Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8648580/Gau-3402.inp" -scrdir="/scratch/8648580/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3407. 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 17-Jan-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2b06.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 6 1.83933 -0.4874 1.48512 1 2.32571 0.47822 1.31763 1 1.49387 -0.51739 2.52465 1 2.57267 -1.28725 1.34336 6 0.65405 -0.67589 0.54845 1 0.17886 -1.64972 0.69278 6 -0.40148 0.44892 0.64508 1 -0.65089 0.53745 1.7131 6 -1.69523 0.22021 -0.14503 1 -1.46445 0.01163 -1.19354 1 -2.2464 1.16779 -0.12705 6 -2.56895 -0.90059 0.4349 1 -2.82129 -0.71517 1.48725 1 -3.50997 -0.97078 -0.1217 1 -2.08288 -1.88076 0.36949 8 1.2155 -0.70574 -0.81454 8 0.59173 -1.55765 -1.61462 1 1.10999 1.55633 -1.27351 8 0.19397 1.73373 0.39605 8 0.26486 1.98443 -1.03484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(1,3) 1.0958 estimate D2E/DX2 ! ! R3 R(1,4) 1.0944 estimate D2E/DX2 ! ! R4 R(1,5) 1.5224 estimate D2E/DX2 ! ! R5 R(5,6) 1.0931 estimate D2E/DX2 ! ! R6 R(5,7) 1.5455 estimate D2E/DX2 ! ! R7 R(5,16) 1.4744 estimate D2E/DX2 ! ! R8 R(7,8) 1.1003 estimate D2E/DX2 ! ! R9 R(7,9) 1.5331 estimate D2E/DX2 ! ! R10 R(7,19) 1.4378 estimate D2E/DX2 ! ! R11 R(9,10) 1.0937 estimate D2E/DX2 ! ! R12 R(9,11) 1.0964 estimate D2E/DX2 ! ! R13 R(9,12) 1.5349 estimate D2E/DX2 ! ! R14 R(12,13) 1.098 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.096 estimate D2E/DX2 ! ! R17 R(16,17) 1.3248 estimate D2E/DX2 ! ! R18 R(18,20) 0.977 estimate D2E/DX2 ! ! R19 R(19,20) 1.4544 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.0294 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1069 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1733 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3085 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.5612 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.5804 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.5614 estimate D2E/DX2 ! ! A8 A(1,5,7) 113.7747 estimate D2E/DX2 ! ! A9 A(1,5,16) 105.95 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0721 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.6376 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.4266 estimate D2E/DX2 ! ! A13 A(5,7,8) 105.9051 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.8197 estimate D2E/DX2 ! ! A15 A(5,7,19) 110.8955 estimate D2E/DX2 ! ! A16 A(8,7,9) 108.7217 estimate D2E/DX2 ! ! A17 A(8,7,19) 100.9577 estimate D2E/DX2 ! ! A18 A(9,7,19) 113.1741 estimate D2E/DX2 ! ! A19 A(7,9,10) 110.1497 estimate D2E/DX2 ! ! A20 A(7,9,11) 106.6696 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.2396 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6573 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0643 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.8004 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.6939 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.1064 estimate D2E/DX2 ! ! A27 A(9,12,15) 112.2112 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.4796 