0.00000 0.00000 -0.00002 -0.00002 1.89890 A30 1.88787 -0.00001 -0.00007 0.00004 -0.00003 1.88784 A31 1.90052 -0.00005 -0.00018 0.00034 0.00015 1.90067 A32 1.76327 -0.00007 -0.00027 0.00026 -0.00001 1.76325 A33 1.96694 0.00018 0.00059 -0.00028 0.00032 1.96725 D1 -1.11120 0.00001 -0.00055 0.00087 0.00031 -1.11089 D2 1.03092 0.00005 -0.00049 0.00092 0.00043 1.03135 D3 -3.12919 -0.00006 -0.00064 0.00078 0.00014 -3.12905 D4 3.08722 0.00001 -0.00047 0.00073 0.00026 3.08748 D5 -1.05385 0.00004 -0.00041 0.00078 0.00038 -1.05347 D6 1.06923 -0.00006 -0.00056 0.00064 0.00008 1.06931 D7 0.98573 0.00001 -0.00051 0.00085 0.00034 0.98608 D8 3.12785 0.00005 -0.00044 0.00090 0.00046 3.12831 D9 -1.03226 -0.00005 -0.00059 0.00076 0.00017 -1.03209 D10 1.04303 0.00002 0.00012 0.00083 0.00095 1.04398 D11 -0.98157 0.00001 0.00021 0.00054 0.00075 -0.98082 D12 -3.10002 0.00003 0.00004 0.00085 0.00089 -3.09913 D13 -3.10927 0.00005 0.00034 0.00093 0.00126 -3.10801 D14 1.14931 0.00003 0.00043 0.00063 0.00106 1.15037 D15 -0.96914 0.00006 0.00026 0.00094 0.00120 -0.96794 D16 -0.99493 -0.00005 -0.00022 0.00092 0.00070 -0.99423 D17 -3.01953 -0.00007 -0.00014 0.00063 0.00049 -3.01904 D18 1.14520 -0.00004 -0.00030 0.00094 0.00063 1.14584 D19 2.83599 0.00007 0.00166 0.00185 0.00351 2.83950 D20 0.79877 0.00004 0.00137 0.00179 0.00316 0.80192 D21 -1.34221 0.00014 0.00187 0.00186 0.00373 -1.33848 D22 -1.11995 0.00004 0.00338 0.00061 0.00398 -1.11597 D23 1.09042 0.00005 0.00346 0.00026 0.00372 1.09414 D24 -3.04757 0.00008 0.00367 0.00061 0.00428 -3.04329 D25 1.01482 -0.00001 0.00311 0.00049 0.00361 1.01843 D26 -3.05799 -0.00001 0.00319 0.00015 0.00334 -3.05465 D27 -0.91279 0.00002 0.00341 0.00050 0.00390 -0.90889 D28 3.04116 0.00001 0.00315 0.00072 0.00387 3.04503 D29 -1.03165 0.00002 0.00323 0.00038 0.00360 -1.02805 D30 1.11354 0.00005 0.00344 0.00073 0.00417 1.11771 D31 0.93488 0.00001 0.00060 -0.00227 -0.00167 0.93321 D32 -1.16812 -0.00001 0.00059 -0.00242 -0.00183 -1.16996 D33 3.03851 0.00000 0.00060 -0.00239 -0.00179 3.03672 D34 -3.13699 0.00000 0.00056 -0.00256 -0.00200 -3.13899 D35 1.04320 -0.00002 0.00055 -0.00272 -0.00217 1.04103 D36 -1.03335 -0.00001 0.00056 -0.00268 -0.00213 -1.03548 D37 -1.19520 -0.00002 0.00038 -0.00263 -0.00226 -1.19746 D38 2.98499 -0.00004 0.00036 -0.00279 -0.00242 2.98256 D39 0.90844 -0.00003 0.00037 -0.00275 -0.00238 0.90606 D40 -1.12901 -0.00007 0.00034 -0.00148 -0.00114 -1.13015 D41 3.11832 0.00001 0.00067 -0.00138 -0.00071 3.11761 D42 1.07321 0.00005 0.00074 -0.00115 -0.00041 1.07280 D43 -1.98794 0.00001 0.00394 -0.00605 -0.00211 -1.99005 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014177 0.001800 NO RMS Displacement 0.003493 0.001200 NO Predicted change in Energy=-1.610419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740985 2.448351 0.984588 2 6 0 2.193551 1.711489 0.322828 3 1 0 2.254874 2.140804 -0.677319 4 1 0 3.202012 1.499101 0.672701 5 6 0 1.352754 0.446769 0.307663 6 1 0 1.345566 -0.002306 1.304593 7 6 0 -0.067649 0.738957 -0.163690 8 1 0 -0.011931 1.152530 -1.172818 9 1 0 -0.488813 1.511340 0.483250 10 6 0 -1.032813 -0.436964 -0.170496 11 1 0 -0.709904 -1.197887 -0.876770 12 6 0 -1.310620 -1.048295 1.185243 13 1 0 -1.636623 -0.286608 1.892173 14 1 0 -0.407197 -1.523358 1.562222 15 1 0 -2.086235 -1.808527 1.106060 16 8 0 2.050628 -0.435864 -0.570326 17 8 0 1.586723 -1.767056 -0.351968 18 1 0 2.377966 -2.181351 0.005417 19 8 0 -2.290860 0.011252 -0.776877 20 8 0 -2.889189 0.926210 -0.073453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088902 0.000000 3 H 1.766523 1.090122 0.000000 4 H 1.770014 1.088354 1.769578 0.000000 5 C 2.148320 1.518777 2.157259 2.158799 0.000000 6 H 2.502894 2.149426 3.057407 2.469799 1.093431 7 C 2.740753 2.509092 2.760997 3.459488 1.524825 8 H 3.066964 2.722782 2.522025 3.722295 2.133609 9 H 2.470087 2.694600 3.044826 3.695705 2.134364 10 C 4.165719 3.907510 4.208401 4.732132 2.588542 11 H 4.771432 4.281770 4.469514 4.997770 2.891771 12 C 4.645329 4.543058 5.133443 5.207281 3.177880 13 H 4.439814 4.596245 5.257221 5.299836 3.461920 14 H 4.552232 4.331769 5.052549 4.790919 2.924508 15 H 5.725677 5.596474 6.133749 6.252500 4.189324 16 O 3.291250 2.330080 2.586963 2.571943 1.427212 17 O 4.424911 3.594978 3.977895 3.785088 2.321826 18 H 4.774794 3.910110 4.377477 3.830150 2.837152 19 O 5.029710 4.920375 5.020817 5.872530 3.826463 20 O 4.987472 5.158289 5.319895 6.163415 4.285930 6 7 8 9 10 6 H 0.000000 7 C 2.168526 0.000000 8 H 3.051887 1.092010 0.000000 9 H 2.516084 1.092010 1.760319 0.000000 10 C 2.832226 1.521307 2.138537 2.125842 0.000000 11 H 3.226875 2.161560 2.469671 3.039482 1.087243 12 C 2.857212 2.561028 3.477165 2.778469 1.512921 13 H 3.052791 2.782092 3.755651 2.556393 2.154483 14 H 2.334984 2.865682 3.846694 3.221837 2.138682 15 H 3.883182 3.489502 4.273626 3.736464 2.149530 16 O 2.049489 2.456147 2.672105 3.369034 3.109256 17 O 2.432426 3.008737 3.428334 3.969045 2.943475 18 H 2.738968 3.812851 4.267857 4.699225 3.835002 19 O 4.190023 2.418309 2.579302 2.661871 1.466723 20 O 4.549100 2.829186 3.088437 2.532607 2.305167 11 12 13 14 15 11 H 0.000000 12 C 2.152937 0.000000 13 H 3.058804 1.089126 0.000000 14 H 2.479163 1.088104 1.774798 0.000000 15 H 2.489735 1.088945 1.770977 1.763114 0.000000 16 O 2.880127 3.841234 4.436440 3.430934 4.669915 17 O 2.423606 3.357712 4.197363 2.774749 3.951985 18 H 3.358630 4.035030 4.823570 3.257872 4.612971 19 O 1.992841 2.435862 2.764159 3.372625 2.626579 20 O 3.147442 2.823980 2.627457 3.851766 3.084602 16 17 18 19 20 16 O 0.000000 17 O 1.426521 0.000000 18 H 1.866910 0.961992 0.000000 19 O 4.369336 4.287024 5.217032 0.000000 20 O 5.148196 5.231161 6.116051 1.299982 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.725271 -2.458370 0.982754 2 6 0 -2.183782 -1.721226 0.325416 3 1 0 -2.247096 -2.147253 -0.676013 4 1 0 -3.191811 -1.514681 0.680000 5 6 0 -1.348803 -0.452644 0.311475 6 1 0 -1.339726 -0.007092 1.309970 7 6 0 0.071044 -0.736679 -0.166490 8 1 0 0.013228 -1.146907 -1.176865 9 1 0 0.498257 -1.509433 0.476025 10 6 0 1.030823 0.443643 -0.172877 11 1 0 0.701682 1.205597 -0.875152 12 6 0 1.311191 1.051403 1.183940 13 1 0 1.643434 0.288698 1.886855 14 1 0 0.407113 1.521002 1.566158 15 1 0 2.083028 1.815437 1.104434 16 8 0 -2.054133 0.429921 -0.560605 17 8 0 -1.595420 1.762427 -0.339309 18 1 0 -2.387121 2.171838 0.022658 19 8 0 2.288493 0.003323 -0.785790 20 8 0 2.893739 -0.911398 -0.087997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4771016 0.9671384 0.8062260 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 499.3511087676 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 = 499.3387941219 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000673 -0.000113 0.000512 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864940386 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014137 -0.000019003 -0.000012758 2 6 0.000017880 -0.000000007 -0.000009110 3 1 -0.000002238 -0.000005174 0.000020055 4 1 -0.000019496 0.000007910 -0.000005121 5 6 -0.000031059 -0.000008499 0.000022130 6 1 0.000011494 -0.000004194 -0.000035732 7 6 0.000003864 -0.000002669 -0.000031537 8 1 0.000005826 -0.000011203 0.000024019 9 1 0.000001312 -0.000016572 -0.000008075 10 6 -0.000083562 0.000005724 -0.000017730 11 1 0.000009612 0.000005018 0.000007909 12 6 0.000019747 -0.000001215 0.000018926 13 1 0.000010912 -0.000022749 -0.000005438 14 1 -0.000028254 0.000004273 -0.000016291 15 1 0.000009129 0.000024669 0.000000467 16 8 0.000031310 0.000010547 0.000016890 17 8 0.000061917 -0.000046673 0.000045042 18 1 -0.000078391 0.000076984 -0.000031481 19 8 0.000042862 0.000019019 0.000048367 20 8 0.000002998 -0.000016188 -0.000030530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083562 RMS 0.000027688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110144 RMS 0.000020890 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.75D-06 DEPred=-1.61D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.9901D-01 4.5045D-02 Trust test= 1.09D+00 RLast= 1.50D-02 DXMaxT set to 5.35D-01 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00314 0.00363 0.00404 0.00508 0.00570 Eigenvalues --- 0.00699 0.01551 0.03264 0.03875 0.04359 Eigenvalues --- 0.04742 0.04820 0.05327 0.05608 0.05689 Eigenvalues --- 0.05693 0.05810 0.07938 0.08058 0.08890 Eigenvalues --- 0.12824 0.15306 0.15984 0.16000 0.16000 Eigenvalues --- 0.16005 0.16078 0.16196 0.17381 0.18487 Eigenvalues --- 0.19637 0.20253 0.23197 0.26114 0.27800 Eigenvalues --- 0.29102 0.29913 0.30379 0.32127 0.33936 Eigenvalues --- 0.33985 0.34072 0.34166 0.34201 0.34221 Eigenvalues --- 0.34290 0.34354 0.34506 0.34934 0.35544 Eigenvalues --- 0.36957 0.45037 0.52018 0.55267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.67358820D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83279 0.08048 0.07799 0.00863 0.00011 Iteration 1 RMS(Cart)= 0.00100177 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 -0.00003 -0.00002 -0.00004 -0.00007 2.05766 R2 2.06003 -0.00002 -0.00001 -0.00005 -0.00006 2.05998 R3 2.05669 -0.00002 -0.00002 -0.00004 -0.00006 2.05663 R4 2.87007 -0.00001 0.00004 -0.00008 -0.00004 2.87004 R5 2.06628 -0.00003 -0.00003 -0.00005 -0.00008 2.06620 R6 2.88150 0.00000 0.00002 -0.00006 -0.00003 2.88147 R7 2.69704 -0.00003 -0.00009 0.00003 -0.00006 2.69698 R8 2.06360 -0.00003 -0.00002 -0.00006 -0.00007 2.06353 R9 2.06360 -0.00002 0.00000 -0.00005 -0.00006 2.06354 R10 2.87485 0.00000 -0.00002 0.00003 0.00001 2.87487 R11 2.05459 -0.00001 0.00002 -0.00005 -0.00003 2.05457 R12 2.85901 0.00000 -0.00001 0.00001 0.00000 2.85901 R13 2.77171 -0.00005 0.00001 -0.00017 -0.00016 2.77155 R14 2.05815 -0.00002 -0.00001 -0.00006 -0.00007 2.05808 R15 2.05622 -0.00003 -0.00002 -0.00006 -0.00008 2.05614 R16 2.05781 -0.00002 -0.00002 -0.00004 -0.00006 2.05775 R17 2.69573 -0.00002 0.00002 -0.00019 -0.00017 2.69556 R18 1.81790 -0.00011 -0.00007 -0.00010 -0.00017 1.81773 R19 2.45661 -0.00003 -0.00019 0.00020 0.00001 2.45662 A1 1.89067 0.00000 -0.00003 0.00003 0.00000 1.89067 A2 1.89842 0.00000 -0.00001 -0.00002 -0.00004 1.89839 A3 1.91717 0.00000 0.00001 -0.00002 0.00000 1.91716 A4 1.89617 0.00000 0.00001 -0.00001 0.00000 1.89617 A5 1.92829 0.00000 0.00000 0.00003 0.00002 1.92831 A6 1.93229 0.00001 0.00002 0.00000 0.00002 1.93231 A7 1.91403 0.00001 0.00000 0.00004 0.00004 1.91407 A8 1.93822 0.00000 -0.00002 0.00007 0.00006 1.93827 A9 1.82392 -0.00002 0.00004 -0.00012 -0.00009 1.82383 A10 1.93308 0.00000 0.00000 0.00006 0.00006 1.93315 A11 1.88610 -0.00001 -0.00003 -0.00015 -0.00018 1.88592 A12 1.96474 0.00003 0.00001 0.00008 0.00010 1.96484 A13 1.88673 -0.00002 -0.00001 -0.00002 -0.00003 1.88669 A14 1.88774 -0.00002 -0.00002 -0.00005 -0.00008 1.88767 A15 2.03113 0.00006 0.00006 0.00014 0.00020 2.03133 A16 1.87472 0.00001 -0.00004 0.00005 0.00002 1.87474 A17 1.89756 -0.00001 -0.00002 0.00010 0.00008 1.89764 A18 1.88041 -0.00003 0.00002 -0.00022 -0.00020 1.88021 A19 1.93420 0.00000 0.00000 -0.00008 -0.00007 1.93412 A20 2.00956 0.00000 0.00001 0.00003 0.00004 2.00960 A21 1.88579 -0.00002 -0.00002 -0.00002 -0.00004 1.88575 A22 1.93248 -0.00001 0.00004 -0.00017 -0.00013 1.93235 A23 1.77221 0.00000 -0.00001 0.00006 0.00004 1.77225 A24 1.91395 0.00002 -0.00002 0.00019 0.00017 1.91411 A25 1.93266 0.00002 -0.00002 0.00015 0.00013 1.93279 A26 1.91179 0.00000 0.00000 -0.00001 -0.00001 1.91177 A27 1.92594 -0.00001 0.00003 -0.00010 -0.00007 1.92587 A28 1.90602 0.00000 -0.00001 0.00003 0.00002 1.90604 A29 1.89890 -0.00001 0.00001 -0.00005 -0.00004 1.89886 A30 1.88784 0.00000 -0.00001 -0.00002 -0.00003 1.88781 A31 1.90067 -0.00005 -0.00006 -0.00004 -0.00010 1.90057 A32 1.76325 -0.00006 -0.00006 -0.00013 -0.00019 1.76306 A33 1.96725 0.00004 0.00010 0.00007 0.00017 1.96742 D1 -1.11089 -0.00001 -0.00019 0.00057 0.00038 -1.11051 D2 1.03135 0.00000 -0.00020 0.00073 0.00052 1.03187 D3 -3.12905 0.00002 -0.00017 0.00079 0.00062 -3.12844 D4 3.08748 -0.00001 -0.00016 0.00053 0.00037 3.08785 D5 -1.05347 0.00000 -0.00017 0.00068 0.00051 -1.05296 D6 1.06931 0.00002 -0.00014 0.00075 0.00060 1.06991 D7 0.98608 -0.00001 -0.00018 0.00053 0.00035 0.98642 D8 3.12831 -0.00001 -0.00020 0.00068 0.00049 3.12880 D9 -1.03209 0.00001 -0.00017 0.00075 0.00058 -1.03151 D10 1.04398 -0.00001 -0.00011 0.00040 0.00029 1.04427 D11 -0.98082 0.00000 -0.00005 0.00037 0.00032 -0.98050 D12 -3.09913 0.00000 -0.00011 0.00061 0.00050 -3.09863 D13 -3.10801 0.00000 -0.00013 0.00054 0.00042 -3.10759 D14 1.15037 0.00000 -0.00006 0.00051 0.00045 1.15082 D15 -0.96794 0.00001 -0.00012 0.00075 0.00063 -0.96731 D16 -0.99423 0.00000 -0.00016 0.00045 0.00030 -0.99393 D17 -3.01904 0.00001 -0.00009 0.00043 0.00033 -3.01871 D18 1.14584 0.00001 -0.00015 0.00066 0.00051 1.14635 D19 2.83950 -0.00001 -0.00027 0.00017 -0.00010 2.83940 D20 0.80192 0.00000 -0.00027 0.00026 -0.00001 0.80191 D21 -1.33848 -0.00001 -0.00026 0.00023 -0.00003 -1.33852 D22 -1.11597 -0.00001 0.00014 -0.00081 -0.00067 -1.11664 D23 1.09414 -0.00001 0.00021 -0.00108 -0.00088 1.09326 D24 -3.04329 0.00000 0.00017 -0.00083 -0.00066 -3.04395 D25 1.01843 0.00000 0.00015 -0.00066 -0.00051 1.01792 D26 -3.05465 0.00000 0.00022 -0.00093 -0.00072 -3.05536 D27 -0.90889 0.00001 0.00018 -0.00068 -0.00050 -0.90939 D28 3.04503 0.00000 0.00011 -0.00066 -0.00055 3.04448 D29 -1.02805 -0.00001 0.00018 -0.00094 -0.00076 -1.02881 D30 1.11771 0.00000 0.00014 -0.00068 -0.00054 1.11717 D31 0.93321 -0.00001 0.00044 -0.00182 -0.00138 0.93183 D32 -1.16996 -0.00001 0.00047 -0.00194 -0.00147 -1.17143 D33 3.03672 -0.00001 0.00047 -0.00185 -0.00139 3.03534 D34 -3.13899 -0.00001 0.00049 -0.00205 -0.00156 -3.14055 D35 1.04103 -0.00001 0.00051 -0.00217 -0.00165 1.03938 D36 -1.03548 -0.00001 0.00051 -0.00208 -0.00157 -1.03704 D37 -1.19746 0.00000 0.00048 -0.00197 -0.00149 -1.19894 D38 2.98256 0.00000 0.00051 -0.00209 -0.00158 2.98098 D39 0.90606 0.00000 0.00050 -0.00200 -0.00150 0.90456 D40 -1.13015 0.00000 0.00026 -0.00011 0.00016 -1.12999 D41 3.11761 0.00000 0.00028 -0.00004 0.00024 3.11785 D42 1.07280 0.00000 0.00025 0.00005 0.00030 1.07310 D43 -1.99005 0.00002 0.00104 0.00226 0.00330 -1.98676 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005328 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-1.631412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740938 2.448011 0.984999 2 6 0 2.193381 1.711466 0.322861 3 1 0 2.254443 2.141173 -0.677102 4 1 0 3.201914 1.499053 0.672418 5 6 0 1.352687 0.446706 0.307415 6 1 0 1.345443 -0.002558 1.304213 7 6 0 -0.067653 0.738756 -0.164155 8 1 0 -0.011796 1.152128 -1.173317 9 1 0 -0.488823 1.511251 0.482597 10 6 0 -1.033078 -0.436959 -0.170686 11 1 0 -0.710554 -1.197834 -0.877167 12 6 0 -1.310298 -1.048575 1.185045 13 1 0 -1.634425 -0.286901 1.892795 14 1 0 -0.407213 -1.525203 1.560728 15 1 0 -2.087092 -1.807596 1.106250 16 8 0 2.050923 -0.435731 -0.570432 17 8 0 1.587170 -1.766895 -0.352159 18 1 0 2.377506 -2.180098 0.008236 19 8 0 -2.291171 0.011604 -0.776509 20 8 0 -2.889076 0.926788 -0.073008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088867 0.000000 3 H 1.766470 1.090092 0.000000 4 H 1.769938 1.088324 1.769526 0.000000 5 C 2.148274 1.518757 2.157233 2.158773 0.000000 6 H 2.502719 2.149403 3.057363 2.469916 1.093388 7 C 2.741006 2.509109 2.760800 3.459476 1.524807 8 H 3.067526 2.722905 2.521959 3.722234 2.133542 9 H 2.470175 2.694406 3.044209 3.695636 2.134268 10 C 4.165792 3.907603 4.208445 4.732243 2.588690 11 H 4.771757 4.282165 4.469922 4.998182 2.892181 12 C 4.645016 4.542792 5.133172 5.207038 3.177670 13 H 4.438120 4.594591 5.255778 5.298030 3.460411 14 H 4.553289 4.332601 5.053177 4.791765 2.925143 15 H 5.725269 5.596423 6.133681 6.252657 4.189522 16 O 3.291113 2.329962 2.587128 2.571545 1.427181 17 O 4.424598 3.594738 3.977918 3.784649 2.321648 18 H 4.772701 3.908601 4.377009 3.828438 2.835465 19 O 5.029602 4.920301 5.020712 5.872468 3.826475 20 O 4.987036 5.157888 5.319346 6.163060 4.285762 6 7 8 9 10 6 H 0.000000 7 C 2.168523 0.000000 8 H 3.051811 1.091972 0.000000 9 H 2.516188 1.091980 1.760277 0.000000 10 C 2.832206 1.521313 2.138571 2.125679 0.000000 11 H 3.227108 2.161502 2.469472 3.039287 1.087229 12 C 2.856801 2.561066 3.477222 2.778662 1.512921 13 H 3.050720 2.781688 3.755632 2.556249 2.154551 14 H 2.335818 2.866362 3.847006 3.223209 2.138639 15 H 3.883252 3.489408 4.273552 3.736060 2.149455 16 O 2.049301 2.456185 2.671999 3.368964 3.109801 17 O 2.432053 3.008666 3.428073 3.968980 2.944038 18 H 2.736126 3.811591 4.267149 4.697543 3.834401 19 O 4.189817 2.418214 2.579497 2.661343 1.466639 20 O 4.548799 2.829150 3.088721 2.532095 2.305228 11 12 13 14 15 11 H 0.000000 12 C 2.152833 0.000000 13 H 3.058762 1.089089 0.000000 14 H 2.478411 1.088060 1.774742 0.000000 15 H 2.490102 1.088913 1.770896 1.763035 0.000000 16 O 2.881084 3.841234 4.435248 3.430921 4.670808 17 O 2.424665 3.357722 4.196292 2.774006 3.953329 18 H 3.359300 4.033004 4.819891 3.254808 4.612703 19 O 1.992793 2.435936 2.765069 3.372499 2.626007 20 O 3.147483 2.824411 2.628987 3.852402 3.083939 16 17 18 19 20 16 O 0.000000 17 O 1.426431 0.000000 18 H 1.866635 0.961901 0.000000 19 O 4.369938 4.287733 5.216889 0.000000 20 O 5.148542 5.231695 6.115246 1.299987 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724840 -2.458048 0.983557 2 6 0 -2.183346 -1.721357 0.325765 3 1 0 -2.246380 -2.147906 -0.675426 4 1 0 -3.191460 -1.514868 0.680048 5 6 0 -1.348629 -0.452631 0.311358 6 1 0 -1.339516 -0.006766 1.309665 7 6 0 0.071170 -0.736409 -0.166844 8 1 0 0.013227 -1.146568 -1.177198 9 1 0 0.498510 -1.509142 0.475562 10 6 0 1.031065 0.443827 -0.173138 11 1 0 0.702186 1.205607 -0.875702 12 6 0 1.310820 1.052070 1.183589 13 1 0 1.641311 0.289494 1.887413 14 1 0 0.407023 1.523173 1.564493 15 1 0 2.083745 1.814984 1.104339 16 8 0 -2.054463 0.429541 -0.560661 17 8 0 -1.596061 1.762102 -0.339630 18 1 0 -2.386876 2.170361 0.025320 19 8 0 2.288817 0.003241 -0.785488 20 8 0 2.893780 -0.911548 -0.087528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4772575 0.9670935 0.8061801 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 499.3534810855 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 = 499.3411647994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000014 -0.000057 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864940538 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003526 0.000000732 -0.000000703 2 6 -0.000001274 0.000008254 0.000000406 3 1 -0.000000342 0.000001050 0.000001526 4 1 -0.000002464 -0.000000746 0.000001136 5 6 -0.000010426 0.000006167 0.000004429 6 1 -0.000000620 0.000001625 0.000001679 7 6 0.000004626 -0.000005283 -0.000005110 8 1 0.000001325 -0.000004379 0.000002152 9 1 -0.000001863 0.000005852 0.000000673 10 6 -0.000026220 0.000004881 -0.000010028 11 1 0.000004443 -0.000007280 -0.000005354 12 6 0.000001625 0.000012083 0.000001640 13 1 -0.000001825 -0.000000999 0.000008152 14 1 -0.000001333 -0.000000239 -0.000006644 15 1 -0.000005853 0.000007495 -0.000001270 16 8 0.000009094 0.000025290 -0.000005446 17 8 0.000009738 -0.000033993 0.000010111 18 1 -0.000014168 -0.000007744 -0.000003949 19 8 0.000008738 0.000015445 0.000017935 20 8 0.000023272 -0.000028211 -0.000011334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033993 RMS 0.000010135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039423 RMS 0.000008762 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.52D-07 DEPred=-1.63D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 6.31D-03 DXMaxT set to 5.35D-01 ITU= 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00211 0.00365 0.00391 0.00521 0.00630 Eigenvalues --- 0.00699 0.01555 0.03262 0.03923 0.04397 Eigenvalues --- 0.04779 0.04824 0.05412 0.05611 0.05691 Eigenvalues --- 0.05694 0.05797 0.07942 0.08055 0.08891 Eigenvalues --- 0.12838 0.15713 0.15888 0.15994 0.16001 Eigenvalues --- 0.16016 0.16092 0.16370 0.17408 0.18666 Eigenvalues --- 0.19655 0.20261 0.23517 0.27537 0.27733 Eigenvalues --- 0.29295 0.29927 0.31015 0.32444 0.33201 Eigenvalues --- 0.33986 0.34037 0.34125 0.34194 0.34228 Eigenvalues --- 0.34246 0.34296 0.34462 0.35405 0.36583 Eigenvalues --- 0.37543 0.45244 0.50554 0.57247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52692278D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16110 -0.04708 -0.06669 -0.04350 -0.00383 Iteration 1 RMS(Cart)= 0.00075183 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00000 0.00000 -0.00002 -0.00002 2.05764 R2 2.05998 0.00000 -0.00001 -0.00001 -0.00002 2.05996 R3 2.05663 0.00000 0.00000 -0.00002 -0.00002 2.05661 R4 2.87004 0.00001 -0.00003 0.00005 0.00001 2.87005 R5 2.06620 0.00000 -0.00001 -0.00001 -0.00002 2.06619 R6 2.88147 -0.00001 -0.00003 -0.00003 -0.00006 2.88141 R7 2.69698 0.00001 0.00003 0.00000 0.00004 2.69702 R8 2.06353 0.00000 -0.00001 -0.00002 -0.00003 2.06350 R9 2.06354 0.00001 -0.00001 0.00002 0.00000 2.06355 R10 2.87487 0.00000 0.00001 -0.00001 0.00000 2.87487 R11 2.05457 0.00001 -0.00002 0.00004 0.00002 2.05459 R12 2.85901 0.00000 0.00000 0.00000 0.00000 2.85901 R13 2.77155 -0.00003 -0.00003 -0.00015 -0.00019 2.77136 R14 2.05808 0.00000 -0.00001 0.00001 -0.00001 2.05808 R15 2.05614 0.00000 -0.00001 -0.00002 -0.00003 2.05610 R16 2.05775 0.00000 0.00000 -0.00001 -0.00002 2.05773 R17 2.69556 0.00004 -0.00005 0.00009 0.00004 2.69560 R18 1.81773 -0.00001 0.00000 -0.00006 -0.00006 1.81767 R19 2.45662 -0.00004 0.00010 -0.00011 -0.00001 2.45661 A1 1.89067 0.00000 0.00002 -0.00002 -0.00001 1.89067 A2 1.89839 0.00000 0.00000 -0.00003 -0.00003 1.89836 A3 1.91716 0.00000 -0.00001 0.00003 0.00002 1.91719 A4 1.89617 0.00000 0.00000 0.00001 0.00000 1.89617 A5 1.92831 0.00000 0.00000 0.00003 0.00003 1.92834 A6 1.93231 0.00000 -0.00001 -0.00001 -0.00002 1.93229 A7 1.91407 0.00000 0.00001 0.00001 0.00002 1.91409 A8 1.93827 -0.00001 0.00002 -0.00002 0.00001 1.93828 A9 1.82383 0.00000 -0.00002 0.00003 0.00001 1.82384 A10 1.93315 0.00000 0.00000 0.00001 0.00001 1.93316 A11 1.88592 0.00000 -0.00002 -0.00002 -0.00003 1.88589 A12 1.96484 0.00000 0.00000 -0.00001 -0.00002 1.96482 A13 1.88669 0.00000 -0.00001 0.00001 0.00000 1.88670 A14 1.88767 0.00000 0.00001 -0.00005 -0.00004 1.88763 A15 2.03133 0.00001 0.00000 0.00007 0.00007 2.03140 A16 1.87474 0.00000 0.00003 -0.00001 0.00002 1.87476 A17 1.89764 0.00000 0.00003 0.00001 0.00004 1.89768 A18 1.88021 0.00000 -0.00005 -0.00004 -0.00009 1.88012 A19 1.93412 0.00000 -0.00002 0.00006 0.00004 1.93416 A20 2.00960 0.00000 0.00001 -0.00005 -0.00003 2.00957 A21 1.88575 0.00000 0.00001 -0.00008 -0.00007 1.88568 A22 1.93235 0.00000 -0.00005 0.00004 -0.00001 1.93234 A23 1.77225 0.00000 0.00001 0.00005 0.00007 1.77231 A24 1.91411 0.00000 0.00004 -0.00002 0.00002 1.91413 A25 1.93279 0.00001 0.00003 0.00014 0.00016 1.93296 A26 1.91177 -0.00001 0.00000 -0.00007 -0.00007 1.91171 A27 1.92587 0.00000 -0.00003 -0.00005 -0.00008 1.92579 A28 1.90604 0.00000 0.00001 0.00001 0.00002 1.90606 A29 1.89886 0.00000 -0.00001 -0.00005 -0.00006 1.89880 A30 1.88781 0.00001 0.00000 0.00001 0.00001 1.88783 A31 1.90057 0.00002 0.00002 0.00002 0.00004 1.90061 A32 1.76306 0.00002 0.00001 0.00010 0.00010 1.76317 A33 1.96742 -0.00003 -0.00002 -0.00009 -0.00010 1.96732 D1 -1.11051 0.00000 0.00017 0.00025 0.00042 -1.11008 D2 1.03187 0.00000 0.00020 0.00025 0.00046 1.03233 D3 -3.12844 0.00000 0.00020 0.00025 0.00045 -3.12799 D4 3.08785 0.00000 0.00015 0.00025 0.00040 3.08825 D5 -1.05296 0.00000 0.00018 0.00025 0.00044 -1.05253 D6 1.06991 0.00000 0.00018 0.00025 0.00042 1.07034 D7 0.98642 0.00000 0.00017 0.00023 0.00039 0.98681 D8 3.12880 0.00000 0.00020 0.00023 0.00042 3.12922 D9 -1.03151 0.00000 0.00019 0.00022 0.00041 -1.03110 D10 1.04427 0.00000 0.00011 0.00052 0.00063 1.04490 D11 -0.98050 0.00000 0.00008 0.00055 0.00063 -0.97987 D12 -3.09863 0.00000 0.00014 0.00059 0.00073 -3.09790 D13 -3.10759 0.00000 0.00014 0.00052 0.00066 -3.10693 D14 1.15082 0.00000 0.00011 0.00055 0.00067 1.15148 D15 -0.96731 0.00000 0.00017 0.00060 0.00077 -0.96654 D16 -0.99393 0.00000 0.00013 0.00050 0.00062 -0.99331 D17 -3.01871 0.00000 0.00009 0.00053 0.00062 -3.01808 D18 1.14635 0.00000 0.00016 0.00057 0.00073 1.14708 D19 2.83940 0.00000 0.00021 0.00031 0.00052 2.83992 D20 0.80191 0.00000 0.00022 0.00029 0.00051 0.80242 D21 -1.33852 0.00000 0.00022 0.00030 0.00053 -1.33799 D22 -1.11664 0.00000 -0.00010 -0.00052 -0.00062 -1.11726 D23 1.09326 0.00000 -0.00018 -0.00045 -0.00063 1.09264 D24 -3.04395 0.00000 -0.00011 -0.00057 -0.00068 -3.04463 D25 1.01792 0.00000 -0.00009 -0.00045 -0.00054 1.01738 D26 -3.05536 0.00000 -0.00017 -0.00037 -0.00054 -3.05590 D27 -0.90939 0.00000 -0.00010 -0.00050 -0.00059 -0.90999 D28 3.04448 0.00000 -0.00007 -0.00048 -0.00055 3.04393 D29 -1.02881 0.00000 -0.00015 -0.00040 -0.00055 -1.02936 D30 1.11717 0.00000 -0.00008 -0.00053 -0.00061 1.11656 D31 0.93183 -0.00001 -0.00050 -0.00092 -0.00142 0.93041 D32 -1.17143 -0.00001 -0.00053 -0.00098 -0.00151 -1.17294 D33 3.03534 -0.00001 -0.00051 -0.00093 -0.00144 3.03390 D34 -3.14055 0.00000 -0.00056 -0.00084 -0.00140 3.14123 D35 1.03938 0.00000 -0.00060 -0.00090 -0.00150 1.03788 D36 -1.03704 0.00000 -0.00058 -0.00084 -0.00142 -1.03847 D37 -1.19894 0.00000 -0.00055 -0.00076 -0.00132 -1.20026 D38 2.98098 0.00000 -0.00059 -0.00082 -0.00141 2.97957 D39 0.90456 0.00000 -0.00057 -0.00077 -0.00134 0.90323 D40 -1.12999 0.00000 -0.00015 -0.00051 -0.00066 -1.13065 D41 3.11785 0.00000 -0.00013 -0.00057 -0.00070 3.11715 D42 1.07310 -0.00001 -0.00010 -0.00064 -0.00073 1.07236 D43 -1.98676 -0.00001 -0.00011 -0.00027 -0.00038 -1.98714 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003371 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-4.457086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740523 2.447920 0.985574 2 6 0 2.193106 1.711627 0.323268 3 1 0 2.254180 2.141624 -0.676558 4 1 0 3.201634 1.499284 0.672850 5 6 0 1.352632 0.446716 0.307434 6 1 0 1.345051 -0.002599 1.304197 7 6 0 -0.067529 0.738514 -0.164734 8 1 0 -0.011354 1.151306 -1.174097 9 1 0 -0.488851 1.511385 0.481471 10 6 0 -1.033087 -0.437096 -0.170802 11 1 0 -0.710801 -1.198215 -0.877148 12 6 0 -1.310101 -1.048312 1.185152 13 1 0 -1.632641 -0.286308 1.893268 14 1 0 -0.407388 -1.526236 1.560034 15 1 0 -2.088018 -1.806224 1.106887 16 8 0 2.051392 -0.435599 -0.570150 17 8 0 1.587299 -1.766788 -0.352622 18 1 0 2.377341 -2.180364 0.007904 19 8 0 -2.291137 0.011547 -0.776418 20 8 0 -2.889025 0.926406 -0.072489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088856 0.000000 3 H 1.766450 1.090083 0.000000 4 H 1.769902 1.088313 1.769512 0.000000 5 C 2.148290 1.518765 2.157254 2.158758 0.000000 6 H 2.502591 2.149415 3.057384 2.470051 1.093378 7 C 2.741228 2.509096 2.760618 3.459443 1.524777 8 H 3.068299 2.723180 2.522086 3.722310 2.133504 9 H 2.470086 2.694072 3.043428 3.695464 2.134214 10 C 4.165745 3.907612 4.208527 4.732248 2.588723 11 H 4.772108 4.282622 4.470555 4.998614 2.892540 12 C 4.644327 4.542308 5.132811 5.206578 3.177364 13 H 4.436005 4.592710 5.254164 5.296034 3.458908 14 H 4.553837 4.333118 5.053660 4.792275 2.925613 15 H 5.724525 5.596192 6.133585 6.252615 4.189622 16 O 3.291139 2.329991 2.587378 2.571357 1.427200 17 O 4.424704 3.594885 3.978108 3.784824 2.321711 18 H 4.773090 3.909090 4.377583 3.829023 2.835718 19 O 5.029394 4.920164 5.020667 5.872330 3.826376 20 O 4.986704 5.157640 5.319230 6.162779 4.285568 6 7 8 9 10 6 H 0.000000 7 C 2.168499 0.000000 8 H 3.051765 1.091955 0.000000 9 H 2.516391 1.091982 1.760274 0.000000 10 C 2.831951 1.521314 2.138588 2.125612 0.000000 11 H 3.227118 2.161539 2.469342 3.039249 1.087242 12 C 2.856138 2.561040 3.477229 2.778788 1.512922 13 H 3.048630 2.781225 3.755534 2.555998 2.154666 14 H 2.336229 2.866953 3.847278 3.224449 2.138578 15 H 3.883035 3.489282 4.273454 3.735641 2.149391 16 O 2.049288 2.456161 2.671693 3.368900 3.110223 17 O 2.432302 3.008370 3.427212 3.968945 2.944072 18 H 2.736541 3.811435 4.266499 4.697694 3.834310 19 O 4.189394 2.418071 2.579652 2.660832 1.466541 20 O 4.548155 2.829250 3.089516 2.531779 2.305061 11 12 13 14 15 11 H 0.000000 12 C 2.152839 0.000000 13 H 3.058851 1.089086 0.000000 14 H 2.477804 1.088044 1.774742 0.000000 15 H 2.490542 1.088904 1.770850 1.763024 0.000000 16 O 2.881933 3.841372 4.434277 3.431147 4.671807 17 O 2.424802 3.357958 4.195695 2.773967 3.954703 18 H 3.359248 4.032950 4.818921 3.254490 4.613803 19 O 1.992770 2.435876 2.765784 3.372283 2.625336 20 O 3.147403 2.823857 2.629330 3.852156 3.082175 16 17 18 19 20 16 O 0.000000 17 O 1.426451 0.000000 18 H 1.866706 0.961868 0.000000 19 O 4.370359 4.287696 5.216734 0.000000 20 O 5.148829 5.231562 6.114988 1.299981 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724408 -2.458174 0.983506 2 6 0 -2.183054 -1.721541 0.325765 3 1 0 -2.246155 -2.148107 -0.675404 4 1 0 -3.191140 -1.515181 0.680169 5 6 0 -1.348514 -0.452690 0.311280 6 1 0 -1.339006 -0.007044 1.309671 7 6 0 0.071072 -0.736137 -0.167654 8 1 0 0.012752 -1.145442 -1.178315 9 1 0 0.498563 -1.509434 0.473976 10 6 0 1.031146 0.443958 -0.173206 11 1 0 0.702503 1.206185 -0.875416 12 6 0 1.310777 1.051422 1.183896 13 1 0 1.639685 0.288305 1.887871 14 1 0 0.407376 1.523756 1.564166 15 1 0 2.084857 1.813224 1.105341 16 8 0 -2.054873 0.429618 -0.560207 17 8 0 -1.596076 1.762131 -0.339580 18 1 0 -2.386568 2.170695 0.025643 19 8 0 2.288814 0.003410 -0.785521 20 8 0 2.893756 -0.911265 -0.087404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773961 0.9670815 0.8062048 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 499.3584010163 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 = 499.3460844851 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000009 -0.000008 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864940606 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003481 0.000001584 0.000003183 2 6 0.000000789 -0.000003189 -0.000003134 3 1 0.000000440 0.000001315 -0.000004585 4 1 0.000004949 -0.000002226 0.000002950 5 6 -0.000002421 -0.000013452 -0.000001619 6 1 -0.000001408 0.000003170 0.000011146 7 6 0.000003449 -0.000002197 0.000000721 8 1 0.000001907 0.000001604 -0.000006914 9 1 -0.000004488 0.000005468 0.000000699 10 6 -0.000000529 -0.000005460 -0.000000351 11 1 0.000001758 -0.000002752 0.000001546 12 6 0.000004203 0.000001791 0.000000295 13 1 -0.000001687 0.000002685 0.000001862 14 1 0.000007815 -0.000003062 0.000002125 15 1 -0.000007103 -0.000002068 -0.000000164 16 8 0.000017711 0.000020468 -0.000004794 17 8 -0.000030598 -0.000007585 -0.000000995 18 1 0.000019375 -0.000007058 0.000008633 19 8 -0.000015258 0.000023613 0.000004596 20 8 0.000004580 -0.000012651 -0.000015198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030598 RMS 0.000008401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021292 RMS 0.000005077 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.80D-08 DEPred=-4.46D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.44D-03 DXMaxT set to 5.35D-01 ITU= 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00150 0.00368 0.00396 0.00522 0.00614 Eigenvalues --- 0.00704 0.01535 0.03260 0.04014 0.04417 Eigenvalues --- 0.04817 0.04825 0.05493 0.05619 0.05689 Eigenvalues --- 0.05695 0.05814 0.07944 0.08059 0.08895 Eigenvalues --- 0.12811 0.15775 0.15834 0.15996 0.16008 Eigenvalues --- 0.16013 0.16132 0.16452 0.17368 0.19007 Eigenvalues --- 0.19701 0.20356 0.23296 0.27137 0.28356 Eigenvalues --- 0.29316 0.29979 0.31043 0.32286 0.33971 Eigenvalues --- 0.33986 0.34123 0.34187 0.34215 0.34233 Eigenvalues --- 0.34295 0.34425 0.34956 0.35793 0.36524 Eigenvalues --- 0.38523 0.45032 0.52208 0.59960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.50689612D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12288 -0.05132 -0.04863 -0.00370 -0.01923 Iteration 1 RMS(Cart)= 0.00037116 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R2 2.05996 0.00001 0.00000 0.00001 0.00001 2.05997 R3 2.05661 0.00001 0.00000 0.00001 0.00001 2.05662 R4 2.87005 0.00000 -0.00001 0.00001 0.00000 2.87005 R5 2.06619 0.00001 0.00000 0.00002 0.00001 2.06620 R6 2.88141 0.00001 -0.00001 0.00001 0.00000 2.88141 R7 2.69702 0.00000 0.00002 -0.00001 0.00001 2.69703 R8 2.06350 0.00001 -0.00001 0.00002 0.00001 2.06351 R9 2.06355 0.00001 0.00000 0.00002 0.00002 2.06356 R10 2.87487 0.00000 0.00000 0.00001 0.00002 2.87488 R11 2.05459 0.00000 0.00000 0.00001 0.00001 2.05460 R12 2.85901 0.00001 0.00000 0.00002 0.00002 2.85903 R13 2.77136 0.00002 -0.00003 0.00004 0.00001 2.77137 R14 2.05808 0.00000 0.00000 0.00001 0.00000 2.05808 R15 2.05610 0.00001 0.00000 0.00002 0.00002 2.05612 R16 2.05773 0.00001 0.00000 0.00002 0.00001 2.05774 R17 2.69560 0.00002 -0.00001 0.00007 0.00006 2.69566 R18 1.81767 0.00002 -0.00001 0.00003 0.00002 1.81769 R19 2.45661 -0.00002 0.00003 -0.00005 -0.00001 2.45660 A1 1.89067 0.00000 0.00000 0.00000 0.00001 1.89067 A2 1.89836 0.00000 0.00000 0.00000 0.00000 1.89835 A3 1.91719 0.00000 0.00000 -0.00002 -0.00002 1.91716 A4 1.89617 0.00000 0.00000 0.00002 0.00001 1.89618 A5 1.92834 0.00000 0.00001 0.00001 0.00001 1.92835 A6 1.93229 0.00000 0.00000 0.00000 -0.00001 1.93228 A7 1.91409 0.00000 0.00000 -0.00002 -0.00002 1.91407 A8 1.93828 0.00000 0.00001 -0.00002 -0.00001 1.93827 A9 1.82384 0.00000 -0.00001 -0.00004 -0.00005 1.82379 A10 1.93316 0.00000 0.00001 0.00001 0.00001 1.93317 A11 1.88589 0.00000 -0.00001 0.00007 0.00006 1.88595 A12 1.96482 0.00000 0.00001 0.00000 0.00001 1.96483 A13 1.88670 0.00000 0.00000 0.00000 0.00001 1.88670 A14 1.88763 0.00000 -0.00001 0.00000 -0.00001 1.88762 A15 2.03140 0.00000 0.00001 0.00002 0.00003 2.03143 A16 1.87476 0.00000 0.00001 -0.00001 0.00000 1.87476 A17 1.89768 0.00000 0.00001 0.00002 0.00003 1.89771 A18 1.88012 0.00000 -0.00003 -0.00003 -0.00006 1.88006 A19 1.93416 0.00000 0.00000 -0.00001 -0.00001 1.93415 A20 2.00957 0.00000 -0.00001 -0.00001 -0.00001 2.00955 A21 1.88568 0.00000 0.00000 -0.00002 -0.00002 1.88565 A22 1.93234 0.00000 -0.00002 -0.00004 -0.00006 1.93229 A23 1.77231 0.00000 0.00002 0.00001 0.00002 1.77234 A24 1.91413 0.00001 0.00002 0.00007 0.00009 1.91423 A25 1.93296 0.00000 0.00003 0.00002 0.00005 1.93301 A26 1.91171 0.00000 -0.00001 -0.00002 -0.00003 1.91167 A27 1.92579 0.00000 -0.00002 0.00000 -0.00002 1.92577 A28 1.90606 0.00000 0.00000 0.00001 0.00001 1.90607 A29 1.89880 0.00000 -0.00001 -0.00001 -0.00003 1.89877 A30 1.88783 0.00000 0.00000 0.00001 0.00001 1.88784 A31 1.90061 -0.00001 0.00001 -0.00007 -0.00006 1.90056 A32 1.76317 -0.00001 0.00002 -0.00008 -0.00006 1.76310 A33 1.96732 0.00001 -0.00002 0.00006 0.00004 1.96736 D1 -1.11008 0.00000 0.00012 0.00009 0.00021 -1.10987 D2 1.03233 0.00000 0.00013 0.00007 0.00020 1.03253 D3 -3.12799 0.00000 0.00014 0.00004 0.00018 -3.12781 D4 3.08825 0.00000 0.00011 0.00010 0.00021 3.08845 D5 -1.05253 0.00000 0.00012 0.00008 0.00020 -1.05233 D6 1.07034 0.00000 0.00013 0.00005 0.00018 1.07051 D7 0.98681 0.00000 0.00011 0.00008 0.00019 0.98700 D8 3.12922 0.00000 0.00012 0.00006 0.00018 3.12940 D9 -1.03110 0.00000 0.00013 0.00002 0.00015 -1.03094 D10 1.04490 0.00000 0.00006 0.00022 0.00028 1.04518 D11 -0.97987 0.00000 0.00006 0.00023 0.00028 -0.97959 D12 -3.09790 0.00000 0.00009 0.00026 0.00035 -3.09755 D13 -3.10693 0.00000 0.00008 0.00018 0.00026 -3.10667 D14 1.15148 0.00000 0.00007 0.00019 0.00026 1.15174 D15 -0.96654 0.00000 0.00010 0.00022 0.00032 -0.96622 D16 -0.99331 0.00000 0.00007 0.00028 0.00035 -0.99296 D17 -3.01808 0.00000 0.00006 0.00029 0.00035 -3.01774 D18 1.14708 0.00000 0.00010 0.00031 0.00041 1.14749 D19 2.83992 0.00000 0.00007 0.00022 0.00029 2.84021 D20 0.80242 0.00000 0.00008 0.00023 0.00031 0.80273 D21 -1.33799 0.00000 0.00008 0.00017 0.00025 -1.33774 D22 -1.11726 0.00000 -0.00023 -0.00019 -0.00042 -1.11768 D23 1.09264 -0.00001 -0.00027 -0.00026 -0.00052 1.09211 D24 -3.04463 0.00000 -0.00025 -0.00018 -0.00043 -3.04506 D25 1.01738 0.00000 -0.00021 -0.00016 -0.00037 1.01701 D26 -3.05590 0.00000 -0.00024 -0.00023 -0.00047 -3.05638 D27 -0.90999 0.00000 -0.00023 -0.00015 -0.00038 -0.91037 D28 3.04393 0.00000 -0.00021 -0.00018 -0.00039 3.04354 D29 -1.02936 -0.00001 -0.00024 -0.00025 -0.00049 -1.02985 D30 1.11656 0.00000 -0.00023 -0.00017 -0.00040 1.11616 D31 0.93041 0.00000 -0.00034 -0.00020 -0.00054 0.92987 D32 -1.17294 0.00000 -0.00036 -0.00021 -0.00057 -1.17351 D33 3.03390 0.00000 -0.00035 -0.00021 -0.00055 3.03334 D34 3.14123 0.00000 -0.00036 -0.00026 -0.00062 3.14061 D35 1.03788 0.00000 -0.00039 -0.00026 -0.00065 1.03724 D36 -1.03847 0.00000 -0.00037 -0.00026 -0.00063 -1.03910 D37 -1.20026 0.00000 -0.00034 -0.00023 -0.00057 -1.20083 D38 2.97957 0.00000 -0.00036 -0.00024 -0.00060 2.97897 D39 0.90323 0.00000 -0.00035 -0.00023 -0.00058 0.90264 D40 -1.13065 0.00000 -0.00012 -0.00015 -0.00027 -1.13091 D41 3.11715 0.00000 -0.00012 -0.00013 -0.00026 3.11689 D42 1.07236 0.00000 -0.00012 -0.00012 -0.00024 1.07212 D43 -1.98714 0.00000 -0.00006 -0.00052 -0.00058 -1.98772 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.068848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5248 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4272 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.092 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5213 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0872 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5129 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4665 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.088 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4265 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3273 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7678 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8468 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6426 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4856 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7121 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6691 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.0553 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.4983 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.7619 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0537 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.5758 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.0997 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1531 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.3908 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.4157 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.7289 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7228 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.8192 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1398 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.0412 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7152 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.5461 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.6719 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7502 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5327 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.3396 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.2093 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7932 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1646 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.897 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.022 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.7191 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.6029 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.148 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.2207 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.9436 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.3055 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.3258 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.5402 