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0685 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.0565 estimate D2E/DX2 ! ! A31 A(5,16,17) 113.081 estimate D2E/DX2 ! ! A32 A(7,19,20) 110.158 estimate D2E/DX2 ! ! A33 A(18,20,19) 101.9446 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 178.5407 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -56.1971 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 64.061 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -62.1272 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 63.135 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -176.607 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 57.1817 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -177.5561 estimate D2E/DX2 ! ! D9 D(4,1,5,16) -57.298 estimate D2E/DX2 ! ! D10 D(1,5,7,8) -52.0565 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -172.6295 estimate D2E/DX2 ! ! D12 D(1,5,7,19) 56.6278 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 73.995 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -46.578 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -177.3207 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -170.3358 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 69.0911 estimate D2E/DX2 ! ! D18 D(16,5,7,19) -61.6515 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 143.3932 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 24.9098 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -93.5555 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -54.321 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -169.6998 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 69.4089 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -173.3611 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 71.26 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -49.6313 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 75.3302 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -40.0486 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -160.9399 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 83.9616 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -164.156 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -48.1474 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 56.5127 estimate D2E/DX2 ! ! D35 D(7,9,12,14) 175.8452 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -65.0203 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.7107 estimate D2E/DX2 ! ! D38 D(10,9,12,14) -60.3782 estimate D2E/DX2 ! ! D39 D(10,9,12,15) 58.7563 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -62.5916 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 56.7409 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 175.8754 estimate D2E/DX2 ! ! D43 D(7,19,20,18) -86.109 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 6 0 1.839331 -0.487404 1.485118 2 1 0 2.325709 0.478222 1.317632 3 1 0 1.493872 -0.517386 2.524646 4 1 0 2.572673 -1.287253 1.343355 5 6 0 0.654054 -0.675894 0.548450 6 1 0 0.178863 -1.649717 0.692779 7 6 0 -0.401483 0.448919 0.645080 8 1 0 -0.650886 0.537453 1.713104 9 6 0 -1.695226 0.220213 -0.145034 10 1 0 -1.464451 0.011625 -1.193538 11 1 0 -2.246396 1.167786 -0.127047 12 6 0 -2.568952 -0.900590 0.434902 13 1 0 -2.821286 -0.715170 1.487254 14 1 0 -3.509966 -0.970776 -0.121695 15 1 0 -2.082875 -1.880764 0.369488 16 8 0 1.215499 -0.705743 -0.814537 17 8 0 0.591725 -1.557645 -1.614623 18 1 0 1.109994 1.556327 -1.273505 19 8 0 0.193972 1.733731 0.396052 20 8 0 0.264855 1.984432 -1.034839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094097 0.000000 3 H 1.095837 1.772025 0.000000 4 H 1.094370 1.782850 1.775375 0.000000 5 C 1.522418 2.172108 2.153084 2.164886 0.000000 6 H 2.176218 3.086667 2.523323 2.506981 1.093146 7 C 2.569749 2.809050 2.838817 3.513899 1.545542 8 H 2.702497 3.003336 2.524138 3.722580 2.128732 9 C 3.956161 4.286476 4.223931 4.764737 2.608265 10 H 4.282430 4.570449 4.780839 4.941789 2.827590 11 H 4.693815 4.844248 4.884761 5.604706 3.502579 12 C 4.550454 5.161205 4.584803 5.235561 3.232824 13 H 4.666180 5.286257 4.442509 5.426120 3.600123 14 H 5.606289 6.182747 5.678651 6.264585 4.227897 15 H 4.309267 5.089146 4.392792 4.793203 2.995750 16 O 2.392750 2.679643 3.356056 2.614684 1.474396 17 O 3.508608 3.968573 4.362288 3.570280 2.336719 18 H 3.509810 3.058474 4.344376 4.131989 2.917227 19 O 2.970978 2.640060 3.359789 3.960044 2.457884 20 O 3.865117 3.471298 4.521008 4.656796 3.120195 6 7 8 9 10 6 H 0.000000 7 C 2.177923 0.000000 8 H 2.552109 1.100325 0.000000 9 C 2.776829 1.533088 2.154986 0.000000 10 H 3.003120 2.168327 3.063813 1.093676 0.000000 11 H 3.806878 2.125242 2.515776 1.096361 1.756573 12 C 2.859752 2.561888 2.716753 1.534901 2.168842 13 H 3.241213 2.814215 2.516090 2.192559 3.091258 14 H 3.838201 3.502306 3.716932 2.170779 2.509600 15 H 2.296379 2.886252 3.115071 2.197523 2.531133 16 O 2.058568 2.465432 3.379038 3.126971 2.800070 17 O 2.345855 3.181041 4.123989 3.248171 2.620645 18 H 3.874532 2.681769 3.613673 3.305738 3.003376 19 O 3.396468 1.437819 1.969643 2.480439 2.871030 20 O 4.024810 2.371484 3.237827 2.783189 2.628241 11 12 13 14 15 11 H 0.000000 12 C 2.167489 0.000000 13 H 2.545975 1.097952 0.000000 14 H 2.483966 1.095552 1.768709 0.000000 15 H 3.093048 1.096034 1.775742 1.762364 0.000000 16 O 3.995932 3.990129 4.646931 4.783335 3.696195 17 O 4.206636 3.823892 4.688289 4.404216 3.345831 18 H 3.568008 4.742335 5.313798 5.390450 4.970657 19 O 2.559164 3.817709 4.034801 4.615363 4.271921 20 O 2.792379 4.302784 4.813842 4.880201 4.735368 16 17 18 19 20 16 O 0.000000 17 O 1.324752 0.000000 18 H 2.310572 3.175183 0.000000 19 O 2.908621 3.877393 1.912587 0.000000 20 O 2.861695 3.604068 0.976983 1.454415 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839331 -0.487403 1.485118 2 1 0 2.325709 0.478223 1.317632 3 1 0 1.493872 -0.517386 2.524646 4 1 0 2.572673 -1.287252 1.343355 5 6 0 0.654054 -0.675894 0.548450 6 1 0 0.178864 -1.649717 0.692779 7 6 0 -0.401483 0.448919 0.645080 8 1 0 -0.650886 0.537453 1.713104 9 6 0 -1.695226 0.220212 -0.145034 10 1 0 -1.464451 0.011624 -1.193538 11 1 0 -2.246397 1.167785 -0.127047 12 6 0 -2.568952 -0.900591 0.434902 13 1 0 -2.821286 -0.715171 1.487254 14 1 0 -3.509966 -0.970778 -0.121695 15 1 0 -2.082874 -1.880765 0.369488 16 8 0 1.215499 -0.705743 -0.814537 17 8 0 0.591726 -1.557645 -1.614623 18 1 0 1.109993 1.556327 -1.273505 19 8 0 0.193971 1.733731 0.396052 20 8 0 0.264854 1.984432 -1.034839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5783186 1.3721469 1.1645909 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 510.3227436150 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 = 510.3100187554 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-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) = -497.858077341 A.U. after 20 cycles NFock= 20 Conv=0.32D-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 -- -19.38236 -19.33486 -19.32070 -19.31081 -10.37037 Alpha occ. eigenvalues -- -10.36277 -10.30171 -10.29418 -10.28746 -1.30138 Alpha occ. eigenvalues -- -1.22424 -1.02804 -0.99505 -0.89306 -0.85995 Alpha occ. eigenvalues -- -0.78881 -0.73049 -0.69828 -0.63850 -0.61935 Alpha occ. eigenvalues -- -0.59334 -0.58235 -0.56192 -0.55213 -0.54141 Alpha occ. eigenvalues -- -0.52915 -0.50117 -0.48988 -0.47473 -0.46764 Alpha occ. eigenvalues -- -0.45402 -0.43729 -0.43235 -0.39647 -0.37991 Alpha occ. eigenvalues -- -0.37712 -0.35960 Alpha virt. eigenvalues -- 0.02686 0.03384 0.03968 0.04136 0.05335 Alpha virt. eigenvalues -- 0.05590 0.05715 0.06101 0.06952 0.07891 Alpha virt. eigenvalues -- 0.08148 0.08689 0.10300 0.10589 0.10941 Alpha virt. eigenvalues -- 0.11294 0.11515 0.12196 0.12313 0.12892 Alpha virt. eigenvalues -- 0.13010 0.14054 0.14773 0.14917 0.14992 Alpha virt. eigenvalues -- 0.15349 0.15631 0.16350 0.17060 0.17480 Alpha virt. eigenvalues -- 0.17621 0.18606 0.19357 0.19678 0.20555 Alpha virt. eigenvalues -- 0.21116 0.21171 0.22052 0.22515 0.23097 Alpha virt. eigenvalues -- 0.23644 0.23879 0.24942 0.25388 0.25721 Alpha virt. eigenvalues -- 0.26281 0.26305 0.26732 0.27028 0.27693 Alpha virt. eigenvalues -- 0.28065 0.28283 0.29050 0.29278 0.30471 Alpha virt. eigenvalues -- 0.30688 0.31513 0.31667 0.32164 0.32732 Alpha virt. eigenvalues -- 0.33191 0.33903 0.34213 0.35140 0.35260 Alpha virt. eigenvalues -- 0.36288 0.36415 0.37111 0.37642 0.37965 Alpha virt. eigenvalues -- 0.38248 0.38774 0.39156 0.39391 0.39709 Alpha virt. eigenvalues -- 0.40258 0.41116 0.41280 0.41366 0.42115 Alpha virt. eigenvalues -- 0.42499 0.43420 0.43826 0.44325 0.44656 Alpha virt. eigenvalues -- 0.45283 0.45532 0.45896 0.46572 0.47653 Alpha virt. eigenvalues -- 0.48198 0.48588 0.48868 0.48982 0.50598 Alpha virt. eigenvalues -- 0.50795 0.51305 0.51707 0.52246 0.52798 Alpha virt. eigenvalues -- 0.53065 0.53705 0.54314 0.55061 0.55302 Alpha virt. eigenvalues -- 0.55841 0.55901 0.56859 0.57346 0.58141 Alpha virt. eigenvalues -- 0.58686 0.58917 0.60381 0.60613 0.61028 Alpha virt. eigenvalues -- 0.62195 0.62992 0.63463 0.64986 0.65059 Alpha virt. eigenvalues -- 0.65656 0.66413 0.66743 0.67274 0.68144 Alpha virt. eigenvalues -- 0.69222 0.70080 0.71282 0.72693 0.73632 Alpha virt. eigenvalues -- 0.73764 0.74572 0.75016 0.75692 0.76339 