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.2911 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.0776 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.8684 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -56.1425 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.4963 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.014 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.9752 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -55.3787 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -56.9126 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -172.9235 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 65.7227 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 162.7154 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 45.975 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.6613 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -64.0143 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 62.6035 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -174.4444 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 58.2918 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -175.0904 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -52.1383 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 174.4043 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -58.9779 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 63.9742 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 53.3086 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.2046 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.8295 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.9794 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.4662 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.4997 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -68.7699 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 170.717 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 51.7511 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -64.7813 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 178.5994 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 61.4418 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -113.8545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740523 2.447920 0.985574 2 6 0 2.193106 1.711627 0.323268 3 1 0 2.254180 2.141624 -0.676558 4 1 0 3.201634 1.499284 0.672850 5 6 0 1.352632 0.446716 0.307434 6 1 0 1.345051 -0.002599 1.304197 7 6 0 -0.067529 0.738514 -0.164734 8 1 0 -0.011354 1.151306 -1.174097 9 1 0 -0.488851 1.511385 0.481471 10 6 0 -1.033087 -0.437096 -0.170802 11 1 0 -0.710801 -1.198215 -0.877148 12 6 0 -1.310101 -1.048312 1.185152 13 1 0 -1.632641 -0.286308 1.893268 14 1 0 -0.407388 -1.526236 1.560034 15 1 0 -2.088018 -1.806224 1.106887 16 8 0 2.051392 -0.435599 -0.570150 17 8 0 1.587299 -1.766788 -0.352622 18 1 0 2.377341 -2.180364 0.007904 19 8 0 -2.291137 0.011547 -0.776418 20 8 0 -2.889025 0.926406 -0.072489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088856 0.000000 3 H 1.766450 1.090083 0.000000 4 H 1.769902 1.088313 1.769512 0.000000 5 C 2.148290 1.518765 2.157254 2.158758 0.000000 6 H 2.502591 2.149415 3.057384 2.470051 1.093378 7 C 2.741228 2.509096 2.760618 3.459443 1.524777 8 H 3.068299 2.723180 2.522086 3.722310 2.133504 9 H 2.470086 2.694072 3.043428 3.695464 2.134214 10 C 4.165745 3.907612 4.208527 4.732248 2.588723 11 H 4.772108 4.282622 4.470555 4.998614 2.892540 12 C 4.644327 4.542308 5.132811 5.206578 3.177364 13 H 4.436005 4.592710 5.254164 5.296034 3.458908 14 H 4.553837 4.333118 5.053660 4.792275 2.925613 15 H 5.724525 5.596192 6.133585 6.252615 4.189622 16 O 3.291139 2.329991 2.587378 2.571357 1.427200 17 O 4.424704 3.594885 3.978108 3.784824 2.321711 18 H 4.773090 3.909090 4.377583 3.829023 2.835718 19 O 5.029394 4.920164 5.020667 5.872330 3.826376 20 O 4.986704 5.157640 5.319230 6.162779 4.285568 6 7 8 9 10 6 H 0.000000 7 C 2.168499 0.000000 8 H 3.051765 1.091955 0.000000 9 H 2.516391 1.091982 1.760274 0.000000 10 C 2.831951 1.521314 2.138588 2.125612 0.000000 11 H 3.227118 2.161539 2.469342 3.039249 1.087242 12 C 2.856138 2.561040 3.477229 2.778788 1.512922 13 H 3.048630 2.781225 3.755534 2.555998 2.154666 14 H 2.336229 2.866953 3.847278 3.224449 2.138578 15 H 3.883035 3.489282 4.273454 3.735641 2.149391 16 O 2.049288 2.456161 2.671693 3.368900 3.110223 17 O 2.432302 3.008370 3.427212 3.968945 2.944072 18 H 2.736541 3.811435 4.266499 4.697694 3.834310 19 O 4.189394 2.418071 2.579652 2.660832 1.466541 20 O 4.548155 2.829250 3.089516 2.531779 2.305061 11 12 13 14 15 11 H 0.000000 12 C 2.152839 0.000000 13 H 3.058851 1.089086 0.000000 14 H 2.477804 1.088044 1.774742 0.000000 15 H 2.490542 1.088904 1.770850 1.763024 0.000000 16 O 2.881933 3.841372 4.434277 3.431147 4.671807 17 O 2.424802 3.357958 4.195695 2.773967 3.954703 18 H 3.359248 4.032950 4.818921 3.254490 4.613803 19 O 1.992770 2.435876 2.765784 3.372283 2.625336 20 O 3.147403 2.823857 2.629330 3.852156 3.082175 16 17 18 19 20 16 O 0.000000 17 O 1.426451 0.000000 18 H 1.866706 0.961868 0.000000 19 O 4.370359 4.287696 5.216734 0.000000 20 O 5.148829 5.231562 6.114988 1.299981 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724408 -2.458174 0.983506 2 6 0 -2.183054 -1.721541 0.325765 3 1 0 -2.246155 -2.148107 -0.675404 4 1 0 -3.191140 -1.515181 0.680169 5 6 0 -1.348514 -0.452690 0.311280 6 1 0 -1.339006 -0.007044 1.309671 7 6 0 0.071072 -0.736137 -0.167654 8 1 0 0.012752 -1.145442 -1.178315 9 1 0 0.498563 -1.509434 0.473976 10 6 0 1.031146 0.443958 -0.173206 11 1 0 0.702503 1.206185 -0.875416 12 6 0 1.310777 1.051422 1.183896 13 1 0 1.639685 0.288305 1.887871 14 1 0 0.407376 1.523756 1.564166 15 1 0 2.084857 1.813224 1.105341 16 8 0 -2.054873 0.429618 -0.560207 17 8 0 -1.596076 1.762131 -0.339580 18 1 0 -2.386568 2.170695 0.025643 19 8 0 2.288814 0.003410 -0.785521 20 8 0 2.893756 -0.911265 -0.087404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773961 0.9670815 0.8062048 ********************************************************************** 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 -- -19.36516 -19.32268 -19.32251 -19.31445 -10.35643 Alpha occ. eigenvalues -- -10.35140 -10.29475 -10.29052 -10.28360 -1.30032 Alpha occ. eigenvalues -- -1.24720 -1.03419 -0.98332 -0.89256 -0.85090 Alpha occ. eigenvalues -- -0.80308 -0.71827 -0.68176 -0.64306 -0.61906 Alpha occ. eigenvalues -- -0.60353 -0.58760 -0.58164 -0.54324 -0.52526 Alpha occ. eigenvalues -- -0.51759 -0.50076 -0.49010 -0.48502 -0.47460 Alpha occ. eigenvalues -- -0.45541 -0.43306 -0.43007 -0.40227 -0.36701 Alpha occ. eigenvalues -- -0.35935 -0.35533 Alpha virt. eigenvalues -- 0.02484 0.03242 0.03875 0.04229 0.05244 Alpha virt. eigenvalues -- 0.05608 0.05903 0.06159 0.07092 0.07864 Alpha virt. eigenvalues -- 0.08200 0.09089 0.10375 0.10558 0.10887 Alpha virt. eigenvalues -- 0.11706 0.12197 0.12726 0.13063 0.13092 Alpha virt. eigenvalues -- 0.13599 0.14233 0.14371 0.14816 0.15057 Alpha virt. eigenvalues -- 0.15679 0.16020 0.16257 0.16615 0.17667 Alpha virt. eigenvalues -- 0.18018 0.18627 0.19736 0.20012 0.20690 Alpha virt. eigenvalues -- 0.21361 0.22003 0.22683 0.22859 0.23409 Alpha virt. eigenvalues -- 0.23785 0.24388 0.25241 0.25687 0.26129 Alpha virt. eigenvalues -- 0.26212 0.27005 0.27124 0.27473 0.27910 Alpha virt. eigenvalues -- 0.28645 0.28730 0.29397 0.29681 0.30453 Alpha virt. eigenvalues -- 0.30943 0.31428 0.31640 0.32141 0.32641 Alpha virt. eigenvalues -- 0.33226 0.34108 0.34469 0.35059 0.35085 Alpha virt. eigenvalues -- 0.36161 0.37170 0.37686 0.37954 0.38431 Alpha virt. eigenvalues -- 0.38693 0.39170 0.39587 0.39963 0.40370 Alpha virt. eigenvalues -- 0.40613 0.41144 0.41968 0.42199 0.42476 Alpha virt. eigenvalues -- 0.42492 0.43198 0.43303 0.44083 0.44884 Alpha virt. eigenvalues -- 0.45131 0.45470 0.45925 0.46476 0.47138 Alpha virt. eigenvalues -- 0.47432 0.48315 0.49475 0.49814 0.50145 Alpha virt. eigenvalues -- 0.50591 0.50798 0.51901 0.52197 0.52661 Alpha virt. eigenvalues -- 0.53335 0.53962 0.54324 0.54687 0.55951 Alpha virt. eigenvalues -- 0.56937 0.57405 0.57598 0.58720 0.58778 Alpha virt. eigenvalues -- 0.59181 0.60212 0.60630 0.61025 0.61725 Alpha virt. eigenvalues -- 0.62369 0.63335 0.63752 0.64737 0.65747 Alpha virt. eigenvalues -- 0.66401 0.66796 0.68067 0.68678 0.69585 Alpha virt. eigenvalues -- 0.69963 0.70333 0.71442 0.71804 0.73312 Alpha virt. eigenvalues -- 0.73562 0.74620 0.74872 0.75965 0.76645 Alpha virt. eigenvalues -- 0.77973 0.78902 0.79219 0.79345 0.80140 Alpha virt. eigenvalues -- 0.80412 0.80641 0.81937 0.82749 0.83177 Alpha virt. eigenvalues -- 0.83750 0.84304 0.84869 0.85409 0.86342 Alpha virt. eigenvalues -- 0.86453 0.87670 0.87974 0.88104 0.89393 Alpha virt. eigenvalues -- 0.89784 0.90383 0.91490 0.91760 0.91975 Alpha virt. eigenvalues -- 0.92195 0.93264 0.93420 0.94559 0.95435 Alpha virt. eigenvalues -- 0.95669 0.96392 0.96901 0.97458 0.98495 Alpha virt. eigenvalues -- 0.99098 0.99631 0.99741 1.00168 1.00660 Alpha virt. eigenvalues -- 1.02302 1.02661 1.03408 1.03849 1.04203 Alpha virt. eigenvalues -- 1.04949 1.06287 1.06887 1.07721 1.08376 Alpha virt. eigenvalues -- 1.09067 1.09722 1.09940 1.10095 1.11067 Alpha virt. eigenvalues -- 1.12010 1.12747 1.13225 1.13868 1.14677 Alpha virt. eigenvalues -- 1.15307 1.15715 1.16171 1.16982 1.17438 Alpha virt. eigenvalues -- 1.18631 1.19793 1.21179 1.22034 1.23295 Alpha virt. eigenvalues -- 1.23548 1.23838 1.25142 1.25975 1.26607 Alpha virt. eigenvalues -- 1.26963 1.27802 1.28267 1.28588 1.30084 Alpha virt. eigenvalues -- 1.30369 1.31057 1.32270 1.34056 1.34149 Alpha virt. eigenvalues -- 1.35047 1.36172 1.36375 1.37581 1.38449 Alpha virt. eigenvalues -- 1.39679 1.40445 1.40521 1.41298 1.43384 Alpha virt. eigenvalues -- 1.44058 1.44745 1.45211 1.46968 1.47203 Alpha virt. eigenvalues -- 1.47750 1.48574 1.49378 1.50586 1.51015 Alpha virt. eigenvalues -- 1.51151 1.51951 1.53201 1.54242 1.54845 Alpha virt. eigenvalues -- 1.55501 1.56130 1.56802 1.57631 1.58488 Alpha virt. eigenvalues -- 1.58894 1.59389 1.59891 1.61104 1.62468 Alpha virt. eigenvalues -- 1.63341 1.64017 1.64279 1.65221 1.65752 Alpha virt. eigenvalues -- 1.66370 1.67337 1.67805 1.68802 1.69718 Alpha virt. eigenvalues -- 1.70696 1.71190 1.71635 1.72297 1.73835 Alpha virt. eigenvalues -- 1.74603 1.74832 1.75941 1.76586 1.76967 Alpha virt. eigenvalues -- 1.78233 1.78558 1.79792 1.80079 1.81536 Alpha virt. eigenvalues -- 1.81892 1.83225 1.84595 1.85626 1.86482 Alpha virt. eigenvalues -- 1.86995 1.87682 1.88983 1.89222 1.90163 Alpha virt. eigenvalues -- 1.90676 1.91923 1.92730 1.93815 1.94471 Alpha virt. eigenvalues -- 1.96596 1.97598 1.98183 1.99681 2.01288 Alpha virt. eigenvalues -- 2.02230 2.02889 2.03227 2.03617 2.05171 Alpha virt. eigenvalues -- 2.05910 2.07608 2.08535 2.09212 2.09683 Alpha virt. eigenvalues -- 2.12129 2.12569 2.13365 2.14708 2.15142 Alpha virt. eigenvalues -- 2.16558 2.16858 2.18273 2.18600 2.19691 Alpha virt. eigenvalues -- 2.20646 2.21426 2.22629 2.23303 2.24791 Alpha virt. eigenvalues -- 2.25921 2.27425 2.28295 2.29366 2.29904 Alpha virt. eigenvalues -- 2.30918 2.32120 2.34108 2.34502 2.36618 Alpha virt. eigenvalues -- 2.37456 2.38412 2.38781 2.41522 2.42235 Alpha virt. eigenvalues -- 2.42847 2.44600 2.46001 2.47423 2.48879 Alpha virt. eigenvalues -- 2.50285 2.50601 2.53793 2.56775 2.57516 Alpha virt. eigenvalues -- 2.58745 2.60174 2.61844 2.62236 2.64322 Alpha virt. eigenvalues -- 2.65745 2.66247 2.68570 2.70357 2.72597 Alpha virt. eigenvalues -- 2.75043 2.77089 2.78261 2.79223 2.80883 Alpha virt. eigenvalues -- 2.84092 2.84878 2.85617 2.87588 2.89048 Alpha virt. eigenvalues -- 2.91350 2.92786 2.97008 2.98222 3.00038 Alpha virt. eigenvalues -- 3.01464 3.04688 3.07502 3.10310 3.11315 Alpha virt. eigenvalues -- 3.13102 3.14571 3.15455 3.18763 3.20584 Alpha virt. eigenvalues -- 3.21928 3.23668 3.24960 3.26121 3.28247 Alpha virt. eigenvalues -- 3.30600 3.31863 3.32057 3.33449 3.35909 Alpha virt. eigenvalues -- 3.36191 3.39404 3.40287 3.41049 3.43293 Alpha virt. eigenvalues -- 3.44681 3.45917 3.47144 3.48302 3.49691 Alpha virt. eigenvalues -- 3.50779 3.51594 3.51805 3.53681 3.54719 Alpha virt. eigenvalues -- 3.55927 3.57677 3.58853 3.60137 3.61459 Alpha virt. eigenvalues -- 3.63432 3.64176 3.65823 3.66450 3.67957 Alpha virt. eigenvalues -- 3.69423 3.70015 3.71138 3.73939 3.74506 Alpha virt. eigenvalues -- 3.75521 3.76599 3.78766 3.79017 3.80056 Alpha virt. eigenvalues -- 3.82168 3.82923 3.84980 3.85837 3.86478 Alpha virt. eigenvalues -- 3.88065 3.91017 3.93035 3.93831 3.95073 Alpha virt. eigenvalues -- 3.96572 3.97176 3.98091 3.99222 4.01060 Alpha virt. eigenvalues -- 4.01324 4.04179 4.05127 4.05786 4.06238 Alpha virt. eigenvalues -- 4.06743 4.08995 4.09781 4.10754 4.11291 Alpha virt. eigenvalues -- 4.13559 4.14525 4.15212 4.17496 4.19077 Alpha virt. eigenvalues -- 4.20449 4.21888 4.23076 4.24374 4.26712 Alpha virt. eigenvalues -- 4.28510 4.30468 4.32957 4.34593 4.34922 Alpha virt. eigenvalues -- 4.36101 4.39398 4.41238 4.41875 4.42505 Alpha virt. eigenvalues -- 4.43799 4.45994 4.48965 4.50244 4.51212 Alpha virt. eigenvalues -- 4.51612 4.52985 4.53818 4.55097 4.57112 Alpha virt. eigenvalues -- 4.59163 4.61034 4.61870 4.63404 4.65101 Alpha virt. eigenvalues -- 4.66056 4.68187 4.69198 4.70577 4.71416 Alpha virt. eigenvalues -- 4.72436 4.75089 4.76059 4.78057 4.79061 Alpha virt. eigenvalues -- 4.82977 4.83783 4.86480 4.88773 4.89539 Alpha virt. eigenvalues -- 4.90218 4.93657 4.94966 4.95474 4.98010 Alpha virt. eigenvalues -- 5.00511 5.02489 5.02980 5.03922 5.04917 Alpha virt. eigenvalues -- 5.07712 5.09747 5.10941 5.11692 5.13272 Alpha virt. eigenvalues -- 5.13936 5.16738 5.17493 5.20781 5.21277 Alpha virt. eigenvalues -- 5.22297 5.23194 5.25994 5.26827 5.28264 Alpha virt. eigenvalues -- 5.29914 5.31629 5.32437 5.34311 5.35509 Alpha virt. eigenvalues -- 5.36960 5.39923 5.44665 5.45359 5.47754 Alpha virt. eigenvalues -- 5.52309 5.53654 5.55519 5.58720 5.59197 Alpha virt. eigenvalues -- 5.62337 5.64265 5.66462 5.69148 5.71985 Alpha virt. eigenvalues -- 5.77691 5.80405 5.82803 5.85727 5.87605 Alpha virt. eigenvalues -- 5.92132 5.93079 5.93777 5.95285 5.97677 Alpha virt. eigenvalues -- 6.01778 6.05590 6.06220 6.06808 6.08245 Alpha virt. eigenvalues -- 6.19041 6.22215 6.25263 6.26146 6.28334 Alpha virt. eigenvalues -- 6.29786 6.32488 6.37753 6.39873 6.43170 Alpha virt. eigenvalues -- 6.45048 6.47950 6.51544 6.52767 6.54742 Alpha virt. eigenvalues -- 6.58255 6.58856 6.61306 6.64152 6.65591 Alpha virt. eigenvalues -- 6.67436 6.67857 6.71189 6.73644 6.76907 Alpha virt. eigenvalues -- 6.79685 6.82550 6.83299 6.87592 6.91743 Alpha virt. eigenvalues -- 6.93342 6.94552 6.99422 7.01400 7.02672 Alpha virt. eigenvalues -- 7.02708 7.10111 7.11251 7.14451 7.18815 Alpha virt. eigenvalues -- 7.19465 7.24422 7.26749 7.28280 7.33692 Alpha virt. eigenvalues -- 7.39243 7.48171 7.49150 7.62516 7.71938 Alpha virt. eigenvalues -- 7.79994 7.82719 7.98169 8.24994 8.31779 Alpha virt. eigenvalues -- 8.38743 13.53180 15.00794 15.32441 15.75119 Alpha virt. eigenvalues -- 17.38857 17.51775 17.68464 18.15588 19.35713 Beta occ. eigenvalues -- -19.35609 -19.32268 -19.32252 -19.29776 -10.35645 Beta occ. eigenvalues -- -10.35174 -10.29451 -10.29050 -10.28340 -1.27173 Beta occ. eigenvalues -- -1.24719 -1.03411 -0.95799 -0.88408 -0.84300 Beta occ. eigenvalues -- -0.80208 -0.71403 -0.67570 -0.64258 -0.61706 Beta occ. eigenvalues -- -0.58732 -0.57703 -0.56054 -0.52613 -0.51828 Beta occ. eigenvalues -- -0.51115 -0.49476 -0.48957 -0.47473 -0.46851 Beta occ. eigenvalues -- -0.44863 -0.43112 -0.41999 -0.40167 -0.36488 Beta occ. eigenvalues -- -0.34073 Beta virt. eigenvalues -- -0.02426 0.02489 0.03249 0.03897 0.04242 Beta virt. eigenvalues -- 0.05268 0.05608 0.05902 0.06207 0.07155 Beta virt. eigenvalues -- 0.07885 0.08238 0.09097 0.10375 0.10571 Beta virt. eigenvalues -- 0.10909 0.11724 0.12225 0.12813 0.13092 Beta virt. eigenvalues -- 0.13172 0.13619 0.14289 0.14382 0.14910 Beta virt. eigenvalues -- 0.15117 0.15706 0.16089 0.16303 0.16692 Beta virt. eigenvalues -- 0.17698 0.18217 0.18731 0.19892 0.20036 Beta virt. eigenvalues -- 0.20763 0.21448 0.22038 0.22810 0.22906 Beta virt. eigenvalues -- 0.23586 0.23970 0.24657 0.25422 0.25791 Beta virt. eigenvalues -- 0.26223 0.26365 0.27105 0.27306 0.27475 Beta virt. eigenvalues -- 0.27945 0.28694 0.28857 0.29558 0.29962 Beta virt. eigenvalues -- 0.30556 0.30998 0.31438 0.31811 0.32245 Beta virt. eigenvalues -- 0.32709 0.33269 0.34160 0.34470 0.35079 Beta virt. eigenvalues -- 0.35109 0.36177 0.37202 0.37738 0.37969 Beta virt. eigenvalues -- 0.38471 0.38745 0.39186 0.39633 0.39987 Beta virt. eigenvalues -- 0.40408 0.40716 0.41173 0.42017 0.42230 Beta virt. eigenvalues -- 0.42487 0.42499 0.43217 0.43351 0.44126 Beta virt. eigenvalues -- 0.44925 0.45155 0.45537 0.45935 0.46515 Beta virt. eigenvalues -- 0.47163 0.47445 0.48335 0.49511 0.49838 Beta virt. eigenvalues -- 0.50152 0.50629 0.50862 0.51938 0.52224 Beta virt. eigenvalues -- 0.52683 0.53362 0.53987 0.54330 0.54718 Beta virt. eigenvalues -- 0.55990 0.57013 0.57425 0.57603 0.58745 Beta virt. eigenvalues -- 0.58812 0.59211 0.60242 0.60658 0.61122 Beta virt. eigenvalues -- 0.61759 0.62408 0.63359 0.63757 0.64811 Beta virt. eigenvalues -- 0.65853 0.66441 0.66971 0.68151 0.68692 Beta virt. eigenvalues -- 0.69618 0.69993 0.70390 0.71528 0.71839 Beta virt. eigenvalues -- 0.73369 0.73589 0.74701 0.75007 0.76080 Beta virt. eigenvalues -- 0.76715 0.78032 0.78925 0.79300 0.79407 Beta virt. eigenvalues -- 0.80219 0.80438 0.80901 0.82086 0.82765 Beta virt. eigenvalues -- 0.83278 0.83845 0.84412 0.84898 0.85570 Beta virt. eigenvalues -- 0.86396 0.86564 0.87719 0.88075 0.88188 Beta virt. eigenvalues -- 0.89504 0.89862 0.90512 0.91602 0.91829 Beta virt. eigenvalues -- 0.92184 0.92261 0.93298 0.93560 0.94619 Beta virt. eigenvalues -- 0.95524 0.95911 0.96503 0.96956 0.97612 Beta virt. eigenvalues -- 0.98598 0.99136 0.99678 0.99812 1.00283 Beta virt. eigenvalues -- 1.00690 1.02320 1.02784 1.03533 1.03900 Beta virt. eigenvalues -- 1.04229 1.05011 1.06323 1.07081 1.07766 Beta virt. eigenvalues -- 1.08398 1.09091 1.09813 1.09971 1.10148 Beta virt. eigenvalues -- 1.11131 1.12095 1.12757 1.13272 1.13902 Beta virt. eigenvalues -- 1.14681 1.15330 1.15766 1.16182 1.17083 Beta virt. eigenvalues -- 1.17509 1.18635 1.19842 1.21218 1.22064 Beta virt. eigenvalues -- 1.23317 1.23646 1.23868 1.25181 1.26000 Beta virt. eigenvalues -- 1.26641 1.27032 1.27832 1.28299 1.28651 Beta virt. eigenvalues -- 1.30122 1.30472 1.31129 1.32298 1.34156 Beta virt. eigenvalues -- 1.34349 1.35071 1.36192 1.36499 1.37593 Beta virt. eigenvalues -- 1.38524 1.39766 1.40480 1.40838 1.41397 Beta virt. eigenvalues -- 1.43573 1.44226 1.44841 1.45331 1.47029 Beta virt. eigenvalues -- 1.47254 1.47803 1.48619 1.49489 1.50675 Beta virt. eigenvalues -- 1.51048 1.51181 1.51997 1.53240 1.54297 Beta virt. eigenvalues -- 1.55086 1.55530 1.56172 1.56904 1.57661 Beta virt. eigenvalues -- 1.58526 1.58932 1.59409 1.59908 1.61168 Beta virt. eigenvalues -- 1.62526 1.63377 1.64100 1.64341 1.65373 Beta virt. eigenvalues -- 1.65806 1.66472 1.67503 1.67894 1.68846 Beta virt. eigenvalues -- 1.69771 1.70767 1.71250 1.71716 1.72359 Beta virt. eigenvalues -- 1.73990 1.74670 1.74884 1.75997 1.76640 Beta virt. eigenvalues -- 1.77022 1.78338 1.78701 1.79842 1.80147 Beta virt. eigenvalues -- 1.81567 1.81944 1.83339 1.84646 1.85703 Beta virt. eigenvalues -- 1.86542 1.87140 1.87875 1.89036 1.89391 Beta virt. eigenvalues -- 1.90278 1.90817 1.92010 1.92827 1.94045 Beta virt. eigenvalues -- 1.94550 1.96741 1.97812 1.98463 1.99908 Beta virt. eigenvalues -- 2.01361 2.02466 2.03106 2.03358 2.03831 Beta virt. eigenvalues -- 2.05560 2.06281 2.07820 2.08579 2.09351 Beta virt. eigenvalues -- 2.09854 2.12260 2.12701 2.13567 2.14875 Beta virt. eigenvalues -- 2.15270 2.16691 2.17583 2.18375 2.19338 Beta virt. eigenvalues -- 2.19981 2.21108 2.21535 2.22847 2.23666 Beta virt. eigenvalues -- 2.25391 2.26691 2.27730 2.28590 2.29993 Beta virt. eigenvalues -- 2.30208 2.31336 2.32302 2.34405 2.34746 Beta virt. eigenvalues -- 2.36832 2.37632 2.38756 2.39113 2.41788 Beta virt. eigenvalues -- 2.42503 2.42963 2.44812 2.46132 2.47562 Beta virt. eigenvalues -- 2.49077 2.50397 2.50896 2.53878 2.56918 Beta virt. eigenvalues -- 2.57828 2.59060 2.60446 2.62073 2.62559 Beta virt. eigenvalues -- 2.64608 2.65952 2.66429 2.68937 2.70742 Beta virt. eigenvalues -- 2.72807 2.75147 2.77258 2.78571 2.79494 Beta virt. eigenvalues -- 2.81112 2.84361 2.84962 2.85857 2.87713 Beta virt. eigenvalues -- 2.89207 2.91546 2.93029 2.97164 2.98428 Beta virt. eigenvalues -- 3.00466 3.01973 3.04894 3.07879 3.10524 Beta virt. eigenvalues -- 3.11537 3.13554 3.14773 3.15615 3.18829 Beta virt. eigenvalues -- 3.20766 3.21962 3.23892 3.25822 3.26455 Beta virt. eigenvalues -- 3.28322 3.30750 3.31977 3.32237 3.33912 Beta virt. eigenvalues -- 3.35993 3.36305 3.39473 3.40516 3.41247 Beta virt. eigenvalues -- 3.43385 3.44739 3.45941 3.47219 3.48456 Beta virt. eigenvalues -- 3.49856 3.50862 3.51663 3.51884 3.53791 Beta virt. eigenvalues -- 3.54804 3.56116 3.57809 3.58907 3.60195 Beta virt. eigenvalues -- 3.61627 3.63521 3.64223 3.65869 3.66509 Beta virt. eigenvalues -- 3.68014 3.69459 3.70110 3.71167 3.73990 Beta virt. eigenvalues -- 3.74620 3.75549 3.76626 3.78815 3.79054 Beta virt. eigenvalues -- 3.80093 3.82217 3.82991 3.85052 3.85884 Beta virt. eigenvalues -- 3.86526 3.88094 3.91066 3.93109 3.93880 Beta virt. eigenvalues -- 3.95119 3.96625 3.97247 3.98143 3.99263 Beta virt. eigenvalues -- 4.01118 4.01439 4.04223 4.05169 4.05838 Beta virt. eigenvalues -- 4.06308 4.06797 4.09062 4.09844 4.10824 Beta virt. eigenvalues -- 4.11347 4.13620 4.14647 4.15290 4.17587 Beta virt. eigenvalues -- 4.19157 4.20514 4.21937 4.23165 4.24421 Beta virt. eigenvalues -- 4.27025 4.29187 4.30535 4.33063 4.34755 Beta virt. eigenvalues -- 4.35065 4.36324 4.39515 4.41626 4.41935 Beta virt. eigenvalues -- 4.42639 4.44206 4.46077 4.49152 4.50301 Beta virt. eigenvalues -- 4.51280 4.51760 4.53209 4.54372 4.55499 Beta virt. eigenvalues -- 4.58627 4.59415 4.61221 4.62023 4.63494 Beta virt. eigenvalues -- 4.65241 4.66356 4.68417 4.69696 4.70911 Beta virt. eigenvalues -- 4.71513 4.72724 4.75190 4.76348 4.78329 Beta virt. eigenvalues -- 4.79380 4.83123 4.84193 4.86815 4.89062 Beta virt. eigenvalues -- 4.89807 4.90385 4.93799 4.94989 4.95745 Beta virt. eigenvalues -- 4.98061 5.00598 5.02534 5.03130 5.03956 Beta virt. eigenvalues -- 5.04960 5.07763 5.09802 5.10986 5.11741 Beta virt. eigenvalues -- 5.13352 5.14021 5.16816 5.17522 5.20877 Beta virt. eigenvalues -- 5.21324 5.22351 5.23225 5.26076 5.26858 Beta virt. eigenvalues -- 5.28331 5.29950 5.31671 5.32471 5.34351 Beta virt. eigenvalues -- 5.35572 5.37009 5.39982 5.44698 5.45422 Beta virt. eigenvalues -- 5.47810 5.52404 5.53691 5.55577 5.58792 Beta virt. eigenvalues -- 5.59256 5.62493 5.64347 5.66603 5.69263 Beta virt. eigenvalues -- 5.72114 5.78185 5.80630 5.83046 5.85805 Beta virt. eigenvalues -- 5.87657 5.92291 5.93753 5.94554 5.95949 Beta virt. eigenvalues -- 5.98203 6.02542 6.06223 6.06514 6.07475 Beta virt. eigenvalues -- 6.08526 6.19205 6.23019 6.26251 6.27878 Beta virt. eigenvalues -- 6.30662 6.31856 6.33944 6.38236 6.40313 Beta virt. eigenvalues -- 6.43481 6.45202 6.49806 6.51996 6.52894 Beta virt. eigenvalues -- 6.56802 6.58702 6.59468 6.62689 6.65096 Beta virt. eigenvalues -- 6.66818 6.67769 6.68236 6.73055 6.74003 Beta virt. eigenvalues -- 6.77077 6.82955 6.85860 6.87647 6.87674 Beta virt. eigenvalues -- 6.91962 6.94662 6.98412 6.99961 7.01899 Beta virt. eigenvalues -- 7.02973 7.04394 7.10154 7.11452 7.18536 Beta virt. eigenvalues -- 7.19179 7.20775 7.24809 7.27936 7.30602 Beta virt. eigenvalues -- 7.34116 7.40528 7.48776 7.51678 7.62527 Beta virt. eigenvalues -- 7.71950 7.80919 7.82843 7.99463 8.25008 Beta virt. eigenvalues -- 8.32745 8.38818 13.56033 15.00801 15.33835 Beta virt. eigenvalues -- 15.75124 17.38849 17.51798 17.68466 18.15604 Beta virt. eigenvalues -- 19.35741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364404 0.385343 -0.006795 -0.008839 0.007709 0.000658 2 C 0.385343 6.305856 0.408833 0.459760 -0.339779 -0.144738 3 H -0.006795 0.408833 0.397232 0.006422 -0.030400 -0.009552 4 H -0.008839 0.459760 0.006422 0.389365 -0.060100 -0.035289 5 C 0.007709 -0.339779 -0.030400 -0.060100 5.685791 0.449082 6 H 0.000658 -0.144738 -0.009552 -0.035289 0.449082 0.593897 7 C 0.012944 0.061407 -0.019660 0.002620 -0.083448 -0.083521 8 H 0.004477 -0.047431 -0.035957 -0.004842 -0.070515 0.015113 9 H -0.026621 0.012124 0.002230 0.001750 0.037502 -0.009268 10 C -0.000738 0.014515 0.008863 -0.002259 -0.035995 -0.019324 11 H 0.000241 0.004923 0.000924 -0.000050 -0.024646 -0.004797 12 C 0.003361 -0.012564 -0.000762 -0.000722 -0.039430 0.010414 13 H 0.001603 0.001754 -0.000264 0.000016 -0.006209 0.004010 14 H 0.000734 -0.001117 -0.000701 -0.000630 -0.001802 -0.008515 15 H -0.000225 -0.001008 0.000051 0.000083 -0.000355 0.001046 16 O -0.010340 0.055429 0.022213 0.025980 -0.237737 -0.093516 17 O -0.000432 -0.008742 -0.003159 0.000035 -0.105982 -0.002659 18 H 0.000448 0.000320 -0.000710 -0.000582 0.019356 0.014707 19 O -0.000760 -0.005143 -0.000360 -0.000154 0.013269 0.000243 20 O 0.000364 0.002470 0.000963 0.000347 -0.005235 0.000551 7 8 9 10 11 12 1 H 0.012944 0.004477 -0.026621 -0.000738 0.000241 0.003361 2 C 0.061407 -0.047431 0.012124 0.014515 0.004923 -0.012564 3 H -0.019660 -0.035957 0.002230 0.008863 0.000924 -0.000762 4 H 0.002620 -0.004842 0.001750 -0.002259 -0.000050 -0.000722 5 C -0.083448 -0.070515 0.037502 -0.035995 -0.024646 -0.039430 6 H -0.083521 0.015113 -0.009268 -0.019324 -0.004797 0.010414 7 C 5.972849 0.494969 0.167508 -0.187895 -0.045439 0.095367 8 H 0.494969 0.586647 -0.065038 -0.134806 -0.012824 0.022224 9 H 0.167508 -0.065038 0.719565 0.000602 -0.008166 -0.100028 10 C -0.187895 -0.134806 0.000602 6.276479 0.273726 -0.260658 11 H -0.045439 -0.012824 -0.008166 0.273726 0.531253 -0.050902 12 C 0.095367 0.022224 -0.100028 -0.260658 -0.050902 6.175037 13 H 0.007118 0.003579 -0.049075 -0.059936 -0.000128 0.402517 14 H 0.005740 0.004095 0.012479 0.029428 0.001880 0.293395 15 H 0.007164 -0.000071 -0.006380 -0.056720 -0.022760 0.478294 16 O 0.130949 0.012441 -0.013058 0.010051 0.022412 0.007481 17 O 0.043938 0.001671 0.007241 0.006498 -0.025330 -0.015131 18 H -0.016585 0.001008 -0.000900 0.000369 0.002364 0.004668 19 O 0.093036 0.011285 0.034678 -0.362391 0.003280 0.038928 20 O 0.018567 -0.009345 -0.039138 -0.057084 -0.009570 0.011624 13 14 15 16 17 18 1 H 0.001603 0.000734 -0.000225 -0.010340 -0.000432 0.000448 2 C 0.001754 -0.001117 -0.001008 0.055429 -0.008742 0.000320 3 H -0.000264 -0.000701 0.000051 0.022213 -0.003159 -0.000710 4 H 0.000016 -0.000630 0.000083 0.025980 0.000035 -0.000582 5 C -0.006209 -0.001802 -0.000355 -0.237737 -0.105982 0.019356 6 H 0.004010 -0.008515 0.001046 -0.093516 -0.002659 0.014707 7 C 0.007118 0.005740 0.007164 0.130949 0.043938 -0.016585 8 H 0.003579 0.004095 -0.000071 0.012441 0.001671 0.001008 9 H -0.049075 0.012479 -0.006380 -0.013058 0.007241 -0.000900 10 C -0.059936 0.029428 -0.056720 0.010051 0.006498 0.000369 11 H -0.000128 0.001880 -0.022760 0.022412 -0.025330 0.002364 12 C 0.402517 0.293395 0.478294 0.007481 -0.015131 0.004668 13 H 0.413754 -0.034507 0.009135 0.000606 -0.002633 -0.000093 14 H -0.034507 0.393036 -0.026039 0.000030 -0.010708 -0.002612 15 H 0.009135 -0.026039 0.407635 -0.000724 0.000757 0.000725 16 O 0.000606 0.000030 -0.000724 8.775684 -0.187223 0.013680 17 O -0.002633 -0.010708 0.000757 -0.187223 8.440408 0.088880 18 H -0.000093 -0.002612 0.000725 0.013680 0.088880 0.776605 19 O 0.009866 -0.005209 0.008597 -0.001132 0.002664 -0.000071 20 O 0.019535 -0.004278 0.002582 0.000250 -0.001201 0.000027 19 20 1 H -0.000760 0.000364 2 C -0.005143 0.002470 3 H -0.000360 0.000963 4 H -0.000154 0.000347 5 C 0.013269 -0.005235 6 H 0.000243 0.000551 7 C 0.093036 0.018567 8 H 0.011285 -0.009345 9 H 0.034678 -0.039138 10 C -0.362391 -0.057084 11 H 0.003280 -0.009570 12 C 0.038928 0.011624 13 H 0.009866 0.019535 14 H -0.005209 -0.004278 15 H 0.008597 0.002582 16 O -0.001132 0.000250 17 O 0.002664 -0.001201 18 H -0.000071 0.000027 19 O 8.695498 -0.271839 20 O -0.271839 8.728773 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000951 -0.002087 -0.000617 -0.001830 0.000091 0.000657 2 C -0.002087 0.015810 0.004675 0.005257 -0.001708 -0.007448 3 H -0.000617 0.004675 0.003751 0.001786 -0.004021 -0.001685 4 H -0.001830 0.005257 0.001786 0.006478 -0.003341 -0.003986 5 C 0.000091 -0.001708 -0.004021 -0.003341 0.012665 -0.006445 6 H 0.000657 -0.007448 -0.001685 -0.003986 -0.006445 0.006452 7 C 0.001208 0.008858 0.002575 -0.000641 -0.001986 -0.001806 8 H 0.000505 -0.009329 -0.003513 -0.001810 0.001321 0.005371 9 H 0.000763 -0.017899 -0.004587 -0.002823 0.023058 0.011184 10 C 0.000252 0.001086 0.000381 -0.000188 -0.009295 0.002150 11 H -0.000062 -0.001353 -0.000107 -0.000110 0.000287 0.001149 12 C 0.000112 0.002116 0.000166 0.000227 -0.008990 -0.005381 13 H 0.000095 0.001487 0.000185 0.000156 -0.005903 -0.002991 14 H -0.000044 -0.001162 -0.000055 -0.000047 0.005776 0.003816 15 H 0.000042 0.000676 0.000059 0.000056 -0.003893 -0.001466 16 O -0.000131 0.001550 0.000927 0.000963 0.000656 -0.000511 17 O 0.000007 -0.000228 -0.000020 -0.000082 -0.000075 0.000091 18 H 0.000005 -0.000017 -0.000016 -0.000027 -0.000144 0.000086 19 O -0.000034 -0.001709 -0.000516 -0.000126 0.003293 0.000343 20 O 0.000064 0.001628 0.000428 0.000094 -0.002026 -0.000140 7 8 9 10 11 12 1 H 0.001208 0.000505 0.000763 0.000252 -0.000062 0.000112 2 C 0.008858 -0.009329 -0.017899 0.001086 -0.001353 0.002116 3 H 0.002575 -0.003513 -0.004587 0.000381 -0.000107 0.000166 4 H -0.000641 -0.001810 -0.002823 -0.000188 -0.000110 0.000227 5 C -0.001986 0.001321 0.023058 -0.009295 0.000287 -0.008990 6 H -0.001806 0.005371 0.011184 0.002150 0.001149 -0.005381 7 C 0.090070 -0.042958 -0.058503 0.018884 -0.009216 0.012276 8 H -0.042958 0.030754 0.023460 -0.003200 0.005193 -0.003307 9 H -0.058503 0.023460 0.048440 -0.016997 0.005342 -0.005002 10 C 0.018884 -0.003200 -0.016997 -0.013877 -0.000892 0.006384 11 H -0.009216 0.005193 0.005342 -0.000892 0.007810 -0.006698 12 C 0.012276 -0.003307 -0.005002 0.006384 -0.006698 0.014784 13 H 0.006647 -0.001573 -0.004997 0.001301 -0.002919 0.003288 14 H -0.010046 0.001076 0.002589 0.004555 0.005222 -0.004302 15 H 0.005991 -0.001274 -0.002371 -0.009713 -0.005951 0.005031 16 O -0.000197 -0.001587 -0.001915 -0.000475 -0.000562 0.000680 17 O 0.000640 -0.000288 -0.000074 -0.000378 0.000465 0.000502 18 H -0.000141 0.000079 0.000060 0.000233 -0.000034 -0.000155 19 O -0.024198 0.016416 0.010818 -0.031746 0.002254 0.004832 20 O 0.015309 -0.013732 -0.013159 0.040454 0.001239 -0.010436 13 14 15 16 17 18 1 H 0.000095 -0.000044 0.000042 -0.000131 0.000007 0.000005 2 C 0.001487 -0.001162 0.000676 0.001550 -0.000228 -0.000017 3 H 0.000185 -0.000055 0.000059 0.000927 -0.000020 -0.000016 4 H 0.000156 -0.000047 0.000056 0.000963 -0.000082 -0.000027 5 C -0.005903 0.005776 -0.003893 0.000656 -0.000075 -0.000144 6 H -0.002991 0.003816 -0.001466 -0.000511 0.000091 0.000086 7 C 0.006647 -0.010046 0.005991 -0.000197 0.000640 -0.000141 8 H -0.001573 0.001076 -0.001274 -0.001587 -0.000288 0.000079 9 H -0.004997 0.002589 -0.002371 -0.001915 -0.000074 0.000060 10 C 0.001301 0.004555 -0.009713 -0.000475 -0.000378 0.000233 11 H -0.002919 0.005222 -0.005951 -0.000562 0.000465 -0.000034 12 C 0.003288 -0.004302 0.005031 0.000680 0.000502 -0.000155 13 H 0.004267 -0.003312 0.005493 0.000269 0.000223 -0.000029 14 H -0.003312 0.006600 -0.010737 -0.000590 -0.000129 0.000024 15 H 0.005493 -0.010737 0.016145 0.000214 0.000151 -0.000032 16 O 0.000269 -0.000590 0.000214 0.000772 0.000135 -0.000112 17 O 0.000223 -0.000129 0.000151 0.000135 -0.000950 0.000318 18 H -0.000029 0.000024 -0.000032 -0.000112 0.000318 -0.000159 19 O 0.004294 -0.003837 0.010214 -0.000129 -0.000111 0.000001 20 O -0.009289 0.004104 -0.009544 0.000140 -0.000012 -0.000011 19 20 1 H -0.000034 0.000064 2 C -0.001709 0.001628 3 H -0.000516 0.000428 4 H -0.000126 0.000094 5 C 0.003293 -0.002026 6 H 0.000343 -0.000140 7 C -0.024198 0.015309 8 H 0.016416 -0.013732 9 H 0.010818 -0.013159 10 C -0.031746 0.040454 11 H 0.002254 0.001239 12 C 0.004832 -0.010436 13 H 0.004294 -0.009289 14 H -0.003837 0.004104 15 H 0.010214 -0.009544 16 O -0.000129 0.000140 17 O -0.000111 -0.000012 18 H 0.000001 -0.000011 19 O 0.480123 -0.169302 20 O -0.169302 0.861247 Mulliken charges and spin densities: 1 2 1 H 0.272464 -0.000052 2 C -1.152214 0.000202 3 H 0.260590 -0.000204 4 H 0.227089 0.000006 5 C 0.828924 -0.000681 6 H 0.321458 -0.000563 7 C -0.677629 0.012765 8 H 0.223321 0.001603 9 H 0.321993 -0.002613 10 C 0.557275 -0.011083 11 H 0.363607 0.001057 12 C -1.063113 0.006129 13 H 0.279353 -0.003308 14 H 0.355300 -0.000500 15 H 0.198212 -0.000908 16 O -0.533478 0.000094 17 O -0.228895 0.000185 18 H 0.098395 -0.000069 19 O -0.264287 0.300882 20 O -0.388365 0.697056 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.392071 -0.000047 5 C 1.150382 -0.001244 7 C -0.132315 0.011756 10 C 0.920882 -0.010026 12 C -0.230248 0.001413 16 O -0.533478 0.000094 17 O -0.130500 0.000117 19 O -0.264287 0.300882 20 O -0.388365 0.697056 Electronic spatial extent (au): = 1466.4659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2439 Y= 0.8448 Z= 2.0513 Tot= 3.9299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7417 YY= -50.7180 ZZ= -55.0737 XY= 1.6807 XZ= -1.4688 YZ= 1.5025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2306 YY= 4.7931 ZZ= 0.4374 XY= 1.6807 XZ= -1.4688 YZ= 1.5025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.0113 YYY= 13.7689 ZZZ= -5.2277 XYY= -12.0426 XXY= 22.2499 XXZ= 10.7921 XZZ= 1.5773 YZZ= -0.1752 YYZ= 0.9285 XYZ= -3.3174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.6580 YYYY= -436.0028 ZZZZ= -199.3788 XXXY= -25.9156 XXXZ= -2.8814 YYYX= -47.5415 YYYZ= 1.0514 ZZZX= -2.1144 ZZZY= -1.9997 XXYY= -234.5259 XXZZ= -229.8760 YYZZ= -108.5270 XXYZ= 5.0919 YYXZ= -4.3328 ZZXY= -6.2164 N-N= 4.993460844851D+02 E-N=-2.165729577699D+03 KE= 4.950173539037D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05812 0.02074 0.01939 2 C(13) 0.00062 0.69407 0.24766 0.23152 3 H(1) -0.00001 -0.04750 -0.01695 -0.01585 4 H(1) 0.00010 0.45095 0.16091 0.15042 5 C(13) -0.00105 -1.17812 -0.42038 -0.39298 6 H(1) 0.00001 0.03991 0.01424 0.01331 7 C(13) 0.00407 4.58077 1.63453 1.52798 8 H(1) -0.00026 -1.16460 -0.41556 -0.38847 9 H(1) -0.00010 -0.45350 -0.16182 -0.15127 10 C(13) -0.00995 -11.18974 -3.99278 -3.73250 11 H(1) -0.00033 -1.45280 -0.51839 -0.48460 12 C(13) 0.00362 4.06845 1.45172 1.35709 13 H(1) -0.00002 -0.10678 -0.03810 -0.03562 14 H(1) -0.00047 -2.08927 -0.74550 -0.69690 15 H(1) -0.00028 -1.23356 -0.44016 -0.41147 16 O(17) 0.00018 -0.10723 -0.03826 -0.03577 17 O(17) -0.00027 0.16635 0.05936 0.05549 18 H(1) -0.00001 -0.06629 -0.02365 -0.02211 19 O(17) 0.04086 -24.76813 -8.83788 -8.26176 20 O(17) 0.04007 -24.28856 -8.66676 -8.10179 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001560 -0.000609 -0.000950 2 Atom 0.002417 -0.000934 -0.001483 3 Atom 0.001788 -0.000756 -0.001032 4 Atom 0.001264 -0.000629 -0.000635 5 Atom 0.003997 -0.002003 -0.001993 6 Atom 0.002473 -0.001564 -0.000908 7 Atom 0.007946 0.005497 -0.013442 8 Atom 0.008684 -0.004366 -0.004318 9 Atom 0.011210 -0.005578 -0.005632 10 Atom 0.010543 -0.004200 -0.006343 11 Atom 0.006994 0.001494 -0.008489 12 Atom -0.008925 -0.008099 0.017024 13 Atom -0.003125 -0.003556 0.006681 14 Atom 0.000988 -0.000760 -0.000228 15 Atom -0.004878 0.005293 -0.000415 16 Atom 0.002336 -0.001330 -0.001006 17 Atom 0.001358 -0.000122 -0.001236 18 Atom 0.001002 -0.000243 -0.000759 19 Atom -0.195499 0.410161 -0.214662 20 Atom -0.403196 0.759081 -0.355885 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001159 -0.000859 -0.000466 2 Atom 0.001323 -0.000414 -0.000122 3 Atom 0.000957 0.000217 0.000101 4 Atom 0.000272 -0.000381 -0.000036 5 Atom -0.000075 -0.000700 -0.000052 6 Atom -0.000610 -0.001838 0.000286 7 Atom 0.012437 -0.006353 -0.007903 8 Atom 0.004178 0.004097 0.001547 9 Atom 0.005134 -0.005819 -0.003397 10 Atom -0.008548 -0.006174 0.002910 11 Atom -0.011627 0.002122 -0.000431 12 Atom -0.005770 -0.003132 0.009924 13 Atom -0.004257 -0.007276 0.005149 14 Atom -0.003643 -0.003065 0.002705 15 Atom -0.002232 -0.001625 0.007555 16 Atom -0.000785 0.000839 -0.000325 17 Atom -0.001764 -0.000175 -0.000147 18 Atom -0.000951 -0.000150 0.000074 19 Atom 0.863946 0.592309 0.915193 20 Atom 1.580011 1.095554 1.611816 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.682 -0.243 -0.227 0.0522 0.5087 0.8594 1 H(1) Bbb -0.0011 -0.572 -0.204 -0.191 -0.4776 0.7685 -0.4259 Bcc 0.0023 1.254 0.447 0.418 0.8770 0.3882 -0.2831 Baa -0.0015 -0.205 -0.073 -0.068 0.1411 -0.1129 0.9835 2 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 -0.3097 0.9386 0.1522 Bcc 0.0029 0.392 0.140 0.131 0.9403 0.3261 -0.0975 Baa -0.0011 -0.583 -0.208 -0.195 -0.2306 0.8148 -0.5319 3 H(1) Bbb -0.0010 -0.551 -0.197 -0.184 -0.2295 0.4857 0.8435 Bcc 0.0021 1.134 0.405 0.378 0.9456 0.3165 0.0750 Baa -0.0007 -0.381 -0.136 -0.127 0.2213 -0.3227 0.9202 4 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 -0.0642 0.9368 0.3440 Bcc 0.0014 0.734 0.262 0.245 0.9731 0.1353 -0.1866 Baa -0.0021 -0.283 -0.101 -0.094 0.1048 0.4988 0.8603 5 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 -0.0473 0.8666 -0.4967 Bcc 0.0041 0.547 0.195 0.183 0.9934 -0.0113 -0.1144 Baa -0.0017 -0.917 -0.327 -0.306 0.3565 -0.2565 0.8984 6 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.2237 0.9570 0.1845 Bcc 0.0034 1.799 0.642 0.600 0.9071 -0.1352 -0.3986 Baa -0.0165 -2.212 -0.789 -0.738 0.1031 0.2843 0.9532 7 C(13) Bbb -0.0056 -0.747 -0.266 -0.249 0.7042 -0.6976 0.1319 Bcc 0.0221 2.959 1.056 0.987 0.7024 0.6577 -0.2722 Baa -0.0059 -3.144 -1.122 -1.049 -0.0290 0.7496 -0.6613 8 H(1) Bbb -0.0052 -2.800 -0.999 -0.934 -0.3860 0.6018 0.6991 Bcc 0.0111 5.944 2.121 1.983 0.9220 0.2755 0.2719 Baa -0.0090 -4.815 -1.718 -1.606 0.0450 0.6663 0.7443 9 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 -0.4132 0.6907 -0.5934 Bcc 0.0148 7.873 2.809 2.626 0.9095 0.2808 -0.3064 Baa -0.0084 -1.127 -0.402 -0.376 0.1516 -0.3356 0.9297 10 C(13) Bbb -0.0081 -1.087 -0.388 -0.362 0.4678 0.8529 0.2316 Bcc 0.0165 2.214 0.790 0.738 0.8707 -0.3998 -0.2863 Baa -0.0093 -4.937 -1.762 -1.647 -0.3809 -0.3782 0.8437 11 H(1) Bbb -0.0071 -3.783 -1.350 -1.262 0.4904 0.6910 0.5311 Bcc 0.0163 8.720 3.111 2.909 0.7839 -0.6161 0.0777 Baa -0.0151 -2.026 -0.723 -0.676 0.6238 0.7619 -0.1746 12 C(13) Bbb -0.0062 -0.828 -0.295 -0.276 0.7647 -0.5486 0.3380 Bcc 0.0213 2.854 1.018 0.952 -0.1617 0.3443 0.9248 Baa -0.0079 -4.209 -1.502 -1.404 0.8115 0.5442 0.2129 13 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 -0.3625 0.7546 -0.5470 Bcc 0.0131 7.007 2.500 2.337 -0.4583 0.3667 0.8096 Baa -0.0037 -1.960 -0.700 -0.654 0.5296 0.8290 -0.1797 14 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.5321 -0.1597 0.8315 Bcc 0.0064 3.406 1.215 1.136 0.6606 -0.5360 -0.5256 Baa -0.0057 -3.015 -1.076 -1.006 0.2175 -0.5240 0.8234 15 H(1) Bbb -0.0053 -2.851 -1.017 -0.951 0.9609 0.2630 -0.0864 Bcc 0.0110 5.866 2.093 1.957 -0.1713 0.8101 0.5608 Baa -0.0016 0.112 0.040 0.038 0.1009 0.9158 0.3888 16 O(17) Bbb -0.0012 0.084 0.030 0.028 -0.2921 -0.3463 0.8915 Bcc 0.0027 -0.196 -0.070 -0.065 0.9511 -0.2035 0.2326 Baa -0.0015 0.108 0.038 0.036 0.4254 0.6209 0.6584 17 O(17) Bbb -0.0010 0.076 0.027 0.025 -0.3534 -0.5558 0.7525 Bcc 0.0025 -0.183 -0.065 -0.061 0.8332 -0.5528 -0.0170 Baa -0.0008 -0.413 -0.147 -0.138 0.2351 0.2923 0.9270 18 H(1) Bbb -0.0008 -0.403 -0.144 -0.134 0.4183 0.8304 -0.3680 Bcc 0.0015 0.815 0.291 0.272 0.8773 -0.4743 -0.0730 Baa -0.8732 63.184 22.546 21.076 0.1827 -0.6494 0.7382 19 O(17) Bbb -0.7837 56.711 20.236 18.917 0.8511 -0.2714 -0.4494 Bcc 1.6569 -119.895 -42.781 -39.993 0.4922 0.7104 0.5031 Baa -1.5195 109.953 39.234 36.676 -0.5180 0.7034 -0.4867 20 O(17) Bbb -1.4753 106.752 38.092 35.609 -0.6994 -0.0208 0.7144 Bcc 2.9949 -216.705 -77.326 -72.285 0.4924 0.7105 0.5028 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.7405227 666,2.4479197687,0.9855738428\C,2.1931061779,1.7116265215,0.3232681731 \H,2.2541795037,2.1416236056,-0.6765584687\H,3.2016339363,1.4992839485 ,0.6728497617\C,1.3526316338,0.4467158524,0.3074344653\H,1.3450512286, -0.0025989058,1.3041966394\C,-0.0675286828,0.7385135664,-0.1647342599\ H,-0.011354137,1.1513061201,-1.174097057\H,-0.4888514866,1.5113849307, 0.4814707445\C,-1.0330868172,-0.4370957163,-0.1708016564\H,-0.71080063 61,-1.1982146827,-0.8771484186\C,-1.3101013809,-1.0483115972,1.1851522 47\H,-1.6326406859,-0.2863082736,1.8932684151\H,-0.4073878771,-1.52623 56679,1.5600339042\H,-2.0880183377,-1.80622434,1.106886536\O,2.0513918 73,-0.4355994868,-0.5701495053\O,1.5872987151,-1.7667879303,-0.3526219 795\H,2.3773405878,-2.1803637008,0.0079038084\O,-2.2911365518,0.011547 4495,-0.7764181428\O,-2.8890248297,0.926405538,-0.0724890493\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8649406\S2=0.754632\S2-1=0.