Alpha virt. eigenvalues -- 0.76806 0.77719 0.78160 0.78413 0.78745 Alpha virt. eigenvalues -- 0.79266 0.79949 0.81167 0.82197 0.82309 Alpha virt. eigenvalues -- 0.83070 0.84153 0.84955 0.85368 0.86087 Alpha virt. eigenvalues -- 0.86669 0.87238 0.88132 0.88483 0.88983 Alpha virt. eigenvalues -- 0.89888 0.90807 0.91059 0.91344 0.91997 Alpha virt. eigenvalues -- 0.92742 0.93526 0.93804 0.94227 0.95120 Alpha virt. eigenvalues -- 0.96158 0.96621 0.97701 0.97894 0.98316 Alpha virt. eigenvalues -- 0.99422 1.00000 1.00520 1.00884 1.01600 Alpha virt. eigenvalues -- 1.01867 1.02780 1.03518 1.04024 1.04498 Alpha virt. eigenvalues -- 1.05259 1.06164 1.06620 1.07587 1.08263 Alpha virt. eigenvalues -- 1.09214 1.09588 1.10033 1.10840 1.11492 Alpha virt. eigenvalues -- 1.11743 1.12521 1.13365 1.13999 1.14817 Alpha virt. eigenvalues -- 1.14994 1.16375 1.17190 1.18185 1.18726 Alpha virt. eigenvalues -- 1.19243 1.19638 1.20282 1.21025 1.21970 Alpha virt. eigenvalues -- 1.22581 1.23134 1.23458 1.24966 1.25280 Alpha virt. eigenvalues -- 1.26354 1.28044 1.28137 1.29089 1.29794 Alpha virt. eigenvalues -- 1.29971 1.30983 1.31804 1.32483 1.32987 Alpha virt. eigenvalues -- 1.34935 1.35420 1.37171 1.37888 1.38323 Alpha virt. eigenvalues -- 1.39068 1.40231 1.41028 1.41758 1.42532 Alpha virt. eigenvalues -- 1.42944 1.43876 1.44777 1.45422 1.45941 Alpha virt. eigenvalues -- 1.46936 1.48456 1.49329 1.49664 1.49848 Alpha virt. eigenvalues -- 1.51697 1.52097 1.53038 1.53880 1.54029 Alpha virt. eigenvalues -- 1.54246 1.55486 1.55943 1.56878 1.57430 Alpha virt. eigenvalues -- 1.58004 1.58831 1.59611 1.60460 1.61213 Alpha virt. eigenvalues -- 1.61439 1.62038 1.63003 1.63364 1.64105 Alpha virt. eigenvalues -- 1.64339 1.65421 1.66535 1.68069 1.68171 Alpha virt. eigenvalues -- 1.68779 1.70147 1.70883 1.71595 1.72217 Alpha virt. eigenvalues -- 1.72355 1.72605 1.74005 1.74481 1.76436 Alpha virt. eigenvalues -- 1.77016 1.77991 1.78325 1.80064 1.81322 Alpha virt. eigenvalues -- 1.82025 1.82881 1.83087 1.84045 1.85444 Alpha virt. eigenvalues -- 1.85629 1.86433 1.87289 1.87793 1.89706 Alpha virt. eigenvalues -- 1.90551 1.91488 1.91913 1.92597 1.93590 Alpha virt. eigenvalues -- 1.95262 1.96583 1.98200 1.98731 2.00059 Alpha virt. eigenvalues -- 2.02132 2.02618 2.03259 2.04304 2.05472 Alpha virt. eigenvalues -- 2.07872 2.08235 2.08956 2.09311 2.10002 Alpha virt. eigenvalues -- 2.11910 2.12396 2.12835 2.13902 2.15298 Alpha virt. eigenvalues -- 2.15777 2.16789 2.17776 2.18068 2.19178 Alpha virt. eigenvalues -- 2.20776 2.21157 2.23175 2.23858 2.24648 Alpha virt. eigenvalues -- 2.25763 2.26392 2.28203 2.29294 2.32065 Alpha virt. eigenvalues -- 2.32248 2.32862 2.33805 2.34638 2.35042 Alpha virt. eigenvalues -- 2.35249 2.36912 2.38326 2.39419 2.39906 Alpha virt. eigenvalues -- 2.41197 2.43215 2.46809 2.47699 2.48222 Alpha virt. eigenvalues -- 2.50679 2.52077 2.52861 2.55232 2.55694 Alpha virt. eigenvalues -- 2.57485 2.59261 2.59974 2.63222 2.63881 Alpha virt. eigenvalues -- 2.64719 2.66467 2.67846 2.69330 2.72752 Alpha virt. eigenvalues -- 2.74062 2.75770 2.78305 2.79863 2.80202 Alpha