\S2A=0.7 50014\RMSD=9.788e-09\RMSF=8.401e-06\Dipole=1.2779125,-0.3412938,0.8006 628\Quadrupole=-3.8682542,3.5601448,0.3081094,1.275498,1.1083679,-1.11 51433\PG=C01 [X(C5H11O4)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 3 days 1 hours 13 minutes 20.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:49:59 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r015.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.7405227666,2.4479197687,0.9855738428 C,0,2.1931061779,1.7116265215,0.3232681731 H,0,2.2541795037,2.1416236056,-0.6765584687 H,0,3.2016339363,1.4992839485,0.6728497617 C,0,1.3526316338,0.4467158524,0.3074344653 H,0,1.3450512286,-0.0025989058,1.3041966394 C,0,-0.0675286828,0.7385135664,-0.1647342599 H,0,-0.011354137,1.1513061201,-1.174097057 H,0,-0.4888514866,1.5113849307,0.4814707445 C,0,-1.0330868172,-0.4370957163,-0.1708016564 H,0,-0.7108006361,-1.1982146827,-0.8771484186 C,0,-1.3101013809,-1.0483115972,1.185152247 H,0,-1.6326406859,-0.2863082736,1.8932684151 H,0,-0.4073878771,-1.5262356679,1.5600339042 H,0,-2.0880183377,-1.80622434,1.106886536 O,0,2.051391873,-0.4355994868,-0.5701495053 O,0,1.5872987151,-1.7667879303,-0.3526219795 H,0,2.3773405878,-2.1803637008,0.0079038084 O,0,-2.2911365518,0.0115474495,-0.7764181428 O,0,-2.8890248297,0.926405538,-0.0724890493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5248 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.092 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5213 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5129 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4665 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.088 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4265 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3273 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7678 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8468 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6426 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4856 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7121 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6691 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.0553 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.4983 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.7619 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0537 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.5758 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.0997 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.1531 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.3908 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.4157 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.7289 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.7228 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.8192 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.1398 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.0412 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7152 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.5461 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.6719 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7502 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5327 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.3396 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.2093 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7932 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.1646 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.897 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.022 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.7191 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.6029 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.148 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.2207 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.9436 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.3055 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.3258 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.5402 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.2911 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.0776 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 59.8684 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -56.1425 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -177.4963 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -178.014 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.9752 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -55.3787 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -56.9126 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -172.9235 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 65.7227 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 162.7154 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 45.975 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -76.6613 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -64.0143 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 62.6035 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -174.4444 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 58.2918 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -175.0904 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -52.1383 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 174.4043 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -58.9779 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 63.9742 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 53.3086 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -67.2046 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.8295 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 179.9794 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 59.4662 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -59.4997 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -68.7699 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 170.717 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 51.7511 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -64.7813 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 178.5994 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 61.4418 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -113.8545 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740523 2.447920 0.985574 2 6 0 2.193106 1.711627 0.323268 3 1 0 2.254180 2.141624 -0.676558 4 1 0 3.201634 1.499284 0.672850 5 6 0 1.352632 0.446716 0.307434 6 1 0 1.345051 -0.002599 1.304197 7 6 0 -0.067529 0.738514 -0.164734 8 1 0 -0.011354 1.151306 -1.174097 9 1 0 -0.488851 1.511385 0.481471 10 6 0 -1.033087 -0.437096 -0.170802 11 1 0 -0.710801 -1.198215 -0.877148 12 6 0 -1.310101 -1.048312 1.185152 13 1 0 -1.632641 -0.286308 1.893268 14 1 0 -0.407388 -1.526236 1.560034 15 1 0 -2.088018 -1.806224 1.106887 16 8 0 2.051392 -0.435599 -0.570150 17 8 0 1.587299 -1.766788 -0.352622 18 1 0 2.377341 -2.180364 0.007904 19 8 0 -2.291137 0.011547 -0.776418 20 8 0 -2.889025 0.926406 -0.072489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088856 0.000000 3 H 1.766450 1.090083 0.000000 4 H 1.769902 1.088313 1.769512 0.000000 5 C 2.148290 1.518765 2.157254 2.158758 0.000000 6 H 2.502591 2.149415 3.057384 2.470051 1.093378 7 C 2.741228 2.509096 2.760618 3.459443 1.524777 8 H 3.068299 2.723180 2.522086 3.722310 2.133504 9 H 2.470086 2.694072 3.043428 3.695464 2.134214 10 C 4.165745 3.907612 4.208527 4.732248 2.588723 11 H 4.772108 4.282622 4.470555 4.998614 2.892540 12 C 4.644327 4.542308 5.132811 5.206578 3.177364 13 H 4.436005 4.592710 5.254164 5.296034 3.458908 14 H 4.553837 4.333118 5.053660 4.792275 2.925613 15 H 5.724525 5.596192 6.133585 6.252615 4.189622 16 O 3.291139 2.329991 2.587378 2.571357 1.427200 17 O 4.424704 3.594885 3.978108 3.784824 2.321711 18 H 4.773090 3.909090 4.377583 3.829023 2.835718 19 O 5.029394 4.920164 5.020667 5.872330 3.826376 20 O 4.986704 5.157640 5.319230 6.162779 4.285568 6 7 8 9 10 6 H 0.000000 7 C 2.168499 0.000000 8 H 3.051765 1.091955 0.000000 9 H 2.516391 1.091982 1.760274 0.000000 10 C 2.831951 1.521314 2.138588 2.125612 0.000000 11 H 3.227118 2.161539 2.469342 3.039249 1.087242 12 C 2.856138 2.561040 3.477229 2.778788 1.512922 13 H 3.048630 2.781225 3.755534 2.555998 2.154666 14 H 2.336229 2.866953 3.847278 3.224449 2.138578 15 H 3.883035 3.489282 4.273454 3.735641 2.149391 16 O 2.049288 2.456161 2.671693 3.368900 3.110223 17 O 2.432302 3.008370 3.427212 3.968945 2.944072 18 H 2.736541 3.811435 4.266499 4.697694 3.834310 19 O 4.189394 2.418071 2.579652 2.660832 1.466541 20 O 4.548155 2.829250 3.089516 2.531779 2.305061 11 12 13 14 15 11 H 0.000000 12 C 2.152839 0.000000 13 H 3.058851 1.089086 0.000000 14 H 2.477804 1.088044 1.774742 0.000000 15 H 2.490542 1.088904 1.770850 1.763024 0.000000 16 O 2.881933 3.841372 4.434277 3.431147 4.671807 17 O 2.424802 3.357958 4.195695 2.773967 3.954703 18 H 3.359248 4.032950 4.818921 3.254490 4.613803 19 O 1.992770 2.435876 2.765784 3.372283 2.625336 20 O 3.147403 2.823857 2.629330 3.852156 3.082175 16 17 18 19 20 16 O 0.000000 17 O 1.426451 0.000000 18 H 1.866706 0.961868 0.000000 19 O 4.370359 4.287696 5.216734 0.000000 20 O 5.148829 5.231562 6.114988 1.299981 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724408 -2.458174 0.983506 2 6 0 -2.183054 -1.721541 0.325765 3 1 0 -2.246155 -2.148107 -0.675404 4 1 0 -3.191140 -1.515181 0.680169 5 6 0 -1.348514 -0.452690 0.311280 6 1 0 -1.339006 -0.007044 1.309671 7 6 0 0.071072 -0.736137 -0.167654 8 1 0 0.012752 -1.145442 -1.178315 9 1 0 0.498563 -1.509434 0.473976 10 6 0 1.031146 0.443958 -0.173206 11 1 0 0.702503 1.206185 -0.875416 12 6 0 1.310777 1.051422 1.183896 13 1 0 1.639685 0.288305 1.887871 14 1 0 0.407376 1.523756 1.564166 15 1 0 2.084857 1.813224 1.105341 16 8 0 -2.054873 0.429618 -0.560207 17 8 0 -1.596076 1.762131 -0.339580 18 1 0 -2.386568 2.170695 0.025643 19 8 0 2.288814 0.003410 -0.785521 20 8 0 2.893756 -0.911265 -0.087404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773961 0.9670815 0.8062048 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 499.3584010163 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 = 499.3460844851 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864940606 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.73287028D+02 **** Warning!!: The largest beta MO coefficient is 0.75909535D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.46D+01 1.40D+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= 9.33D+00 3.67D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.95D-01 7.92D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-02 1.44D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-04 1.02D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-06 9.95D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-08 1.08D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-10 8.82D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-12 9.35D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 1.72D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 82.67 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 -- -19.36516 -19.32268 -19.32251 -19.31445 -10.35642 Alpha occ. eigenvalues -- -10.35140 -10.29475 -10.29052 -10.28360 -1.30032 Alpha occ. eigenvalues -- -1.24720 -1.03419 -0.98332 -0.89256 -0.85090 Alpha occ. eigenvalues -- -0.80308 -0.71827 -0.68176 -0.64306 -0.61906 Alpha occ. eigenvalues -- -0.60353 -0.58760 -0.58164 -0.54324 -0.52526 Alpha occ. eigenvalues -- -0.51759 -0.50076 -0.49010 -0.48502 -0.47460 Alpha occ. eigenvalues -- -0.45541 -0.43306 -0.43007 -0.40227 -0.36701 Alpha occ. eigenvalues -- -0.35935 -0.35533 Alpha virt. eigenvalues -- 0.02484 0.03242 0.03875 0.04229 0.05244 Alpha virt. eigenvalues -- 0.05608 0.05903 0.06159 0.07092 0.07864 Alpha virt. eigenvalues -- 0.08200 0.09089 0.10375 0.10558 0.10887 Alpha virt. eigenvalues -- 0.11706 0.12197 0.12726 0.13063 0.13092 Alpha virt. eigenvalues -- 0.13599 0.14233 0.14371 0.14816 0.15057 Alpha virt. eigenvalues -- 0.15679 0.16020 0.16257 0.16615 0.17667 Alpha virt. eigenvalues -- 0.18018 0.18627 0.19736 0.20012 0.20690 Alpha virt. eigenvalues -- 0.21361 0.22003 0.22683 0.22859 0.23409 Alpha virt. eigenvalues -- 0.23785 0.24388 0.25241 0.25687 0.26129 Alpha virt. eigenvalues -- 0.26212 0.27005 0.27124 0.27473 0.27910 Alpha virt. eigenvalues -- 0.28645 0.28730 0.29397 0.29681 0.30453 Alpha virt. eigenvalues -- 0.30943 0.31428 0.31640 0.32141 0.32641 Alpha virt. eigenvalues -- 0.33226 0.34108 0.34469 0.35059 0.35085 Alpha virt. eigenvalues -- 0.36161 0.37170 0.37686 0.37954 0.38431 Alpha virt. eigenvalues -- 0.38693 0.39170 0.39587 0.39963 0.40370 Alpha virt. eigenvalues -- 0.40613 0.41144 0.41968 0.42199 0.42476 Alpha virt. eigenvalues -- 0.42492 0.43198 0.43303 0.44083 0.44884 Alpha virt. eigenvalues -- 0.45131 0.45470 0.45925 0.46476 0.47138 Alpha virt. eigenvalues -- 0.47432 0.48315 0.49475 0.49814 0.50145 Alpha virt. eigenvalues -- 0.50591 0.50798 0.51901 0.52197 0.52661 Alpha virt. eigenvalues -- 0.53335 0.53962 0.54324 0.54687 0.55951 Alpha virt. eigenvalues -- 0.56937 0.57405 0.57598 0.58720 0.58778 Alpha virt. eigenvalues -- 0.59181 0.60212 0.60630 0.61025 0.61725 Alpha virt. eigenvalues -- 0.62369 0.63335 0.63752 0.64737 0.65747 Alpha virt. eigenvalues -- 0.66401 0.66796 0.68067 0.68678 0.69585 Alpha virt. eigenvalues -- 0.69963 0.70333 0.71442 0.71804 0.73312 Alpha virt. eigenvalues -- 0.73562 0.74620 0.74872 0.75965 0.76645 Alpha virt. eigenvalues -- 0.77973 0.78902 0.79219 0.79345 0.80140 Alpha virt. eigenvalues -- 0.80412 0.80641 0.81937 0.82749 0.83177 Alpha virt. eigenvalues -- 0.83750 0.84304 0.84869 0.85409 0.86342 Alpha virt. eigenvalues -- 0.86453 0.87670 0.87974 0.88104 0.89393 Alpha virt. eigenvalues -- 0.89784 0.90383 0.91490 0.91760 0.91975 Alpha virt. eigenvalues -- 0.92195 0.93264 0.93420 0.94559 0.95435 Alpha virt. eigenvalues -- 0.95669 0.96392 0.96901 0.97458 0.98495 Alpha virt. eigenvalues -- 0.99098 0.99631 0.99741 1.00168 1.00660 Alpha virt. eigenvalues -- 1.02302 1.02661 1.03408 1.03849 1.04203 Alpha virt. eigenvalues -- 1.04949 1.06287 1.06887 1.07721 1.08376 Alpha virt. eigenvalues -- 1.09067 1.09722 1.09940 1.10095 1.11067 Alpha virt. eigenvalues -- 1.12010 1.12747 1.13225 1.13868 1.14677 Alpha virt. eigenvalues -- 1.15307 1.15715 1.16171 1.16982 1.17438 Alpha virt. eigenvalues -- 1.18631 1.19793 1.21179 1.22034 1.23295 Alpha virt. eigenvalues -- 1.23548 1.23838 1.25142 1.25975 1.26607 Alpha virt. eigenvalues -- 1.26963 1.27802 1.28267 1.28588 1.30084 Alpha virt. eigenvalues -- 1.30369 1.31057 1.32270 1.34056 1.34149 Alpha virt. eigenvalues -- 1.35047 1.36172 1.36375 1.37581 1.38449 Alpha virt. eigenvalues -- 1.39679 1.40445 1.40521 1.41298 1.43384 Alpha virt. eigenvalues -- 1.44058 1.44745 1.45211 1.46968 1.47203 Alpha virt. eigenvalues -- 1.47750 1.48574 1.49378 1.50586 1.51015 Alpha virt. eigenvalues -- 1.51151 1.51951 1.53201 1.54242 1.54845 Alpha virt. eigenvalues -- 1.55501 1.56130 1.56802 1.57631 1.58488 Alpha virt. eigenvalues -- 1.58894 1.59389 1.59891 1.61104 1.62468 Alpha virt. eigenvalues -- 1.63341 1.64017 1.64279 1.65221 1.65752 Alpha virt. eigenvalues -- 1.66370 1.67337 1.67805 1.68802 1.69718 Alpha virt. eigenvalues -- 1.70696 1.71190 1.71635 1.72297 1.73835 Alpha virt. eigenvalues -- 1.74603 1.74832 1.75941 1.76586 1.76967 Alpha virt. eigenvalues -- 1.78233 1.78558 1.79792 1.80079 1.81536 Alpha virt. eigenvalues -- 1.81892 1.83225 1.84595 1.85626 1.86482 Alpha virt. eigenvalues -- 1.86995 1.87682 1.88983 1.89222 1.90163 Alpha virt. eigenvalues -- 1.90676 1.91923 1.92730 1.93815 1.94471 Alpha virt. eigenvalues -- 1.96596 1.97598 1.98183 1.99681 2.01288 Alpha virt. eigenvalues -- 2.02230 2.02889 2.03227 2.03617 2.05171 Alpha virt. eigenvalues -- 2.05910 2.07608 2.08535 2.09212 2.09683 Alpha virt. eigenvalues -- 2.12129 2.12569 2.13365 2.14708 2.15142 Alpha virt. eigenvalues -- 2.16558 2.16858 2.18273 2.18600 2.19691 Alpha virt. eigenvalues -- 2.20646 2.21426 2.22629 2.23303 2.24791 Alpha virt. eigenvalues -- 2.25921 2.27425 2.28296 2.29366 2.29904 Alpha virt. eigenvalues -- 2.30918 2.32120 2.34108 2.34502 2.36618 Alpha virt. eigenvalues -- 2.37456 2.38412 2.38781 2.41522 2.42235 Alpha virt. eigenvalues -- 2.42847 2.44600 2.46001 2.47423 2.48879 Alpha virt. eigenvalues -- 2.50285 2.50601 2.53793 2.56775 2.57516 Alpha virt. eigenvalues -- 2.58745 2.60174 2.61844 2.62236 2.64322 Alpha virt. eigenvalues -- 2.65745 2.66247 2.68570 2.70357 2.72597 Alpha virt. eigenvalues -- 2.75043 2.77089 2.78261 2.79223 2.80883 Alpha virt. eigenvalues -- 2.84092 2.84878 2.85617 2.87588 2.89048 Alpha virt. eigenvalues -- 2.91350 2.92786 2.97008 2.98222 3.00038 Alpha virt. eigenvalues -- 3.01464 3.04688 3.07502 3.10310 3.11315 Alpha virt. eigenvalues -- 3.13102 3.14571 3.15455 3.18763 3.20584 Alpha virt. eigenvalues -- 3.21928 3.23668 3.24960 3.26121 3.28247 Alpha virt. eigenvalues -- 3.30600 3.31863 3.32057 3.33449 3.35909 Alpha virt. eigenvalues -- 3.36191 3.39404 3.40287 3.41049 3.43293 Alpha virt. eigenvalues -- 3.44681 3.45917 3.47144 3.48302 3.49691 Alpha virt. eigenvalues -- 3.50779 3.51594 3.51805 3.53681 3.54719 Alpha virt. eigenvalues -- 3.55927 3.57677 3.58853 3.60137 3.61459 Alpha virt. eigenvalues -- 3.63432 3.64176 3.65823 3.66450 3.67957 Alpha virt. eigenvalues -- 3.69423 3.70015 3.71138 3.73939 3.74506 Alpha virt. eigenvalues -- 3.75521 3.76599 3.78766 3.79017 3.80056 Alpha virt. eigenvalues -- 3.82168 3.82923 3.84980 3.85837 3.86478 Alpha virt. eigenvalues -- 3.88065 3.91017 3.93035 3.93831 3.95073 Alpha virt. eigenvalues -- 3.96572 3.97176 3.98091 3.99222 4.01060 Alpha virt. eigenvalues -- 4.01324 4.04179 4.05127 4.05786 4.06238 Alpha virt. eigenvalues -- 4.06743 4.08995 4.09781 4.10754 4.11291 Alpha virt. eigenvalues -- 4.13559 4.14525 4.15212 4.17496 4.19077 Alpha virt. eigenvalues -- 4.20449 4.21888 4.23076 4.24374 4.26712 Alpha virt. eigenvalues -- 4.28510 4.30468 4.32957 4.34593 4.34922 Alpha virt. eigenvalues -- 4.36101 4.39398 4.41238 4.41875 4.42505 Alpha virt. eigenvalues -- 4.43799 4.45994 4.48965 4.50244 4.51212 Alpha virt. eigenvalues -- 4.51612 4.52985 4.53818 4.55097 4.57112 Alpha virt. eigenvalues -- 4.59163 4.61034 4.61870 4.63404 4.65101 Alpha virt. eigenvalues -- 4.66056 4.68187 4.69198 4.70577 4.71416 Alpha virt. eigenvalues -- 4.72436 4.75089 4.76059 4.78057 4.79061 Alpha virt. eigenvalues -- 4.82977 4.83783 4.86480 4.88773 4.89539 Alpha virt. eigenvalues -- 4.90218 4.93657 4.94966 4.95474 4.98010 Alpha virt. eigenvalues -- 5.00511 5.02489 5.02980 5.03922 5.04917 Alpha virt. eigenvalues -- 5.07712 5.09747 5.10941 5.11692 5.13272 Alpha virt. eigenvalues -- 5.13936 5.16738 5.17493 5.20781 5.21277 Alpha virt. eigenvalues -- 5.22297 5.23194 5.25994 5.26827 5.28264 Alpha virt. eigenvalues -- 5.29914 5.31629 5.32437 5.34311 5.35509 Alpha virt. eigenvalues -- 5.36960 5.39923 5.44665 5.45359 5.47754 Alpha virt. eigenvalues -- 5.52309 5.53654 5.55519 5.58720 5.59197 Alpha virt. eigenvalues -- 5.62337 5.64265 5.66462 5.69148 5.71985 Alpha virt. eigenvalues -- 5.77691 5.80405 5.82803 5.85727 5.87605 Alpha virt. eigenvalues -- 5.92132 5.93079 5.93777 5.95285 5.97677 Alpha virt. eigenvalues -- 6.01778 6.05590 6.06220 6.06808 6.08245 Alpha virt. eigenvalues -- 6.19041 6.22215 6.25263 6.26146 6.28334 Alpha virt. eigenvalues -- 6.29786 6.32488 6.37753 6.39873 6.43170 Alpha virt. eigenvalues -- 6.45048 6.47950 6.51544 6.52767 6.54742 Alpha virt. eigenvalues -- 6.58255 6.58856 6.61306 6.64152 6.65591 Alpha virt. eigenvalues -- 6.67436 6.67857 6.71189 6.73644 6.76907 Alpha virt. eigenvalues -- 6.79685 6.82550 6.83299 6.87592 6.91743 Alpha virt. eigenvalues -- 6.93342 6.94552 6.99422 7.01400 7.02672 Alpha virt. eigenvalues -- 7.02708 7.10111 7.11251 7.14451 7.18815 Alpha virt. eigenvalues -- 7.19465 7.24422 7.26749 7.28280 7.33692 Alpha virt. eigenvalues -- 7.39243 7.48171 7.49150 7.62516 7.71938 Alpha virt. eigenvalues -- 7.79994 7.82719 7.98169 8.24994 8.31779 Alpha virt. eigenvalues -- 8.38743 13.53180 15.00794 15.32441 15.75119 Alpha virt. eigenvalues -- 17.38857 17.51775 17.68464 18.15588 19.35713 Beta occ. eigenvalues -- -19.35609 -19.32268 -19.32252 -19.29776 -10.35644 Beta occ. eigenvalues -- -10.35174 -10.29451 -10.29050 -10.28340 -1.27173 Beta occ. eigenvalues -- -1.24719 -1.03411 -0.95799 -0.88408 -0.84300 Beta occ. eigenvalues -- -0.80208 -0.71403 -0.67570 -0.64258 -0.61706 Beta occ. eigenvalues -- -0.58732 -0.57703 -0.56054 -0.52613 -0.51828 Beta occ. eigenvalues -- -0.51115 -0.49476 -0.48957 -0.47473 -0.46851 Beta occ. eigenvalues -- -0.44863 -0.43112 -0.41999 -0.40167 -0.36488 Beta occ. eigenvalues -- -0.34073 Beta virt. eigenvalues -- -0.02426 0.02489 0.03249 0.03897 0.04242 Beta virt. eigenvalues -- 0.05268 0.05608 0.05902 0.06207 0.07155 Beta virt. eigenvalues -- 0.07885 0.08238 0.09097 0.10375 0.10571 Beta virt. eigenvalues -- 0.10909 0.11724 0.12225 0.12813 0.13092 Beta virt. eigenvalues -- 0.13172 0.13619 0.14289 0.14382 0.14910 Beta virt. eigenvalues -- 0.15117 0.15706 0.16089 0.16303 0.16692 Beta virt. eigenvalues -- 0.17698 0.18217 0.18731 0.19892 0.20036 Beta virt. eigenvalues -- 0.20763 0.21448 0.22038 0.22810 0.22906 Beta virt. eigenvalues -- 0.23586 0.23970 0.24657 0.25422 0.25791 Beta virt. eigenvalues -- 0.26223 0.26365 0.27105 0.27306 0.27475 Beta virt. eigenvalues -- 0.27945 0.28694 0.28857 0.29558 0.29962 Beta virt. eigenvalues -- 0.30556 0.30998 0.31438 0.31811 0.32245 Beta virt. eigenvalues -- 0.32709 0.33269 0.34160 0.34470 0.35079 Beta virt. eigenvalues -- 0.35109 0.36177 0.37202 0.37738 0.37969 Beta virt. eigenvalues -- 0.38471 0.38745 0.39186 0.39633 0.39987 Beta virt. eigenvalues -- 0.40408 0.40716 0.41173 0.42017 0.42230 Beta virt. eigenvalues -- 0.42487 0.42499 0.43217 0.43351 0.44126 Beta virt. eigenvalues -- 0.44925 0.45155 0.45537 0.45935 0.46515 Beta virt. eigenvalues -- 0.47163 0.47445 0.48335 0.49511 0.49838 Beta virt. eigenvalues -- 0.50152 0.50629 0.50862 0.51938 0.52224 Beta virt. eigenvalues -- 0.52683 0.53362 0.53987 0.54330 0.54718 Beta virt. eigenvalues -- 0.55990 0.57013 0.57425 0.57603 0.58745 Beta virt. eigenvalues -- 0.58812 0.59211 0.60242 0.60658 0.61122 Beta virt. eigenvalues -- 0.61759 0.62408 0.63359 0.63757 0.64811 Beta virt. eigenvalues -- 0.65853 0.66441 0.66971 0.68151 0.68692 Beta virt. eigenvalues -- 0.69618 0.69993 0.70390 0.71528 0.71839 Beta virt. eigenvalues -- 0.73369 0.73589 0.74701 0.75007 0.76080 Beta virt. eigenvalues -- 0.76715 0.78032 0.78925 0.79300 0.79407 Beta virt. eigenvalues -- 0.80219 0.80438 0.80901 0.82086 0.82765 Beta virt. eigenvalues -- 0.83278 0.83845 0.84412 0.84898 0.85570 Beta virt. eigenvalues -- 0.86396 0.86564 0.87719 0.88075 0.88188 Beta virt. eigenvalues -- 0.89504 0.89862 0.90512 0.91602 0.91829 Beta virt. eigenvalues -- 0.92184 0.92261 0.93298 0.93560 0.94619 Beta virt. eigenvalues -- 0.95524 0.95911 0.96503 0.96956 0.97612 Beta virt. eigenvalues -- 0.98598 0.99136 0.99678 0.99812 1.00283 Beta virt. eigenvalues -- 1.00690 1.02320 1.02784 1.03533 1.03900 Beta virt. eigenvalues -- 1.04229 1.05012 1.06323 1.07081 1.07766 Beta virt. eigenvalues -- 1.08398 1.09091 1.09813 1.09971 1.10148 Beta virt. eigenvalues -- 1.11131 1.12095 1.12757 1.13272 1.13902 Beta virt. eigenvalues -- 1.14681 1.15330 1.15766 1.16183 1.17083 Beta virt. eigenvalues -- 1.17509 1.18635 1.19842 1.21218 1.22064 Beta virt. eigenvalues -- 1.23317 1.23646 1.23868 1.25181 1.26000 Beta virt. eigenvalues -- 1.26641 1.27032 1.27832 1.28299 1.28651 Beta virt. eigenvalues -- 1.30122 1.30472 1.31129 1.32298 1.34156 Beta virt. eigenvalues -- 1.34349 1.35071 1.36192 1.36499 1.37593 Beta virt. eigenvalues -- 1.38524 1.39766 1.40480 1.40838 1.41397 Beta virt. eigenvalues -- 1.43573 1.44226 1.44841 1.45331 1.47029 Beta virt. eigenvalues -- 1.47254 1.47803 1.48619 1.49489 1.50675 Beta virt. eigenvalues -- 1.51048 1.51181 1.51997 1.53240 1.54297 Beta virt. eigenvalues -- 1.55086 1.55530 1.56172 1.56904 1.57661 Beta virt. eigenvalues -- 1.58526 1.58932 1.59409 1.59908 1.61168 Beta virt. eigenvalues -- 1.62526 1.63377 1.64100 1.64341 1.65373 Beta virt. eigenvalues -- 1.65806 1.66472 1.67503 1.67894 1.68846 Beta virt. eigenvalues -- 1.69771 1.70767 1.71250 1.71716 1.72359 Beta virt. eigenvalues -- 1.73990 1.74670 1.74884 1.75997 1.76640 Beta virt. eigenvalues -- 1.77022 1.78338 1.78701 1.79842 1.80147 Beta virt. eigenvalues -- 1.81567 1.81944 1.83339 1.84646 1.85703 Beta virt. eigenvalues -- 1.86542 1.87140 1.87875 1.89036 1.89391 Beta virt. eigenvalues -- 1.90278 1.90817 1.92010 1.92827 1.94045 Beta virt. eigenvalues -- 1.94550 1.96741 1.97812 1.98463 1.99908 Beta virt. eigenvalues -- 2.01361 2.02466 2.03106 2.03358 2.03831 Beta virt. eigenvalues -- 2.05560 2.06281 2.07820 2.08579 2.09351 Beta virt. eigenvalues -- 2.09854 2.12260 2.12701 2.13567 2.14875 Beta virt. eigenvalues -- 2.15270 2.16691 2.17583 2.18375 2.19338 Beta virt. eigenvalues -- 2.19981 2.21108 2.21535 2.22847 2.23666 Beta virt. eigenvalues -- 2.25391 2.26691 2.27730 2.28590 2.29993 Beta virt. eigenvalues -- 2.30208 2.31336 2.32302 2.34405 2.34746 Beta virt. eigenvalues -- 2.36832 2.37632 2.38756 2.39113 2.41788 Beta virt. eigenvalues -- 2.42503 2.42963 2.44812 2.46132 2.47562 Beta virt. eigenvalues -- 2.49077 2.50397 2.50896 2.53878 2.56918 Beta virt. eigenvalues -- 2.57828 2.59060 2.60446 2.62073 2.62559 Beta virt. eigenvalues -- 2.64608 2.65952 2.66429 2.68937 2.70742 Beta virt. eigenvalues -- 2.72807 2.75147 2.77258 2.78571 2.79494 Beta virt. eigenvalues -- 2.81112 2.84361 2.84962 2.85857 2.87713 Beta virt. eigenvalues -- 2.89207 2.91546 2.93029 2.97164 2.98428 Beta virt. eigenvalues -- 3.00466 3.01973 3.04894 3.07879 3.10524 Beta virt. eigenvalues -- 3.11537 3.13554 3.14773 3.15615 3.18829 Beta virt. eigenvalues -- 3.20766 3.21962 3.23892 3.25822 3.26455 Beta virt. eigenvalues -- 3.28322 3.30750 3.31977 3.32237 3.33912 Beta virt. eigenvalues -- 3.35993 3.36305 3.39473 3.40516 3.41247 Beta virt. eigenvalues -- 3.43385 3.44739 3.45941 3.47219 3.48456 Beta virt. eigenvalues -- 3.49856 3.50862 3.51663 3.51884 3.53791 Beta virt. eigenvalues -- 3.54804 3.56116 3.57809 3.58907 3.60195 Beta virt. eigenvalues -- 3.61627 3.63521 3.64223 3.65869 3.66509 Beta virt. eigenvalues -- 3.68014 3.69459 3.70110 3.71167 3.73990 Beta virt. eigenvalues -- 3.74620 3.75549 3.76626 3.78815 3.79054 Beta virt. eigenvalues -- 3.80093 3.82217 3.82991 3.85052 3.85884 Beta virt. eigenvalues -- 3.86526 3.88094 3.91066 3.93109 3.93880 Beta virt. eigenvalues -- 3.95119 3.96625 3.97247 3.98143 3.99263 Beta virt. eigenvalues -- 4.01118 4.01439 4.04223 4.05169 4.05838 Beta virt. eigenvalues -- 4.06308 4.06797 4.09062 4.09844 4.10824 Beta virt. eigenvalues -- 4.11347 4.13620 4.14647 4.15290 4.17587 Beta virt. eigenvalues -- 4.19157 4.20514 4.21937 4.23165 4.24421 Beta virt. eigenvalues -- 4.27025 4.29187 4.30535 4.33063 4.34755 Beta virt. eigenvalues -- 4.35065 4.36324 4.39515 4.41626 4.41935 Beta virt. eigenvalues -- 4.42639 4.44206 4.46077 4.49152 4.50301 Beta virt. eigenvalues -- 4.51280 4.51760 4.53209 4.54372 4.55499 Beta virt. eigenvalues -- 4.58627 4.59415 4.61221 4.62023 4.63494 Beta virt. eigenvalues -- 4.65241 4.66356 4.68417 4.69696 4.70911 Beta virt. eigenvalues -- 4.71513 4.72724 4.75190 4.76348 4.78329 Beta virt. eigenvalues -- 4.79380 4.83123 4.84193 4.86815 4.89062 Beta virt. eigenvalues -- 4.89807 4.90385 4.93799 4.94989 4.95745 Beta virt. eigenvalues -- 4.98061 5.00598 5.02534 5.03130 5.03956 Beta virt. eigenvalues -- 5.04960 5.07763 5.09802 5.10986 5.11741 Beta virt. eigenvalues -- 5.13352 5.14021 5.16816 5.17522 5.20877 Beta virt. eigenvalues -- 5.21324 5.22351 5.23225 5.26076 5.26858 Beta virt. eigenvalues -- 5.28331 5.29950 5.31671 5.32471 5.34351 Beta virt. eigenvalues -- 5.35572 5.37009 5.39982 5.44698 5.45422 Beta virt. eigenvalues -- 5.47810 5.52404 5.53691 5.55577 5.58792 Beta virt. eigenvalues -- 5.59256 5.62493 5.64347 5.66603 5.69263 Beta virt. eigenvalues -- 5.72114 5.78185 5.80630 5.83046 5.85805 Beta virt. eigenvalues -- 5.87657 5.92291 5.93753 5.94554 5.95949 Beta virt. eigenvalues -- 5.98203 6.02542 6.06223 6.06514 6.07475 Beta virt. eigenvalues -- 6.08526 6.19205 6.23019 6.26251 6.27878 Beta virt. eigenvalues -- 6.30662 6.31856 6.33944 6.38236 6.40313 Beta virt. eigenvalues -- 6.43481 6.45202 6.49806 6.51996 6.52894 Beta virt. eigenvalues -- 6.56802 6.58702 6.59468 6.62689 6.65096 Beta virt. eigenvalues -- 6.66818 6.67769 6.68236 6.73056 6.74003 Beta virt. eigenvalues -- 6.77077 6.82955 6.85860 6.87647 6.87674 Beta virt. eigenvalues -- 6.91962 6.94662 6.98412 6.99961 7.01899 Beta virt. eigenvalues -- 7.02973 7.04394 7.10154 7.11452 7.18536 Beta virt. eigenvalues -- 7.19179 7.20775 7.24809 7.27936 7.30602 Beta virt. eigenvalues -- 7.34116 7.40528 7.48776 7.51678 7.62527 Beta virt. eigenvalues -- 7.71950 7.80919 7.82843 7.99463 8.25008 Beta virt. eigenvalues -- 8.32745 8.38818 13.56033 15.00801 15.33835 Beta virt. eigenvalues -- 15.75124 17.38849 17.51798 17.68466 18.15604 Beta virt. eigenvalues -- 19.35741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364404 0.385343 -0.006795 -0.008839 0.007709 0.000658 2 C 0.385343 6.305856 0.408833 0.459760 -0.339779 -0.144738 3 H -0.006795 0.408833 0.397232 0.006422 -0.030400 -0.009552 4 H -0.008839 0.459760 0.006422 0.389365 -0.060100 -0.035289 5 C 0.007709 -0.339779 -0.030400 -0.060100 5.685791 0.449082 6 H 0.000658 -0.144738 -0.009552 -0.035289 0.449082 0.593897 7 C 0.012944 0.061407 -0.019660 0.002620 -0.083448 -0.083521 8 H 0.004477 -0.047431 -0.035957 -0.004842 -0.070515 0.015113 9 H -0.026621 0.012124 0.002230 0.001750 0.037502 -0.009268 10 C -0.000738 0.014515 0.008863 -0.002259 -0.035995 -0.019324 11 H 0.000241 0.004923 0.000924 -0.000050 -0.024646 -0.004797 12 C 0.003361 -0.012564 -0.000762 -0.000722 -0.039430 0.010414 13 H 0.001603 0.001754 -0.000264 0.000016 -0.006209 0.004010 14 H 0.000734 -0.001117 -0.000701 -0.000630 -0.001802 -0.008515 15 H -0.000225 -0.001008 0.000051 0.000083 -0.000355 0.001046 16 O -0.010340 0.055429 0.022213 0.025980 -0.237738 -0.093516 17 O -0.000432 -0.008742 -0.003159 0.000035 -0.105982 -0.002659 18 H 0.000448 0.000320 -0.000710 -0.000582 0.019356 0.014707 19 O -0.000760 -0.005143 -0.000360 -0.000154 0.013269 0.000243 20 O 0.000364 0.002470 0.000963 0.000347 -0.005235 0.000552 7 8 9 10 11 12 1 H 0.012944 0.004477 -0.026621 -0.000738 0.000241 0.003361 2 C 0.061407 -0.047431 0.012124 0.014515 0.004923 -0.012564 3 H -0.019660 -0.035957 0.002230 0.008863 0.000924 -0.000762 4 H 0.002620 -0.004842 0.001750 -0.002259 -0.000050 -0.000722 5 C -0.083448 -0.070515 0.037502 -0.035995 -0.024646 -0.039430 6 H -0.083521 0.015113 -0.009268 -0.019324 -0.004797 0.010414 7 C 5.972849 0.494969 0.167508 -0.187895 -0.045439 0.095367 8 H 0.494969 0.586647 -0.065038 -0.134806 -0.012824 0.022224 9 H 0.167508 -0.065038 0.719565 0.000602 -0.008166 -0.100028 10 C -0.187895 -0.134806 0.000602 6.276479 0.273726 -0.260659 11 H -0.045439 -0.012824 -0.008166 0.273726 0.531253 -0.050902 12 C 0.095367 0.022224 -0.100028 -0.260659 -0.050902 6.175037 13 H 0.007118 0.003579 -0.049075 -0.059936 -0.000128 0.402517 14 H 0.005740 0.004095 0.012479 0.029428 0.001880 0.293395 15 H 0.007164 -0.000071 -0.006380 -0.056720 -0.022760 0.478294 16 O 0.130950 0.012441 -0.013058 0.010051 0.022412 0.007481 17 O 0.043938 0.001671 0.007241 0.006498 -0.025329 -0.015131 18 H -0.016585 0.001008 -0.000900 0.000369 0.002364 0.004668 19 O 0.093036 0.011285 0.034678 -0.362391 0.003280 0.038928 20 O 0.018567 -0.009345 -0.039138 -0.057084 -0.009570 0.011624 13 14 15 16 17 18 1 H 0.001603 0.000734 -0.000225 -0.010340 -0.000432 0.000448 2 C 0.001754 -0.001117 -0.001008 0.055429 -0.008742 0.000320 3 H -0.000264 -0.000701 0.000051 0.022213 -0.003159 -0.000710 4 H 0.000016 -0.000630 0.000083 0.025980 0.000035 -0.000582 5 C -0.006209 -0.001802 -0.000355 -0.237738 -0.105982 0.019356 6 H 0.004010 -0.008515 0.001046 -0.093516 -0.002659 0.014707 7 C 0.007118 0.005740 0.007164 0.130950 0.043938 -0.016585 8 H 0.003579 0.004095 -0.000071 0.012441 0.001671 0.001008 9 H -0.049075 0.012479 -0.006380 -0.013058 0.007241 -0.000900 10 C -0.059936 0.029428 -0.056720 0.010051 0.006498 0.000369 11 H -0.000128 0.001880 -0.022760 0.022412 -0.025329 0.002364 12 C 0.402517 0.293395 0.478294 0.007481 -0.015131 0.004668 13 H 0.413754 -0.034507 0.009135 0.000606 -0.002633 -0.000093 14 H -0.034507 0.393036 -0.026039 0.000030 -0.010708 -0.002612 15 H 0.009135 -0.026039 0.407635 -0.000724 0.000757 0.000725 16 O 0.000606 0.000030 -0.000724 8.775685 -0.187223 0.013680 17 O -0.002633 -0.010708 0.000757 -0.187223 8.440408 0.088880 18 H -0.000093 -0.002612 0.000725 0.013680 0.088880 0.776605 19 O 0.009866 -0.005209 0.008597 -0.001132 0.002664 -0.000071 20 O 0.019535 -0.004278 0.002582 0.000250 -0.001201 0.000027 19 20 1 H -0.000760 0.000364 2 C -0.005143 0.002470 3 H -0.000360 0.000963 4 H -0.000154 0.000347 5 C 0.013269 -0.005235 6 H 0.000243 0.000552 7 C 0.093036 0.018567 8 H 0.011285 -0.009345 9 H 0.034678 -0.039138 10 C -0.362391 -0.057084 11 H 0.003280 -0.009570 12 C 0.038928 0.011624 13 H 0.009866 0.019535 14 H -0.005209 -0.004278 15 H 0.008597 0.002582 16 O -0.001132 0.000250 17 O 0.002664 -0.001201 18 H -0.000071 0.000027 19 O 8.695498 -0.271839 20 O -0.271839 8.728773 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000951 -0.002087 -0.000617 -0.001830 0.000091 0.000657 2 C -0.002087 0.015810 0.004675 0.005257 -0.001708 -0.007448 3 H -0.000617 0.004675 0.003751 0.001786 -0.004021 -0.001685 4 H -0.001830 0.005257 0.001786 0.006478 -0.003341 -0.003986 5 C 0.000091 -0.001708 -0.004021 -0.003341 0.012665 -0.006445 6 H 0.000657 -0.007448 -0.001685 -0.003986 -0.006445 0.006452 7 C 0.001208 0.008858 0.002575 -0.000641 -0.001986 -0.001806 8 H 0.000505 -0.009329 -0.003513 -0.001810 0.001321 0.005371 9 H 0.000763 -0.017899 -0.004587 -0.002823 0.023058 0.011184 10 C 0.000252 0.001086 0.000381 -0.000188 -0.009295 0.002150 11 H -0.000062 -0.001353 -0.000107 -0.000110 0.000287 0.001149 12 C 0.000112 0.002116 0.000166 0.000227 -0.008990 -0.005382 13 H 0.000095 0.001487 0.000185 0.000156 -0.005903 -0.002991 14 H -0.000044 -0.001162 -0.000055 -0.000047 0.005776 0.003816 15 H 0.000042 0.000676 0.000059 0.000056 -0.003893 -0.001466 16 O -0.000131 0.001550 0.000927 0.000963 0.000656 -0.000511 17 O 0.000007 -0.000228 -0.000020 -0.000082 -0.000075 0.000091 18 H 0.000005 -0.000017 -0.000016 -0.000027 -0.000144 0.000086 19 O -0.000034 -0.001709 -0.000516 -0.000126 0.003293 0.000343 20 O 0.000064 0.001628 0.000428 0.000094 -0.002026 -0.000140 7 8 9 10 11 12 1 H 0.001208 0.000505 0.000763 0.000252 -0.000062 0.000112 2 C 0.008858 -0.009329 -0.017899 0.001086 -0.001353 0.002116 3 H 0.002575 -0.003513 -0.004587 0.000381 -0.000107 0.000166 4 H -0.000641 -0.001810 -0.002823 -0.000188 -0.000110 0.000227 5 C -0.001986 0.001321 0.023058 -0.009295 0.000287 -0.008990 6 H -0.001806 0.005371 0.011184 0.002150 0.001149 -0.005382 7 C 0.090070 -0.042958 -0.058503 0.018884 -0.009216 0.012276 8 H -0.042958 0.030754 0.023460 -0.003200 0.005193 -0.003307 9 H -0.058503 0.023460 0.048440 -0.016997 0.005342 -0.005002 10 C 0.018884 -0.003200 -0.016997 -0.013877 -0.000892 0.006384 11 H -0.009216 0.005193 0.005342 -0.000892 0.007810 -0.006698 12 C 0.012276 -0.003307 -0.005002 0.006384 -0.006698 0.014784 13 H 0.006647 -0.001573 -0.004997 0.001301 -0.002919 0.003288 14 H -0.010046 0.001076 0.002589 0.004555 0.005222 -0.004302 15 H 0.005991 -0.001274 -0.002371 -0.009713 -0.005951 0.005031 16 O -0.000197 -0.001587 -0.001915 -0.000475 -0.000562 0.000680 17 O 0.000640 -0.000288 -0.000074 -0.000378 0.000465 0.000502 18 H -0.000141 0.000079 0.000060 0.000233 -0.000034 -0.000155 19 O -0.024198 0.016416 0.010818 -0.031746 0.002254 0.004832 20 O 0.015309 -0.013732 -0.013159 0.040454 0.001239 -0.010436 13 14 15 16 17 18 1 H 0.000095 -0.000044 0.000042 -0.000131 0.000007 0.000005 2 C 0.001487 -0.001162 0.000676 0.001550 -0.000228 -0.000017 3 H 0.000185 -0.000055 0.000059 0.000927 -0.000020 -0.000016 4 H 0.000156 -0.000047 0.000056 0.000963 -0.000082 -0.000027 5 C -0.005903 0.005776 -0.003893 0.000656 -0.000075 -0.000144 6 H -0.002991 0.003816 -0.001466 -0.000511 0.000091 0.000086 7 C 0.006647 -0.010046 0.005991 -0.000197 0.000640 -0.000141 8 H -0.001573 0.001076 -0.001274 -0.001587 -0.000288 0.000079 9 H -0.004997 0.002589 -0.002371 -0.001915 -0.000074 0.000060 10 C 0.001301 0.004555 -0.009713 -0.000475 -0.000378 0.000233 11 H -0.002919 0.005222 -0.005951 -0.000562 0.000465 -0.000034 12 C 0.003288 -0.004302 0.005031 0.000680 0.000502 -0.000155 13 H 0.004267 -0.003312 0.005493 0.000269 0.000223 -0.000029 14 H -0.003312 0.006600 -0.010737 -0.000590 -0.000129 0.000024 15 H 0.005493 -0.010737 0.016145 0.000214 0.000151 -0.000032 16 O 0.000269 -0.000590 0.000214 0.000772 0.000135 -0.000112 17 O 0.000223 -0.000129 0.000151 0.000135 -0.000950 0.000318 18 H -0.000029 0.000024 -0.000032 -0.000112 0.000318 -0.000159 19 O 0.004294 -0.003837 0.010214 -0.000129 -0.000111 0.000001 20 O -0.009289 0.004104 -0.009544 0.000140 -0.000012 -0.000011 19 20 1 H -0.000034 0.000064 2 C -0.001709 0.001628 3 H -0.000516 0.000428 4 H -0.000126 0.000094 5 C 0.003293 -0.002026 6 H 0.000343 -0.000140 7 C -0.024198 0.015309 8 H 0.016416 -0.013732 9 H 0.010818 -0.013159 10 C -0.031746 0.040454 11 H 0.002254 0.001239 12 C 0.004832 -0.010436 13 H 0.004294 -0.009289 14 H -0.003837 0.004104 15 H 0.010214 -0.009544 16 O -0.000129 0.000140 17 O -0.000111 -0.000012 18 H 0.000001 -0.000011 19 O 0.480123 -0.169302 20 O -0.169302 0.861247 Mulliken charges and spin densities: 1 2 1 H 0.272464 -0.000052 2 C -1.152214 0.000202 3 H 0.260590 -0.000204 4 H 0.227089 0.000006 5 C 0.828924 -0.000681 6 H 0.321458 -0.000563 7 C -0.677629 0.012765 8 H 0.223321 0.001603 9 H 0.321993 -0.002613 10 C 0.557275 -0.011083 11 H 0.363607 0.001057 12 C -1.063113 0.006129 13 H 0.279353 -0.003308 14 H 0.355300 -0.000500 15 H 0.198212 -0.000908 16 O -0.533478 0.000094 17 O -0.228895 0.000185 18 H 0.098394 -0.000069 19 O -0.264287 0.300882 20 O -0.388365 0.697056 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.392071 -0.000047 5 C 1.150382 -0.001244 7 C -0.132315 0.011756 