virt. eigenvalues -- 2.83788 2.85083 2.86566 2.88945 2.90100 Alpha virt. eigenvalues -- 2.91465 2.92605 2.93780 2.94903 2.98551 Alpha virt. eigenvalues -- 3.00440 3.04266 3.05397 3.05863 3.08696 Alpha virt. eigenvalues -- 3.09470 3.12413 3.15352 3.18926 3.20375 Alpha virt. eigenvalues -- 3.21596 3.23152 3.23701 3.26105 3.27301 Alpha virt. eigenvalues -- 3.28420 3.30263 3.30913 3.31988 3.33964 Alpha virt. eigenvalues -- 3.36814 3.37516 3.40267 3.40979 3.42215 Alpha virt. eigenvalues -- 3.43286 3.44360 3.46056 3.47306 3.47688 Alpha virt. eigenvalues -- 3.49197 3.50472 3.51140 3.52854 3.53668 Alpha virt. eigenvalues -- 3.56715 3.57680 3.58778 3.59208 3.61276 Alpha virt. eigenvalues -- 3.62408 3.62968 3.65005 3.65688 3.66618 Alpha virt. eigenvalues -- 3.67308 3.69020 3.69818 3.72118 3.72281 Alpha virt. eigenvalues -- 3.73790 3.74016 3.74467 3.75503 3.78559 Alpha virt. eigenvalues -- 3.80971 3.81925 3.82494 3.83551 3.85493 Alpha virt. eigenvalues -- 3.86915 3.89259 3.90410 3.90753 3.93176 Alpha virt. eigenvalues -- 3.94252 3.94701 3.97196 3.97792 3.99192 Alpha virt. eigenvalues -- 3.99997 4.01246 4.02392 4.03183 4.04584 Alpha virt. eigenvalues -- 4.05018 4.06771 4.08240 4.09220 4.09422 Alpha virt. eigenvalues -- 4.09688 4.11771 4.13596 4.15944 4.16307 Alpha virt. eigenvalues -- 4.18576 4.20197 4.21316 4.23546 4.26215 Alpha virt. eigenvalues -- 4.27574 4.27693 4.28608 4.30053 4.32222 Alpha virt. eigenvalues -- 4.34947 4.37598 4.37859 4.39292 4.39827 Alpha virt. eigenvalues -- 4.42109 4.43807 4.45400 4.47214 4.47752 Alpha virt. eigenvalues -- 4.49388 4.51538 4.53149 4.54633 4.55839 Alpha virt. eigenvalues -- 4.58224 4.58419 4.59603 4.62064 4.63291 Alpha virt. eigenvalues -- 4.64827 4.65322 4.66839 4.67706 4.69875 Alpha virt. eigenvalues -- 4.71155 4.71413 4.73718 4.77045 4.77705 Alpha virt. eigenvalues -- 4.80301 4.81952 4.83725 4.85583 4.88065 Alpha virt. eigenvalues -- 4.89728 4.91109 4.92440 4.93014 4.95375 Alpha virt. eigenvalues -- 4.97029 4.98730 4.99244 5.00731 5.02420 Alpha virt. eigenvalues -- 5.05127 5.06315 5.06779 5.07606 5.09434 Alpha virt. eigenvalues -- 5.11301 5.12419 5.13083 5.15630 5.17452 Alpha virt. eigenvalues -- 5.18685 5.20683 5.22075 5.22220 5.25374 Alpha virt. eigenvalues -- 5.26749 5.27306 5.31726 5.32555 5.34926 Alpha virt. eigenvalues -- 5.36440 5.39249 5.40539 5.42088 5.45287 Alpha virt. eigenvalues -- 5.48583 5.49340 5.52204 5.53934 5.55960 Alpha virt. eigenvalues -- 5.57512 5.59254 5.62516 5.63997 5.67433 Alpha virt. eigenvalues -- 5.70288 5.76234 5.77373 5.82182 5.86846 Alpha virt. eigenvalues -- 5.88935 5.89889 5.91457 5.93798 5.97116 Alpha virt. eigenvalues -- 5.97583 6.01202 6.02614 6.05245 6.08472 Alpha virt. eigenvalues -- 6.15149 6.22713 6.23309 6.26002 6.30554 Alpha virt. eigenvalues -- 6.32368 6.34418 6.38475 6.42266 6.44244 Alpha virt. eigenvalues -- 6.48677 6.50731 6.51247 6.52612 6.54529 Alpha virt. eigenvalues -- 6.55686 6.59007 6.59951 6.60979 6.63475 Alpha virt. eigenvalues -- 6.66307 6.70894 6.71495 6.76127 6.76184 Alpha virt. eigenvalues -- 6.78140 6.80202 6.82169 6.88716 6.91069 Alpha virt. eigenvalues -- 6.91971 6.96716 6.97368 6.99851 7.02151 Alpha virt. eigenvalues -- 7.04767 7.06309 7.10733 7.11742 7.14847 Alpha virt. eigenvalues -- 7.16818 7.20462 7.23201 7.25129 7.32638 Alpha virt. eigenvalues -- 7.38729 7.43350 7.47581 7.61709 7.70188 Alpha virt. eigenvalues -- 7.76950 7.84337 7.87021 8.16104 8.30380 Alpha virt. eigenvalues -- 8.34414 13.44304 15.21006 15.27822 15.54981 Alpha virt. eigenvalues -- 17.02619 17.41615 17.50306 17.94707 18.96130 Beta occ. eigenvalues -- -19.37370 -19.32070 -19.31780 -19.31074 -10.37066 Beta occ. eigenvalues -- -10.36250 -10.30164 -10.29416 -10.28747 -1.27312 Beta occ. eigenvalues -- -1.22388 -1.02586 -0.96752 -0.88925 -0.84920 Beta occ. eigenvalues -- -0.78775 -0.72778 -0.69548 -0.62671 -0.60040 Beta occ. eigenvalues -- -0.58849 -0.57527 -0.55580 -0.54142 -0.52832 Beta occ. eigenvalues -- -0.51033 -0.49102 -0.48746 -0.46904 -0.46159 Beta occ. eigenvalues -- -0.45212 -0.43664 -0.42885 -0.38270 -0.36912 Beta occ. eigenvalues -- -0.35973 Beta virt. eigenvalues -- -0.04467 0.02701 0.03390 0.04008 0.04139 Beta virt. eigenvalues -- 0.05352 0.05603 0.05735 0.06130 0.06975 Beta virt. eigenvalues -- 0.07931 0.08194 0.08702 0.10411 0.10643 Beta virt. eigenvalues -- 0.11042 0.11327 0.11594 0.12235 0.12421 Beta virt. eigenvalues -- 0.12920 0.13040 0.14373 0.14811 0.14973 Beta virt. eigenvalues -- 0.15003 0.15377 0.15656 0.16394 0.17108 Beta virt. eigenvalues -- 0.17587 0.17927 0.18763 0.19521 0.19821 Beta virt. eigenvalues -- 0.20741 0.21211 0.21301 0.22114 0.22684 Beta virt. eigenvalues -- 0.23153 0.23692 0.24017 0.25002 0.25459 Beta virt. eigenvalues -- 0.25792 0.26330 0.26466 0.26820 0.27251 Beta virt. eigenvalues -- 0.27698 0.28109 0.28325 0.29095 0.29404 Beta virt. eigenvalues -- 0.30551 0.30820 0.31573 0.31690 0.32241 Beta virt. eigenvalues -- 0.32765 0.33237 0.33909 0.34289 0.35237 Beta virt. eigenvalues -- 0.35287 0.36319 0.36477 0.37142 0.37702 Beta virt. eigenvalues -- 0.38015 0.38279 0.38837 0.39177 0.39420 Beta virt. eigenvalues -- 0.39731 0.40280 0.41136 0.41343 0.41417 Beta virt. eigenvalues -- 0.42125 0.42497 0.43445 0.43839 0.44371 Beta virt. eigenvalues -- 0.44692 0.45346 0.45552 0.45912 0.46592 Beta virt. eigenvalues -- 0.47711 0.48209 0.48627 0.48912 0.49020 Beta virt. eigenvalues -- 0.50642 0.50847 0.51339 0.51815 0.52256 Beta virt. eigenvalues -- 0.52824 0.53075 0.53736 0.54340 0.55125 Beta virt. eigenvalues -- 0.55318 0.55856 0.55916 0.56909 0.57393 Beta virt. eigenvalues -- 0.58179 0.58748 0.58975 0.60465 0.60706 Beta virt. eigenvalues -- 0.61074 0.62207 0.63055 0.63568 0.65042 Beta virt. eigenvalues -- 0.65107 0.65699 0.66436 0.66765 0.67332 Beta virt. eigenvalues -- 0.68180 0.69334 0.70123 0.71344 0.72782 Beta virt. eigenvalues -- 0.73745 0.73819 0.74620 0.75116 0.75769 Beta virt. eigenvalues -- 0.76474 0.76873 0.77767 0.78286 0.78486 Beta virt. eigenvalues -- 0.78849 0.79373 0.80189 0.81227 0.82267 Beta virt. eigenvalues -- 0.82367 0.83173 0.84194 0.84996 0.85411 Beta virt. eigenvalues -- 0.86399 0.86732 0.87317 0.88213 0.88608 Beta virt. eigenvalues -- 0.89008 