10 C 0.920882 -0.010026 12 C -0.230248 0.001413 16 O -0.533478 0.000094 17 O -0.130500 0.000117 19 O -0.264287 0.300882 20 O -0.388365 0.697056 APT charges: 1 1 H 0.005964 2 C 0.007112 3 H 0.006888 4 H -0.007873 5 C 0.485271 6 H -0.048774 7 C -0.049770 8 H -0.010148 9 H 0.011793 10 C 0.419289 11 H -0.003904 12 C -0.029727 13 H 0.013643 14 H 0.024486 15 H 0.000788 16 O -0.309979 17 O -0.328945 18 H 0.247055 19 O -0.303802 20 O -0.129368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012091 5 C 0.436497 7 C -0.048125 10 C 0.415385 12 C 0.009190 16 O -0.309979 17 O -0.081890 19 O -0.303802 20 O -0.129368 Electronic spatial extent (au): = 1466.4659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2439 Y= 0.8448 Z= 2.0513 Tot= 3.9299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7417 YY= -50.7180 ZZ= -55.0737 XY= 1.6807 XZ= -1.4688 YZ= 1.5025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2306 YY= 4.7931 ZZ= 0.4374 XY= 1.6807 XZ= -1.4688 YZ= 1.5025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.0113 YYY= 13.7689 ZZZ= -5.2277 XYY= -12.0426 XXY= 22.2499 XXZ= 10.7921 XZZ= 1.5773 YZZ= -0.1752 YYZ= 0.9285 XYZ= -3.3174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.6581 YYYY= -436.0028 ZZZZ= -199.3788 XXXY= -25.9156 XXXZ= -2.8814 YYYX= -47.5415 YYYZ= 1.0514 ZZZX= -2.1144 ZZZY= -1.9997 XXYY= -234.5259 XXZZ= -229.8760 YYZZ= -108.5270 XXYZ= 5.0919 YYXZ= -4.3328 ZZXY= -6.2164 N-N= 4.993460844851D+02 E-N=-2.165729575387D+03 KE= 4.950173530761D+02 Exact polarizability: 90.264 -1.215 86.766 0.760 0.083 70.988 Approx polarizability: 86.908 -4.071 93.291 1.786 -2.399 82.060 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05812 0.02074 0.01939 2 C(13) 0.00062 0.69407 0.24766 0.23152 3 H(1) -0.00001 -0.04750 -0.01695 -0.01585 4 H(1) 0.00010 0.45095 0.16091 0.15042 5 C(13) -0.00105 -1.17811 -0.42038 -0.39298 6 H(1) 0.00001 0.03990 0.01424 0.01331 7 C(13) 0.00407 4.58076 1.63453 1.52798 8 H(1) -0.00026 -1.16460 -0.41556 -0.38847 9 H(1) -0.00010 -0.45349 -0.16182 -0.15127 10 C(13) -0.00995 -11.18974 -3.99278 -3.73250 11 H(1) -0.00033 -1.45280 -0.51840 -0.48460 12 C(13) 0.00362 4.06846 1.45173 1.35709 13 H(1) -0.00002 -0.10678 -0.03810 -0.03562 14 H(1) -0.00047 -2.08927 -0.74551 -0.69691 15 H(1) -0.00028 -1.23356 -0.44017 -0.41147 16 O(17) 0.00018 -0.10723 -0.03826 -0.03577 17 O(17) -0.00027 0.16635 0.05936 0.05549 18 H(1) -0.00001 -0.06629 -0.02365 -0.02211 19 O(17) 0.04086 -24.76812 -8.83788 -8.26176 20 O(17) 0.04007 -24.28856 -8.66676 -8.10179 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001560 -0.000609 -0.000950 2 Atom 0.002417 -0.000934 -0.001483 3 Atom 0.001788 -0.000756 -0.001032 4 Atom 0.001264 -0.000629 -0.000635 5 Atom 0.003997 -0.002003 -0.001993 6 Atom 0.002473 -0.001564 -0.000908 7 Atom 0.007946 0.005497 -0.013442 8 Atom 0.008684 -0.004366 -0.004318 9 Atom 0.011210 -0.005578 -0.005632 10 Atom 0.010543 -0.004200 -0.006343 11 Atom 0.006994 0.001494 -0.008489 12 Atom -0.008925 -0.008099 0.017024 13 Atom -0.003125 -0.003556 0.006681 14 Atom 0.000988 -0.000760 -0.000228 15 Atom -0.004878 0.005293 -0.000415 16 Atom 0.002336 -0.001330 -0.001006 17 Atom 0.001358 -0.000122 -0.001236 18 Atom 0.001002 -0.000243 -0.000759 19 Atom -0.195498 0.410160 -0.214662 20 Atom -0.403195 0.759081 -0.355886 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001159 -0.000859 -0.000466 2 Atom 0.001323 -0.000414 -0.000122 3 Atom 0.000957 0.000217 0.000101 4 Atom 0.000272 -0.000381 -0.000036 5 Atom -0.000075 -0.000700 -0.000052 6 Atom -0.000610 -0.001838 0.000286 7 Atom 0.012437 -0.006353 -0.007903 8 Atom 0.004178 0.004097 0.001547 9 Atom 0.005134 -0.005819 -0.003397 10 Atom -0.008548 -0.006174 0.002910 11 Atom -0.011627 0.002122 -0.000431 12 Atom -0.005770 -0.003132 0.009924 13 Atom -0.004257 -0.007276 0.005149 14 Atom -0.003643 -0.003065 0.002705 15 Atom -0.002232 -0.001625 0.007555 16 Atom -0.000785 0.000839 -0.000325 17 Atom -0.001764 -0.000175 -0.000147 18 Atom -0.000951 -0.000150 0.000074 19 Atom 0.863946 0.592309 0.915193 20 Atom 1.580012 1.095554 1.611816 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.682 -0.243 -0.227 0.0522 0.5087 0.8594 1 H(1) Bbb -0.0011 -0.572 -0.204 -0.191 -0.4776 0.7685 -0.4259 Bcc 0.0023 1.254 0.447 0.418 0.8770 0.3882 -0.2831 Baa -0.0015 -0.205 -0.073 -0.068 0.1411 -0.1129 0.9835 2 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 -0.3097 0.9386 0.1522 Bcc 0.0029 0.392 0.140 0.131 0.9403 0.3261 -0.0975 Baa -0.0011 -0.583 -0.208 -0.195 -0.2306 0.8148 -0.5319 3 H(1) Bbb -0.0010 -0.551 -0.197 -0.184 -0.2295 0.4857 0.8435 Bcc 0.0021 1.134 0.405 0.378 0.9456 0.3165 0.0750 Baa -0.0007 -0.381 -0.136 -0.127 0.2213 -0.3227 0.9202 4 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 -0.0642 0.9368 0.3440 Bcc 0.0014 0.734 0.262 0.245 0.9731 0.1353 -0.1866 Baa -0.0021 -0.283 -0.101 -0.094 0.1048 0.4988 0.8603 5 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 -0.0473 0.8666 -0.4967 Bcc 0.0041 0.547 0.195 0.183 0.9934 -0.0113 -0.1144 Baa -0.0017 -0.917 -0.327 -0.306 0.3565 -0.2566 0.8984 6 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.2237 0.9570 0.1845 Bcc 0.0034 1.799 0.642 0.600 0.9071 -0.1352 -0.3986 Baa -0.0165 -2.212 -0.789 -0.738 0.1031 0.2843 0.9532 7 C(13) Bbb -0.0056 -0.747 -0.266 -0.249 0.7042 -0.6976 0.1319 Bcc 0.0221 2.959 1.056 0.987 0.7024 0.6577 -0.2722 Baa -0.0059 -3.144 -1.122 -1.049 -0.0290 0.7496 -0.6613 8 H(1) Bbb -0.0052 -2.800 -0.999 -0.934 -0.3860 0.6018 0.6991 Bcc 0.0111 5.944 2.121 1.983 0.9220 0.2755 0.2719 Baa -0.0090 -4.815 -1.718 -1.606 0.0450 0.6663 0.7443 9 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 -0.4132 0.6907 -0.5934 Bcc 0.0148 7.873 2.809 2.626 0.9095 0.2808 -0.3064 Baa -0.0084 -1.127 -0.402 -0.376 0.1516 -0.3356 0.9297 10 C(13) Bbb -0.0081 -1.087 -0.388 -0.362 0.4678 0.8529 0.2316 Bcc 0.0165 2.214 0.790 0.738 0.8707 -0.3998 -0.2863 Baa -0.0093 -4.937 -1.762 -1.647 -0.3809 -0.3782 0.8437 11 H(1) Bbb -0.0071 -3.783 -1.350 -1.262 0.4904 0.6910 0.5311 Bcc 0.0163 8.720 3.111 2.909 0.7839 -0.6161 0.0777 Baa -0.0151 -2.026 -0.723 -0.676 0.6238 0.7619 -0.1746 12 C(13) Bbb -0.0062 -0.828 -0.295 -0.276 0.7647 -0.5486 0.3380 Bcc 0.0213 2.854 1.018 0.952 -0.1617 0.3443 0.9248 Baa -0.0079 -4.209 -1.502 -1.404 0.8115 0.5442 0.2129 13 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 -0.3625 0.7546 -0.5470 Bcc 0.0131 7.007 2.500 2.337 -0.4583 0.3667 0.8096 Baa -0.0037 -1.960 -0.700 -0.654 0.5296 0.8290 -0.1797 14 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 0.5321 -0.1597 0.8315 Bcc 0.0064 3.406 1.215 1.136 0.6606 -0.5360 -0.5256 Baa -0.0057 -3.015 -1.076 -1.006 0.2175 -0.5240 0.8234 15 H(1) Bbb -0.0053 -2.851 -1.017 -0.951 0.9609 0.2630 -0.0864 Bcc 0.0110 5.866 2.093 1.957 -0.1713 0.8101 0.5608 Baa -0.0016 0.112 0.040 0.038 0.1009 0.9158 0.3888 16 O(17) Bbb -0.0012 0.084 0.030 0.028 -0.2921 -0.3463 0.8915 Bcc 0.0027 -0.196 -0.070 -0.065 0.9511 -0.2035 0.2326 Baa -0.0015 0.108 0.038 0.036 0.4254 0.6209 0.6584 17 O(17) Bbb -0.0010 0.076 0.027 0.025 -0.3534 -0.5558 0.7525 Bcc 0.0025 -0.183 -0.065 -0.061 0.8332 -0.5528 -0.0170 Baa -0.0008 -0.413 -0.147 -0.138 0.2351 0.2923 0.9270 18 H(1) Bbb -0.0008 -0.403 -0.144 -0.134 0.4183 0.8304 -0.3680 Bcc 0.0015 0.815 0.291 0.272 0.8773 -0.4743 -0.0730 Baa -0.8732 63.184 22.546 21.076 0.1827 -0.6494 0.7382 19 O(17) Bbb -0.7837 56.711 20.236 18.917 0.8511 -0.2714 -0.4494 Bcc 1.6569 -119.895 -42.781 -39.993 0.4922 0.7104 0.5031 Baa -1.5195 109.953 39.234 36.676 -0.5180 0.7034 -0.4867 20 O(17) Bbb -1.4753 106.752 38.092 35.609 -0.6994 -0.0208 0.7144 Bcc 2.9949 -216.705 -77.326 -72.285 0.4924 0.7105 0.5028 --------------------------------------------------------------------------------- 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 --- -7.7889 -0.0006 -0.0004 0.0009 8.5244 12.6877 Low frequencies --- 67.0839 78.2400 110.9450 Diagonal vibrational polarizability: 36.3045145 15.6331918 54.5381302 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 -- 67.0791 78.2249 110.9436 Red. masses -- 4.0782 3.3912 6.8449 Frc consts -- 0.0108 0.0122 0.0496 IR Inten -- 3.0118 3.4301 1.2323 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.11 0.23 -0.19 0.05 0.07 0.19 -0.05 -0.08 2 6 0.06 0.02 0.15 -0.08 0.03 -0.02 0.16 -0.07 -0.08 3 1 0.08 -0.10 0.20 0.02 -0.02 0.00 0.24 -0.04 -0.09 4 1 0.06 0.01 0.13 -0.12 0.09 -0.14 0.12 -0.18 -0.11 5 6 0.01 0.05 0.01 -0.03 0.00 0.01 0.05 0.00 0.00 6 1 0.05 0.11 -0.02 -0.17 0.08 -0.02 -0.03 -0.03 0.01 7 6 -0.01 0.09 -0.07 0.03 -0.08 0.23 0.08 0.09 0.06 8 1 -0.05 0.24 -0.13 0.14 -0.25 0.30 0.14 0.03 0.08 9 1 -0.02 -0.02 -0.20 -0.03 0.04 0.41 0.10 0.14 0.11 10 6 0.03 0.06 0.10 -0.03 -0.03 0.11 0.04 0.11 0.00 11 1 0.06 0.18 0.22 -0.17 -0.06 0.14 0.06 0.05 -0.08 12 6 0.04 -0.17 0.20 0.08 0.00 0.08 0.00 0.25 -0.05 13 1 -0.01 -0.30 0.09 0.32 0.04 0.00 0.13 0.33 -0.02 14 1 0.06 -0.18 0.26 0.05 -0.18 0.23 -0.05 0.14 -0.03 15 1 0.08 -0.20 0.33 -0.08 0.14 -0.03 -0.11 0.35 -0.12 16 8 -0.10 -0.04 0.00 0.14 -0.03 -0.16 0.02 -0.03 -0.01 17 8 -0.01 -0.03 -0.25 -0.02 0.01 0.01 -0.08 -0.01 0.05 18 1 0.06 0.05 -0.19 -0.17 -0.06 -0.23 -0.11 -0.07 0.05 19 8 0.02 0.11 0.04 -0.08 0.06 -0.03 0.09 0.08 0.13 20 8 -0.04 -0.06 -0.14 0.02 0.02 -0.17 -0.31 -0.37 -0.11 4 5 6 A A A Frequencies -- 140.3208 173.1375 212.6715 Red. masses -- 4.8790 3.9665 1.0912 Frc consts -- 0.0566 0.0701 0.0291 IR Inten -- 1.1484 3.7478 0.1956 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.17 -0.22 0.07 -0.08 -0.20 -0.23 0.21 0.46 2 6 -0.05 -0.07 -0.12 0.06 -0.06 -0.17 0.03 -0.03 0.01 3 1 -0.03 0.08 -0.19 0.22 0.04 -0.22 0.48 -0.37 0.12 4 1 -0.06 -0.13 -0.11 -0.01 -0.22 -0.26 -0.13 0.05 -0.50 5 6 -0.04 -0.07 0.08 -0.08 0.04 0.03 -0.01 0.00 -0.01 6 1 -0.07 -0.19 0.14 -0.18 -0.04 0.07 -0.03 0.00 -0.01 7 6 -0.03 -0.01 0.08 -0.03 0.12 0.10 -0.01 0.01 -0.01 8 1 -0.01 -0.05 0.10 0.01 0.09 0.11 -0.02 0.03 -0.02 9 1 0.00 0.03 0.11 -0.07 0.12 0.13 -0.01 0.00 -0.03 10 6 -0.07 0.03 0.03 0.06 0.05 0.06 -0.01 0.01 -0.01 11 1 -0.11 -0.01 0.01 0.09 0.07 0.07 0.00 0.01 0.00 12 6 -0.05 0.09 0.00 0.27 0.03 0.02 0.00 0.00 0.00 13 1 0.11 0.14 -0.02 0.39 0.03 -0.04 -0.09 -0.02 0.02 14 1 -0.08 -0.03 0.06 0.31 0.00 0.17 0.02 0.08 -0.04 15 1 -0.16 0.19 -0.07 0.24 0.05 -0.09 0.06 -0.06 0.01 16 8 -0.05 0.00 0.16 -0.15 0.00 0.06 0.00 0.01 -0.01 17 8 0.37 -0.09 -0.14 -0.12 0.00 -0.09 0.04 0.00 0.03 18 1 0.58 0.18 0.00 -0.01 -0.01 0.17 0.05 0.00 0.06 19 8 -0.08 0.07 0.00 -0.05 -0.15 -0.06 -0.02 -0.01 -0.01 20 8 -0.06 0.04 -0.06 0.05 0.02 0.07 -0.02 0.01 0.00 7 8 9 A A A Frequencies -- 223.9444 230.9705 267.3154 Red. masses -- 1.1219 1.1154 4.1859 Frc consts -- 0.0332 0.0351 0.1762 IR Inten -- 46.7792 59.5395 3.8651 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 -0.10 0.00 0.03 0.06 0.35 -0.03 -0.07 2 6 0.03 -0.02 -0.02 0.01 -0.01 0.01 0.11 -0.05 0.08 3 1 0.00 0.05 -0.05 0.05 -0.05 0.03 -0.11 -0.02 0.08 4 1 0.04 -0.08 0.04 0.00 -0.01 -0.03 0.19 -0.16 0.36 5 6 0.00 0.00 0.02 -0.01 0.00 -0.01 0.03 0.00 -0.06 6 1 -0.02 0.00 0.02 0.00 0.00 -0.01 0.01 0.07 -0.09 7 6 0.00 0.02 0.02 -0.01 0.01 -0.04 -0.01 0.06 -0.05 8 1 0.00 0.01 0.02 -0.03 0.05 -0.05 0.00 0.11 -0.07 9 1 0.01 0.03 0.02 -0.01 -0.01 -0.08 0.06 0.06 -0.10 10 6 0.00 0.02 0.01 0.00 0.00 -0.02 -0.07 0.09 -0.01 11 1 0.00 0.03 0.02 0.02 0.01 -0.02 -0.08 0.15 0.06 12 6 0.01 0.01 0.02 0.01 -0.01 -0.01 0.09 -0.07 0.02 13 1 -0.37 -0.05 0.13 0.37 0.02 -0.14 0.24 -0.14 -0.14 14 1 0.11 0.36 -0.17 -0.09 -0.35 0.18 0.12 -0.17 0.23 15 1 0.30 -0.28 0.08 -0.26 0.25 -0.06 0.04 -0.01 0.01 16 8 0.01 -0.01 0.00 -0.03 0.01 0.02 0.13 -0.01 -0.15 17 8 0.03 -0.01 0.03 0.02 0.00 0.05 0.10 -0.03 0.05 18 1 -0.20 0.14 -0.63 -0.21 0.18 -0.66 0.16 -0.15 0.32 19 8 -0.04 -0.01 -0.02 0.01 -0.01 0.00 -0.18 -0.05 -0.07 20 8 -0.02 0.01 -0.01 0.00 0.00 0.03 -0.23 0.08 0.14 10 11 12 A A A Frequencies -- 305.7167 346.1023 391.3801 Red. masses -- 3.1789 3.8503 2.8141 Frc consts -- 0.1751 0.2717 0.2540 IR Inten -- 1.3888 4.0032 2.0130 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.01 -0.10 -0.39 -0.05 -0.02 -0.21 -0.05 -0.02 2 6 0.22 -0.02 -0.04 -0.06 0.10 -0.09 -0.04 0.06 -0.03 3 1 0.35 0.05 -0.08 0.08 0.18 -0.13 -0.04 0.12 -0.05 4 1 0.17 -0.26 -0.06 -0.10 0.32 -0.33 -0.03 0.22 -0.10 5 6 0.05 0.08 0.07 0.16 -0.05 0.10 0.10 -0.04 0.05 6 1 0.01 0.04 0.08 0.23 -0.12 0.14 0.12 -0.06 0.06 7 6 0.02 -0.03 0.09 0.09 -0.10 -0.01 0.02 0.05 -0.09 8 1 -0.01 -0.18 0.16 0.02 -0.10 0.00 -0.09 0.40 -0.23 9 1 0.00 0.06 0.21 0.17 -0.07 -0.03 0.11 -0.16 -0.40 10 6 -0.03 -0.06 -0.03 -0.02 -0.01 -0.07 0.02 0.04 0.11 11 1 -0.06 -0.08 -0.04 -0.13 -0.01 -0.02 0.07 0.07 0.12 12 6 -0.20 -0.09 0.01 0.08 -0.10 -0.05 -0.06 0.13 0.11 13 1 -0.16 -0.09 -0.01 0.10 -0.18 -0.15 0.00 0.26 0.21 14 1 -0.31 -0.26 -0.05 0.15 -0.07 0.07 -0.16 0.04 0.00 15 1 -0.32 0.04 0.16 0.13 -0.16 -0.07 -0.19 0.26 0.09 16 8 0.05 0.08 0.05 0.09 -0.06 0.15 0.11 -0.06 0.03 17 8 -0.04 0.14 -0.08 -0.10 0.05 -0.11 -0.03 -0.02 -0.03 18 1 -0.03 0.08 0.03 -0.16 -0.02 -0.16 -0.07 -0.10 -0.01 19 8 -0.07 -0.09 -0.06 0.00 0.09 -0.01 -0.12 -0.15 -0.05 20 8 0.02 0.00 -0.02 -0.18 0.06 0.10 0.05 -0.02 -0.04 13 14 15 A A A Frequencies -- 423.1063 490.0629 540.6938 Red. masses -- 2.7319 2.7538 4.0488 Frc consts -- 0.2881 0.3897 0.6974 IR Inten -- 2.2150 8.6591 5.3425 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.00 -0.01 0.01 -0.11 -0.12 0.12 0.19 -0.13 2 6 -0.06 0.08 -0.02 0.00 -0.02 -0.01 0.17 0.28 -0.06 3 1 -0.07 0.13 -0.04 0.18 0.18 -0.11 0.28 0.43 -0.13 4 1 -0.06 0.20 -0.07 -0.07 -0.22 -0.11 0.13 0.23 -0.16 5 6 -0.01 0.03 0.03 -0.09 0.05 0.22 0.06 0.17 -0.02 6 1 -0.10 0.06 0.02 -0.22 0.10 0.19 0.12 0.32 -0.09 7 6 0.05 0.15 0.09 -0.16 0.09 0.01 -0.03 -0.05 -0.02 8 1 0.11 -0.11 0.19 -0.53 0.34 -0.07 -0.08 -0.04 -0.02 9 1 0.12 0.34 0.27 -0.02 -0.10 -0.31 -0.18 -0.11 0.01 10 6 0.09 0.14 -0.11 -0.05 0.00 -0.06 -0.06 -0.12 0.04 11 1 0.17 0.16 -0.12 0.03 0.00 -0.10 -0.12 -0.14 0.05 12 6 -0.09 -0.07 0.01 0.00 -0.05 -0.08 0.00 -0.01 -0.03 13 1 -0.20 -0.24 -0.12 0.02 -0.11 -0.16 0.08 0.09 0.04 14 1 -0.21 -0.26 -0.04 0.05 -0.03 0.02 0.06 0.07 0.01 15 1 -0.13 0.01 0.39 0.04 -0.09 -0.09 0.01 -0.04 -0.23 16 8 -0.02 -0.08 -0.01 0.15 -0.05 -0.05 -0.11 -0.08 -0.02 17 8 0.02 -0.13 0.05 0.00 -0.02 -0.01 0.02 -0.21 0.08 18 1 0.03 -0.09 0.04 -0.03 -0.12 0.06 0.07 -0.09 0.04 19 8 0.06 -0.05 -0.10 0.06 0.04 0.06 -0.06 0.02 0.06 20 8 -0.01 -0.01 0.02 0.05 -0.02 -0.01 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 638.1297 819.2661 862.0296 Red. masses -- 3.0992 3.5144 2.3271 Frc consts -- 0.7436 1.3898 1.0188 IR Inten -- 0.9917 5.6176 6.7596 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.02 0.05 -0.08 -0.02 0.06 -0.22 -0.32 -0.12 2 6 0.01 0.01 -0.01 -0.01 -0.04 -0.01 0.00 -0.03 0.06 3 1 -0.07 -0.05 0.03 -0.17 -0.13 0.04 0.15 0.30 -0.10 4 1 0.05 0.16 0.02 0.05 0.15 0.07 -0.08 -0.05 -0.16 5 6 0.07 -0.05 -0.06 0.03 -0.01 -0.02 0.04 -0.03 0.11 6 1 0.14 -0.10 -0.04 -0.13 -0.08 0.02 -0.01 0.27 -0.04 7 6 0.01 0.07 -0.03 0.08 0.15 0.07 0.17 -0.08 0.05 8 1 0.22 -0.17 0.06 0.07 0.34 0.00 0.01 0.26 -0.08 9 1 0.15 0.33 0.20 0.02 -0.02 -0.09 0.35 -0.25 -0.29 10 6 -0.21 0.14 -0.04 0.20 -0.10 0.04 -0.02 0.05 -0.01 11 1 0.01 0.09 -0.19 0.17 -0.05 0.10 -0.13 -0.09 -0.10 12 6 -0.02 -0.02 -0.07 0.03 -0.12 -0.20 -0.02 0.02 -0.02 13 1 0.06 -0.27 -0.37 -0.10 0.04 0.03 -0.04 -0.16 -0.20 14 1 0.20 0.07 0.35 -0.20 -0.24 -0.61 0.03 -0.03 0.13 15 1 0.16 -0.21 -0.12 -0.13 0.04 -0.11 0.06 -0.04 0.11 16 8 0.03 -0.01 0.04 -0.01 0.00 0.00 -0.15 0.03 -0.13 17 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.03 0.05 0.03 18 1 -0.02 -0.01 -0.03 0.00 0.01 0.00 0.07 0.14 0.03 19 8 -0.11 -0.06 0.18 -0.18 0.04 0.16 -0.02 -0.02 0.01 20 8 0.14 -0.06 -0.05 -0.01 0.03 -0.04 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 894.5139 921.2943 957.8770 Red. masses -- 1.7643 1.8192 1.8469 Frc consts -- 0.8318 0.9098 0.9984 IR Inten -- 6.4425 2.8508 8.7142 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.26 0.13 0.32 0.33 0.02 -0.25 -0.15 0.07 2 6 0.03 0.05 -0.06 -0.04 0.06 -0.03 0.11 -0.01 -0.01 3 1 -0.22 -0.27 0.10 0.07 -0.14 0.05 -0.21 0.00 0.00 4 1 0.16 0.23 0.18 -0.06 -0.28 0.10 0.23 0.53 0.01 5 6 0.00 -0.03 -0.06 -0.07 0.03 -0.02 0.06 -0.08 -0.01 6 1 -0.24 -0.20 0.03 -0.09 -0.04 0.01 -0.04 -0.14 0.02 7 6 0.05 0.03 0.14 0.04 -0.12 0.01 -0.14 -0.02 0.04 8 1 -0.07 0.48 -0.04 -0.05 0.05 -0.06 -0.30 -0.06 0.07 9 1 0.05 -0.26 -0.24 0.07 -0.23 -0.15 -0.27 -0.09 0.03 10 6 -0.10 0.01 0.07 0.08 0.04 -0.07 0.05 -0.02 -0.07 11 1 -0.25 -0.12 0.01 0.03 -0.14 -0.24 0.03 -0.13 -0.18 12 6 -0.04 -0.02 -0.05 0.04 0.09 0.01 0.04 0.07 0.04 13 1 -0.03 -0.09 -0.14 -0.13 -0.23 -0.25 -0.08 -0.12 -0.10 14 1 0.03 0.01 0.07 -0.04 -0.14 0.10 -0.03 -0.09 0.08 15 1 0.03 -0.09 -0.08 0.11 0.07 0.50 0.07 0.07 0.38 16 8 -0.01 0.00 0.02 0.04 0.02 0.05 -0.04 -0.04 -0.04 17 8 0.00 -0.01 0.00 -0.02 -0.05 -0.01 0.02 0.07 0.01 18 1 0.00 0.01 -0.01 -0.01 -0.03 -0.01 0.00 0.02 0.01 19 8 0.08 -0.01 -0.06 -0.07 0.00 0.05 -0.02 0.01 0.02 20 8 0.00 -0.01 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 1017.9203 1039.3453 1052.1120 Red. masses -- 3.3368 2.2827 1.9595 Frc consts -- 2.0371 1.4528 1.2779 IR Inten -- 4.9642 4.2287 11.0472 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.42 -0.02 0.03 0.15 0.10 -0.01 0.07 0.07 2 6 0.00 -0.15 0.04 0.07 0.05 -0.04 -0.03 -0.05 -0.05 3 1 -0.14 0.03 -0.03 -0.11 -0.10 0.05 -0.19 -0.23 0.04 4 1 0.00 0.11 -0.10 0.16 0.25 0.11 0.04 0.04 0.09 5 6 0.08 0.09 -0.05 -0.04 -0.12 0.11 0.01 0.09 0.03 6 1 0.22 0.18 -0.09 -0.25 -0.27 0.18 -0.20 0.05 0.05 7 6 -0.01 0.05 0.03 0.02 -0.06 -0.02 0.09 0.06 -0.01 8 1 0.05 0.16 -0.01 -0.23 -0.22 0.06 -0.18 -0.03 0.04 9 1 -0.34 -0.12 0.04 0.43 0.12 -0.07 0.12 0.06 -0.03 10 6 0.01 -0.06 0.02 0.00 0.04 -0.07 0.08 -0.12 -0.10 11 1 -0.12 -0.24 -0.13 0.15 0.23 0.07 0.15 -0.19 -0.21 12 6 -0.03 0.05 -0.01 0.02 -0.04 0.05 -0.10 0.02 0.10 13 1 -0.03 -0.15 -0.21 0.09 0.19 0.26 0.24 0.06 -0.01 14 1 0.04 -0.01 0.21 0.00 0.07 -0.12 0.21 0.28 0.51 15 1 0.08 -0.05 0.13 -0.07 0.03 -0.18 0.09 -0.21 -0.32 16 8 0.07 0.24 0.04 -0.01 0.17 -0.05 -0.01 -0.05 0.00 17 8 -0.08 -0.21 -0.03 -0.05 -0.11 -0.02 0.01 0.02 0.01 18 1 0.05 0.07 -0.07 0.06 0.12 -0.04 0.00 -0.01 0.02 19 8 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.01 20 8 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 -0.01 25 26 27 A A A Frequencies -- 1129.2923 1163.0121 1179.2164 Red. masses -- 2.1207 2.1402 2.2236 Frc consts -- 1.5935 1.7056 1.8218 IR Inten -- 16.8982 10.4926 24.6801 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.04 0.07 -0.08 -0.05 0.03 0.23 0.10 -0.13 2 6 -0.03 -0.10 -0.06 0.02 -0.04 -0.02 -0.09 0.05 0.02 3 1 -0.27 -0.30 0.04 -0.11 -0.08 0.01 0.27 0.00 0.01 4 1 0.04 0.05 0.07 0.04 0.07 0.00 -0.17 -0.37 -0.02 5 6 0.08 0.18 -0.01 0.02 0.06 -0.03 0.16 -0.11 -0.09 6 1 -0.05 0.33 -0.08 -0.01 0.17 -0.08 0.42 0.05 -0.18 7 6 0.03 -0.05 0.02 -0.05 -0.15 0.04 -0.08 0.04 0.15 8 1 -0.34 -0.05 0.04 -0.31 -0.11 0.04 -0.37 0.21 0.10 9 1 0.17 -0.03 -0.07 -0.15 -0.26 -0.03 0.02 -0.10 -0.09 10 6 -0.12 0.05 -0.09 0.13 0.18 0.08 0.02 0.02 -0.11 11 1 -0.22 0.13 0.04 0.33 0.44 0.27 0.09 0.02 -0.14 12 6 0.10 -0.03 0.04 -0.10 -0.03 -0.07 -0.01 -0.04 0.06 13 1 -0.09 0.16 0.33 0.12 -0.07 -0.22 0.11 0.15 0.21 14 1 -0.10 -0.08 -0.34 0.07 0.13 0.11 0.04 0.12 -0.01 15 1 -0.13 0.21 0.15 0.02 -0.17 -0.34 -0.07 0.00 -0.15 16 8 -0.01 -0.04 0.02 0.00 -0.01 0.02 -0.03 0.03 -0.01 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.01 0.00 0.02 -0.01 -0.02 0.00 0.02 0.05 -0.01 19 8 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 20 8 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1188.5165 1234.5955 1286.1687 Red. masses -- 2.3149 4.1638 1.3917 Frc consts -- 1.9266 3.7393 1.3564 IR Inten -- 22.8335 6.3786 2.5048 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.31 0.09 -0.02 0.00 0.02 0.05 -0.02 -0.05 2 6 -0.08 0.00 -0.11 0.00 -0.02 -0.02 -0.01 0.00 0.02 3 1 -0.09 -0.44 0.09 -0.06 -0.06 0.00 0.03 0.03 -0.01 4 1 0.00 -0.22 0.24 0.02 0.03 0.01 -0.03 0.00 -0.06 5 6 0.17 0.01 0.18 0.01 0.03 -0.01 0.02 -0.02 -0.06 6 1 0.37 -0.06 0.20 0.04 0.17 -0.07 -0.13 0.21 -0.18 7 6 -0.03 0.03 -0.06 -0.02 -0.03 0.01 -0.03 0.03 0.00 8 1 -0.03 -0.17 0.03 -0.04 0.00 0.00 -0.38 -0.18 0.10 9 1 -0.19 0.10 0.15 0.28 0.08 -0.05 0.59 0.29 -0.09 10 6 0.01 -0.02 0.10 -0.10 -0.01 0.09 -0.01 -0.11 0.07 11 1 -0.07 -0.03 0.14 0.71 -0.07 -0.33 0.12 0.12 0.27 12 6 0.00 0.04 -0.06 0.04 0.00 -0.02 0.00 0.07 -0.04 13 1 -0.08 -0.15 -0.22 -0.09 -0.02 0.03 -0.10 -0.12 -0.18 14 1 -0.03 -0.09 0.03 -0.04 -0.09 -0.08 -0.04 -0.14 0.11 15 1 0.05 -0.01 0.14 -0.03 0.07 0.07 0.11 -0.03 0.16 16 8 -0.06 0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.03 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.12 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 19 8 0.01 0.00 -0.02 0.16 -0.21 0.14 -0.01 0.03 -0.03 20 8 0.00 0.00 0.00 -0.16 0.23 -0.17 0.01 -0.02 0.02 31 32 33 A A A Frequencies -- 1318.4900 1366.1410 1388.3796 Red. masses -- 1.3089 1.3333 1.3580 Frc consts -- 1.3406 1.4661 1.5423 IR Inten -- 1.5339 1.1690 0.9027 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.11 0.11 0.09 0.12 0.04 0.02 0.05 0.04 2 6 0.02 -0.03 -0.06 -0.01 0.00 -0.03 0.00 0.00 -0.01 3 1 -0.10 -0.08 -0.02 0.05 -0.01 -0.03 0.01 0.04 -0.02 4 1 0.12 0.17 0.10 0.06 0.10 0.08 0.02 0.04 0.03 5 6 -0.07 -0.02 0.05 -0.02 -0.12 0.03 -0.04 -0.02 0.01 6 1 0.46 0.44 -0.16 -0.22 0.67 -0.33 0.15 0.05 -0.03 7 6 -0.08 -0.03 0.04 0.03 0.04 -0.05 0.04 0.02 0.02 8 1 0.48 0.21 -0.09 -0.16 -0.17 0.05 0.03 0.06 0.00 9 1 0.29 0.06 -0.10 -0.21 -0.02 0.04 -0.18 -0.10 0.01 10 6 0.01 -0.02 -0.02 0.04 0.04 0.02 0.00 -0.05 -0.10 11 1 0.21 0.00 -0.09 -0.37 -0.21 -0.06 -0.24 0.46 0.58 12 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.06 13 1 0.03 0.04 0.05 0.03 -0.03 -0.03 -0.02 0.18 0.12 14 1 0.05 0.05 0.05 -0.01 0.04 -0.08 0.15 0.04 0.32 15 1 -0.03 0.02 0.03 -0.02 0.00 -0.08 0.02 0.02 0.33 16 8 0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.05 0.00 0.05 0.10 0.01 0.03 0.05 0.00 19 8 -0.02 0.03 -0.03 0.01 -0.02 0.02 0.02 -0.05 0.05 20 8 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.03 34 35 36 A A A Frequencies -- 1393.8742 1404.0574 1418.3978 Red. masses -- 1.1556 1.2752 1.3190 Frc consts -- 1.3229 1.4812 1.5635 IR Inten -- 15.0897 56.0941 9.0048 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 0.04 -0.11 -0.06 -0.04 0.26 0.25 0.14 2 6 0.02 0.00 -0.01 0.00 0.04 -0.01 -0.04 -0.08 0.00 3 1 -0.07 0.02 -0.01 0.02 -0.13 0.06 0.13 0.30 -0.17 4 1 0.01 0.00 -0.02 0.00 -0.16 0.09 0.06 0.32 0.03 5 6 -0.06 0.00 0.00 0.04 -0.05 0.03 -0.03 0.01 0.00 6 1 0.42 -0.09 0.04 -0.31 0.22 -0.09 0.21 -0.03 0.02 7 6 0.03 0.02 0.00 0.05 0.01 0.00 0.05 0.02 0.02 8 1 -0.30 -0.08 0.06 0.08 0.04 -0.02 -0.06 0.00 0.03 9 1 0.10 0.06 0.00 -0.33 -0.15 0.05 -0.15 -0.12 -0.01 10 6 0.03 0.02 0.02 -0.07 -0.04 -0.02 -0.04 -0.04 -0.04 11 1 -0.30 -0.13 0.01 0.47 0.21 0.00 0.16 0.22 0.14 12 6 -0.01 -0.01 0.00 0.02 0.02 0.00 0.02 0.06 0.09 13 1 0.03 -0.02 -0.03 -0.09 -0.01 0.02 -0.01 -0.28 -0.28 14 1 0.00 0.04 -0.04 -0.01 -0.06 0.03 -0.23 -0.11 -0.30 15 1 -0.02 0.00 -0.02 0.00 0.03 0.02 0.08 -0.05 -0.30 16 8 -0.02 0.03 0.00 -0.02 0.04 0.01 0.00 0.00 -0.01 17 8 0.04 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 18 1 -0.32 -0.67 -0.06 -0.25 -0.52 -0.04 0.01 0.03 0.00 19 8 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 20 8 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.0181 1429.6260 1480.6339 Red. masses -- 1.3214 1.4809 1.0826 Frc consts -- 1.5765 1.7832 1.3984 IR Inten -- 10.8479 25.7634 1.7030 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.26 0.10 0.08 0.00 -0.04 0.08 -0.08 -0.16 2 6 -0.07 -0.09 0.01 -0.03 -0.02 0.01 -0.01 0.01 0.00 3 1 0.22 0.32 -0.18 0.13 0.00 -0.01 0.11 -0.14 0.05 4 1 0.04 0.38 0.01 0.00 0.06 0.05 0.02 0.15 0.00 5 6 0.05 0.02 0.00 0.11 0.03 0.01 -0.01 -0.01 0.01 6 1 -0.18 -0.05 0.04 -0.46 0.00 0.03 -0.01 0.04 -0.02 7 6 0.00 -0.01 -0.01 -0.12 -0.03 0.01 0.02 -0.07 -0.02 8 1 -0.05 -0.01 -0.01 0.47 0.05 -0.06 -0.21 0.54 -0.24 9 1 -0.03 0.02 0.04 0.23 0.05 -0.12 -0.03 0.36 0.52 10 6 0.00 0.03 0.04 0.05 0.00 -0.05 0.00 0.00 -0.01 11 1 0.12 -0.13 -0.18 -0.39 0.06 0.21 0.00 0.02 0.02 12 6 0.00 -0.04 -0.08 -0.02 0.02 0.04 -0.02 0.01 0.01 13 1 -0.05 0.23 0.25 0.13 -0.08 -0.13 0.20 0.06 -0.03 14 1 0.18 0.05 0.26 -0.09 0.02 -0.14 -0.08 -0.03 -0.11 15 1 -0.07 0.06 0.24 0.08 -0.09 -0.10 0.13 -0.13 0.08 16 8 -0.01 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 -0.17 -0.02 -0.15 -0.32 -0.03 0.00 -0.01 0.00 19 8 -0.01 0.02 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.1116 1499.2922 1506.7573 Red. masses -- 1.0454 1.0534 1.0482 Frc consts -- 1.3732 1.3952 1.4021 IR Inten -- 5.8599 3.8376 5.3082 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.21 0.50 0.01 0.04 0.05 -0.24 -0.15 -0.03 2 6 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.03 0.01 -0.02 3 1 -0.05 0.40 -0.19 -0.08 0.06 -0.02 0.49 -0.07 -0.02 4 1 0.05 -0.38 0.30 -0.03 -0.05 -0.06 0.17 0.07 0.49 5 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.02 0.01 -0.02 6 1 -0.08 -0.02 -0.02 -0.04 -0.01 0.00 0.01 -0.07 0.01 7 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 8 1 -0.06 0.12 -0.05 -0.01 -0.05 0.03 -0.06 0.05 -0.02 9 1 0.03 0.10 0.11 -0.01 -0.03 -0.04 0.06 0.07 0.05 10 6 0.00 0.00 0.00 -0.03 -0.03 0.01 0.01 -0.01 0.00 11 1 -0.02 -0.02 -0.02 0.10 0.03 0.02 -0.03 0.01 0.04 12 6 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.02 -0.02 0.01 13 1 0.10 0.09 0.04 0.46 -0.09 -0.29 -0.24 -0.21 -0.10 14 1 -0.07 -0.09 -0.03 0.14 0.55 -0.34 0.16 0.22 0.07 15 1 0.12 -0.12 0.04 -0.16 0.16 0.41 -0.29 0.29 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 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 -- 1509.5302 3048.5010 3057.7885 Red. masses -- 1.0631 1.0819 1.0570 Frc consts -- 1.4272 5.9241 5.8229 IR Inten -- 7.5389 11.5207 6.2355 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.16 -0.13 -0.03 0.03 -0.03 0.10 -0.16 0.14 2 6 -0.03 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 3 1 0.39 -0.15 0.03 0.00 -0.02 -0.06 -0.01 -0.11 -0.28 4 1 0.13 0.14 0.32 0.05 -0.01 -0.02 -0.19 0.04 0.07 5 6 -0.03 0.02 -0.01 0.00 -0.03 -0.07 0.00 -0.01 -0.02 6 1 0.09 -0.03 0.01 0.00 0.39 0.85 0.00 0.11 0.24 7 6 0.01 0.03 0.01 0.00 0.02 0.02 0.02 -0.05 -0.02 8 1 0.02 -0.23 0.10 -0.02 -0.11 -0.27 0.04 0.21 0.55 9 1 0.00 -0.16 -0.20 0.05 -0.08 0.07 -0.24 0.44 -0.38 10 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.03 -0.07 0.00 0.00 0.00 0.01 -0.02 0.02 12 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.36 0.24 0.07 -0.02 0.04 -0.03 0.00 0.00 0.00 14 1 -0.16 -0.16 -0.13 0.06 -0.03 -0.02 0.01 -0.01 0.00 15 1 0.31 -0.30 0.20 -0.03 -0.03 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.3564 3066.7866 3107.7940 Red. masses -- 1.0399 1.0359 1.1019 Frc consts -- 5.7456 5.7404 6.2706 IR Inten -- 21.8950 12.9328 7.2361 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.33 -0.30 0.00 -0.01 0.01 -0.03 0.05 -0.04 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.03 0.22 0.53 0.00 0.00 0.00 0.00 -0.04 -0.09 4 1 0.46 -0.10 -0.16 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.04 0.10 0.00 -0.04 -0.08 0.00 0.05 0.10 7 6 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.08 8 1 0.02 0.11 0.27 0.00 0.01 0.02 0.03 0.25 0.61 9 1 -0.11 0.20 -0.17 0.00 0.00 0.00 0.27 -0.48 0.39 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 11 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.08 0.18 -0.17 12 6 0.00 0.00 0.00 0.02 0.02 0.04 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.18 0.44 -0.39 0.01 -0.02 0.02 14 1 0.01 -0.01 0.00 0.41 -0.21 -0.17 0.02 -0.01 -0.01 15 1 0.00 0.00 0.00 -0.43 -0.42 0.05 -0.01 -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 -- 3133.7989 3140.2488 3148.2841 Red. masses -- 1.0928 1.1021 1.1017 Frc consts -- 6.3231 6.4032 6.4339 IR Inten -- 2.1344 19.1975 23.6302 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 0.05 0.23 -0.36 0.30 0.18 -0.30 0.28 2 6 0.00 0.00 -0.01 0.01 0.00 -0.09 -0.06 0.04 0.00 3 1 0.00 0.03 0.07 0.04 0.29 0.67 -0.02 -0.03 -0.09 4 1 -0.02 0.00 0.00 -0.35 0.07 0.11 0.53 -0.11 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.05 0.10 0.00 -0.01 -0.03 7 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.05 -0.13 0.00 0.03 0.07 0.00 -0.01 -0.04 9 1 -0.06 0.13 -0.10 0.03 -0.06 0.05 -0.01 0.02 -0.02 10 6 0.02 -0.05 0.04 0.00 0.00 0.00 0.01 -0.02 0.02 11 1 -0.24 0.55 -0.50 0.01 -0.02 0.02 -0.10 0.22 -0.20 12 6 0.01 0.05 -0.02 -0.01 -0.01 0.00 -0.04 -0.03 0.02 13 1 0.13 -0.29 0.26 -0.02 0.04 -0.04 -0.09 0.20 -0.18 14 1 0.07 -0.03 -0.03 0.02 -0.01 -0.01 0.19 -0.11 -0.08 15 1 -0.27 -0.25 0.03 0.06 0.06 -0.01 0.33 0.33 -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 0.00 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 -- 3148.8648 3156.6685 3839.0660 Red. masses -- 1.1010 1.1006 1.0685 Frc consts -- 6.4320 6.4614 9.2785 IR Inten -- 12.7051 10.7585 44.8165 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.31 0.28 0.01 -0.02 0.01 0.00 0.00 0.00 2 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.45 -0.09 -0.17 0.03 -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 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.06 0.00 0.01 0.03 0.00 0.00 0.00 9 1 0.04 -0.07 0.06 0.02 -0.04 0.03 0.00 0.00 0.00 10 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 11 1 0.10 -0.24 0.23 0.09 -0.21 0.20 0.00 0.00 0.00 12 6 0.04 0.03 -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 13 1 0.09 -0.18 0.17 0.15 -0.37 0.35 0.00 0.00 0.00 14 1 -0.24 0.14 0.10 0.65 -0.33 -0.28 0.00 0.00 0.00 15 1 -0.35 -0.35 0.03 0.05 0.07 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.41 -0.38 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 728.483101866.172832238.56422 X 0.99908 0.04267 0.00374 Y -0.04274 0.99880 0.02402 Z -0.00271 -0.02416 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11890 0.04641 0.03869 Rotational constants (GHZ): 2.47740 0.96708 0.80620 Zero-point vibrational energy 436196.9 (Joules/Mol) 104.25356 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.51 112.55 159.62 201.89 249.11 (Kelvin) 305.99 322.21 332.31 384.61 439.86 497.96 563.11 608.75 705.09 777.94 918.13 1178.74 1240.27 1287.00 1325.54 1378.17 1464.56 1495.38 1513.75 1624.80 1673.31 1696.63 1710.01 1776.31 1850.51 1897.01 1965.57 1997.57 2005.47 2020.12 2040.76 2047.40 2056.91 2130.30 2148.25 2157.14 2167.89 2171.87 4386.11 4399.47 4406.04 4412.42 4471.42 4508.83 4518.11 4529.67 4530.51 4541.74 5523.55 Zero-point correction= 0.166139 (Hartree/Particle) Thermal correction to Energy= 0.177090 Thermal correction to Enthalpy= 0.178034 Thermal correction to Gibbs Free Energy= 0.129060 Sum of electronic and zero-point Energies= -497.698802 Sum of electronic and thermal Energies= -497.687851 Sum of electronic and thermal Enthalpies= -497.686907 Sum of electronic and thermal Free Energies= -497.735881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.125 38.420 103.075 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.499 Vibrational 109.348 32.459 31.584 Vibration 1 0.598 1.970 4.237 Vibration 2 0.600 1.964 3.935 Vibration 3 0.607 1.940 3.252 Vibration 4 0.615 1.913 2.800 Vibration 5 0.627 1.876 2.401 Vibration 6 0.644 1.822 2.021 Vibration 7 0.649 1.805 1.927 Vibration 8 0.653 1.794 1.871 Vibration 9 0.672 1.733 1.614 Vibration 10 0.696 1.663 1.385 Vibration 11 0.724 1.583 1.184 Vibration 12 0.759 1.489 0.995 Vibration 13 0.785 1.420 0.881 Vibration 14 0.846 1.272 0.683 Vibration 15 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.433355D-59 -59.363156 -136.688719 Total V=0 0.113538D+18 17.055143 39.270918 Vib (Bot) 0.562372D-73 -73.249976 -168.664303 Vib (Bot) 1 0.307582D+01 0.487960 1.123570 Vib (Bot) 2 0.263343D+01 0.420522 0.968287 Vib (Bot) 3 0.184572D+01 0.266165 0.612868 Vib (Bot) 4 0.144895D+01 0.161054 0.370841 Vib (Bot) 5 0.116276D+01 0.065491 0.150799 Vib (Bot) 6 0.932906D+00 -0.030162 -0.069451 Vib (Bot) 7 0.881800D+00 -0.054630 -0.125790 Vib (Bot) 8 0.852380D+00 -0.069367 -0.159723 Vib (Bot) 9 0.723957D+00 -0.140287 -0.323023 Vib (Bot) 10 0.620053D+00 -0.207571 -0.477951 Vib (Bot) 11 0.534421D+00 -0.272116 -0.626571 Vib (Bot) 12 0.458259D+00 -0.338889 -0.780320 Vib (Bot) 13 0.414014D+00 -0.382985 -0.881857 Vib (Bot) 14 0.338318D+00 -0.470676 -1.083770 Vib (Bot) 15 0.292829D+00 -0.533385 -1.228165 Vib (V=0) 0.147341D+04 3.168323 7.295333 Vib (V=0) 1 0.361619D+01 0.558251 1.285421 Vib (V=0) 2 0.318048D+01 0.502492 1.157031 Vib (V=0) 3 0.241224D+01 0.382421 0.880557 Vib (V=0) 4 0.203280D+01 0.308094 0.709412 Vib (V=0) 5 0.176571D+01 0.246919 0.568552 Vib (V=0) 6 0.155845D+01 0.192692 0.443691 Vib (V=0) 7 0.151369D+01 0.180038 0.414552 Vib (V=0) 8 0.148821D+01 0.172663 0.397572 Vib (V=0) 9 0.137984D+01 0.139828 0.321966 Vib (V=0) 10 0.129653D+01 0.112784 0.259694 Vib (V=0) 11 0.123185D+01 0.090558 0.208518 Vib (V=0) 12 0.117823D+01 0.071232 0.164017 Vib (V=0) 13 0.114916D+01 0.060380 0.139030 Vib (V=0) 14 0.110370D+01 0.042853 0.098672 Vib (V=0) 15 0.107944D+01 0.033198 0.076441 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.624478D+06 5.795517 13.344671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003477 0.000001574 0.000003174 2 6 0.000000763 -0.000003192 -0.000003122 3 1 0.000000446 0.000001320 -0.000004591 4 1 0.000004949 -0.000002224 0.000002948 5 6 -0.000002427 -0.000013473 -0.000001579 6 1 -0.000001410 0.000003185 0.000011105 7 6 0.000003441 -0.000002173 0.000000740 8 1 0.000001905 0.000001601 -0.000006907 9 1 -0.000004473 0.000005445 0.000000679 10 6 -0.000000530 -0.000005444 -0.000000330 11 1 0.000001761 -0.000002762 0.000001536 12 6 0.000004216 0.000001807 0.000000307 13 1 -0.000001684 0.000002673 0.000001846 14 1 0.000007805 -0.000003059 0.000002122 15 1 -0.000007105 -0.000002071 -0.000000165 16 8 0.000017710 0.000020465 -0.000004769 17 8 -0.000030588 -0.000007594 -0.000001011 18 1 0.000019356 -0.000007037 0.000008623 19 8 -0.000015269 0.000023613 0.000004600 20 8 0.000004610 -0.000012654 -0.000015207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030588 RMS 0.000008399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021265 RMS 0.000005073 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00147 0.00214 0.00292 0.00589 0.00641 Eigenvalues --- 0.00705 0.01028 0.03350 0.03734 0.03959 Eigenvalues --- 0.04124 0.04456 0.04463 0.04552 0.04604 Eigenvalues --- 0.05795 0.05949 0.06833 0.06898 0.07545 Eigenvalues --- 0.11258 0.12439 0.12467 0.13473 0.13809 Eigenvalues --- 0.14340 0.14684 0.17773 0.18160 0.18837 Eigenvalues --- 0.19087 0.20036 0.23457 0.24897 0.27767 Eigenvalues --- 0.28714 0.29959 0.30814 0.32065 0.33535 Eigenvalues --- 0.33764 0.33951 0.34218 0.34272 0.34465 Eigenvalues --- 0.34507 0.34718 0.34955 0.35098 0.36292 Eigenvalues --- 0.37011 0.46163 0.52846 0.53479 Angle between quadratic step and forces= 79.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044259 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R2 2.05996 0.00001 0.00000 0.00001 0.00001 2.05997 R3 2.05661 0.00001 0.00000 0.00002 0.00002 2.05663 R4 2.87005 0.00000 0.00000 0.00002 0.00002 2.87007 R5 2.06619 0.00001 0.00000 0.00003 0.00003 2.06621 R6 2.88141 0.00001 0.00000 0.00002 0.00002 2.88143 R7 2.69702 0.00000 0.00000 -0.00004 -0.00004 2.69698 R8 2.06350 0.00001 0.00000 0.00002 0.00002 2.06351 R9 2.06355 0.00001 0.00000 0.00002 0.00002 2.06357 R10 2.87487 0.00000 0.00000 0.00002 0.00002 2.87489 R11 2.05459 0.00000 0.00000 0.00000 0.00000 2.05459 R12 2.85901 0.00001 0.00000 0.00001 0.00001 2.85902 R13 2.77136 0.00002 0.00000 0.00006 0.00006 2.77142 R14 2.05808 0.00000 0.00000 0.00001 0.00001 2.05808 R15 2.05610 0.00001 0.00000 0.00002 0.00002 2.05613 R16 2.05773 0.00001 0.00000 0.00002 0.00002 2.05775 R17 2.69560 0.00002 0.00000 0.00008 0.00008 2.69569 R18 1.81767 0.00002 0.00000 0.00004 0.00004 1.81770 R19 2.45661 -0.00002 0.00000 -0.00005 -0.00005 2.45656 A1 1.89067 0.00000 0.00000 0.00001 0.00001 1.89068 A2 1.89836 0.00000 0.00000 0.00000 0.00000 1.89836 A3 1.91719 0.00000 0.00000 -0.00004 -0.00004 1.91715 A4 1.89617 0.00000 0.00000 0.00002 0.00002 1.89619 A5 1.92834 0.00000 0.00000 0.00002 0.00002 1.92836 A6 1.93229 0.00000 0.00000 -0.00001 -0.00001 1.93228 A7 1.91409 0.00000 0.00000 -0.00004 -0.00004 1.91405 A8 1.93828 0.00000 0.00000 -0.00003 -0.00003 1.93825 A9 1.82384 0.00000 0.00000 -0.00007 -0.00007 1.82377 A10 1.93316 0.00000 0.00000 0.00001 0.00001 1.93317 A11 1.88589 0.00000 0.00000 0.00008 0.00008 1.88598 A12 1.96482 0.00000 0.00000 0.00004 0.00004 1.96486 A13 1.88670 0.00000 0.00000 0.00000 0.00000 1.88669 A14 1.88763 0.00000 0.00000 -0.00001 -0.00001 1.88761 A15 2.03140 0.00000 0.00000 0.00008 0.00008 2.03148 A16 1.87476 0.00000 0.00000 -0.00001 -0.00001 1.87475 A17 1.89768 0.00000 0.00000 0.00003 0.00003 1.89771 A18 1.88012 0.00000 0.00000 -0.00009 -0.00009 1.88003 A19 1.93416 0.00000 0.00000 0.00003 0.00003 1.93419 A20 2.00957 0.00000 0.00000 -0.00001 -0.00001 2.00956 A21 1.88568 0.00000 0.00000 -0.00007 -0.00007 1.88561 A22 1.93234 0.00000 0.00000 -0.00003 -0.00003 1.93231 A23 1.77231 0.00000 0.00000 0.00000 0.00000 1.77232 A24 1.91413 0.00001 0.00000 0.00008 0.00008 1.91421 A25 1.93296 0.00000 0.00000 0.00005 0.00005 1.93301 A26 1.91171 0.00000 0.00000 -0.00005 -0.00005 1.91166 A27 1.92579 0.00000 0.00000 -0.00001 -0.00001 1.92578 A28 1.90606 0.00000 0.00000 0.00001 0.00001 1.90607 A29 1.89880 0.00000 0.00000 -0.00002 -0.00002 1.89877 A30 1.88783 0.00000 0.00000 0.00002 0.00002 1.88785 A31 1.90061 -0.00001 0.00000 -0.00006 -0.00006 1.90055 A32 1.76317 -0.00001 0.00000 -0.00007 -0.00007 1.76310 A33 1.96732 0.00001 0.00000 0.00003 0.00003 1.96735 D1 -1.11008 0.00000 0.00000 0.00030 0.00030 -1.10978 D2 1.03233 0.00000 0.00000 0.00026 0.00026 1.03259 D3 -3.12799 0.00000 0.00000 0.00026 0.00026 -3.12773 D4 3.08825 0.00000 0.00000 0.00030 0.00030 3.08854 D5 -1.05253 0.00000 0.00000 0.00026 0.00026 -1.05227 D6 1.07034 0.00000 0.00000 0.00025 0.00025 1.07059 D7 0.98681 0.00000 0.00000 0.00027 0.00027 0.98708 D8 3.12922 0.00000 0.00000 0.00023 0.00023 3.12945 D9 -1.03110 0.00000 0.00000 0.00023 0.00023 -1.03087 D10 1.04490 0.00000 0.00000 0.00035 0.00035 1.04525 D11 -0.97987 0.00000 0.00000 0.00036 0.00036 -0.97951 D12 -3.09790 0.00000 0.00000 0.00044 0.00044 -3.09746 D13 -3.10693 0.00000 0.00000 0.00028 0.00028 -3.10665 D14 1.15148 0.00000 0.00000 0.00029 0.00029 1.15178 D15 -0.96654 0.00000 0.00000 0.00037 0.00037 -0.96617 D16 -0.99331 0.00000 0.00000 0.00042 0.00042 -0.99289 D17 -3.01808 0.00000 0.00000 0.00044 0.00044 -3.01765 D18 1.14708 0.00000 0.00000 0.00051 0.00051 1.14759 D19 2.83992 0.00000 0.00000 0.00056 0.00056 2.84048 D20 0.80242 0.00000 0.00000 0.00060 0.00060 0.80302 D21 -1.33799 0.00000 0.00000 0.00051 0.00051 -1.33749 D22 -1.11726 0.00000 0.00000 -0.00063 -0.00063 -1.11789 D23 1.09264 -0.00001 0.00000 -0.00065 -0.00065 1.09198 D24 -3.04463 0.00000 0.00000 -0.00061 -0.00061 -3.04524 D25 1.01738 0.00000 0.00000 -0.00055 -0.00055 1.01683 D26 -3.05590 0.00000 0.00000 -0.00058 -0.00058 -3.05648 D27 -0.90999 0.00000 0.00000 -0.00054 -0.00054 -0.91052 D28 3.04393 0.00000 0.00000 -0.00059 -0.00059 3.04334 D29 -1.02936 -0.00001 0.00000 -0.00062 -0.00062 -1.02998 D30 1.11656 0.00000 0.00000 -0.00058 -0.00058 1.11598 D31 0.93041 0.00000 0.00000 -0.00051 -0.00051 0.92990 D32 -1.17294 0.00000 0.00000 -0.00052 -0.00052 -1.17346 D33 3.03390 0.00000 0.00000 -0.00051 -0.00051 3.03339 D34 3.14123 0.00000 0.00000 -0.00050 -0.00050 3.14074 D35 1.03788 0.00000 0.00000 -0.00051 -0.00051 1.03737 D36 -1.03847 0.00000 0.00000 -0.00050 -0.00050 -1.03897 D37 -1.20026 0.00000 0.00000 -0.00047 -0.00047 -1.20073 D38 2.97957 0.00000 0.00000 -0.00048 -0.00048 2.97909 D39 0.90323 0.00000 0.00000 -0.00047 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