0.89988 0.90833 0.91120 0.91424 Beta virt. eigenvalues -- 0.92099 0.92817 0.93601 0.93890 0.94313 Beta virt. eigenvalues -- 0.95239 0.96247 0.96781 0.97767 0.97987 Beta virt. eigenvalues -- 0.98403 0.99442 1.00055 1.00566 1.00907 Beta virt. eigenvalues -- 1.01711 1.01961 1.02930 1.03567 1.04284 Beta virt. eigenvalues -- 1.04547 1.05306 1.06279 1.06660 1.07657 Beta virt. eigenvalues -- 1.08292 1.09257 1.09596 1.10078 1.10955 Beta virt. eigenvalues -- 1.11558 1.11805 1.12575 1.13415 1.14056 Beta virt. eigenvalues -- 1.14874 1.15090 1.16399 1.17325 1.18224 Beta virt. eigenvalues -- 1.18797 1.19288 1.19661 1.20349 1.21058 Beta virt. eigenvalues -- 1.22037 1.22624 1.23209 1.23568 1.25028 Beta virt. eigenvalues -- 1.25333 1.26405 1.28066 1.28187 1.29155 Beta virt. eigenvalues -- 1.29861 1.30016 1.31028 1.31892 1.32519 Beta virt. eigenvalues -- 1.33043 1.35034 1.35458 1.37234 1.37992 Beta virt. eigenvalues -- 1.38537 1.39194 1.40336 1.41085 1.41802 Beta virt. eigenvalues -- 1.42623 1.43046 1.43956 1.44827 1.45516 Beta virt. eigenvalues -- 1.46142 1.46989 1.48519 1.49510 1.49795 Beta virt. eigenvalues -- 1.49963 1.51791 1.52167 1.53158 1.53911 Beta virt. eigenvalues -- 1.54106 1.54331 1.55532 1.56058 1.56919 Beta virt. eigenvalues -- 1.57467 1.58047 1.58875 1.59665 1.60502 Beta virt. eigenvalues -- 1.61279 1.61503 1.62096 1.63055 1.63461 Beta virt. eigenvalues -- 1.64168 1.64377 1.65503 1.66598 1.68161 Beta virt. eigenvalues -- 1.68243 1.68849 1.70229 1.70911 1.71615 Beta virt. eigenvalues -- 1.72297 1.72434 1.72690 1.74086 1.74558 Beta virt. eigenvalues -- 1.76575 1.77095 1.78027 1.78449 1.80186 Beta virt. eigenvalues -- 1.81400 1.82101 1.82989 1.83162 1.84101 Beta virt. eigenvalues -- 1.85521 1.85674 1.86515 1.87400 1.87931 Beta virt. eigenvalues -- 1.89862 1.90647 1.91564 1.91979 1.92674 Beta virt. eigenvalues -- 1.93688 1.95522 1.96704 1.98280 1.98800 Beta virt. eigenvalues -- 2.00249 2.02263 2.02998 2.03503 2.04544 Beta virt. eigenvalues -- 2.05665 2.08013 2.08434 2.09180 2.09584 Beta virt. eigenvalues -- 2.10218 2.12038 2.12600 2.13410 2.14387 Beta virt. eigenvalues -- 2.15724 2.16166 2.16948 2.17972 2.18640 Beta virt. eigenvalues -- 2.19297 2.21011 2.21478 2.23464 2.24194 Beta virt. eigenvalues -- 2.25247 2.26119 2.26623 2.28368 2.29675 Beta virt. eigenvalues -- 2.32225 2.32490 2.33369 2.34051 2.34943 Beta virt. eigenvalues -- 2.35194 2.35726 2.37093 2.38508 2.39755 Beta virt. eigenvalues -- 2.40092 2.41432 2.43551 2.47157 2.48110 Beta virt. eigenvalues -- 2.48410 2.50932 2.52276 2.53212 2.55452 Beta virt. eigenvalues -- 2.56144 2.57758 2.59445 2.60229 2.63476 Beta virt. eigenvalues -- 2.64128 2.64976 2.66599 2.68154 2.69467 Beta virt. eigenvalues -- 2.73010 2.74195 2.75947 2.78710 2.80092 Beta virt. eigenvalues -- 2.80335 2.84002 2.85400 2.86824 2.89204 Beta virt. eigenvalues -- 2.90333 2.91629 2.92906 2.93957 2.95142 Beta virt. eigenvalues -- 2.98860 3.00556 3.04441 3.05681 3.05945 Beta virt. eigenvalues -- 3.08973 3.09885 3.12511 3.15427 3.19074 Beta virt. eigenvalues -- 3.20412 3.21673 3.23200 3.23816 3.26453 Beta virt. eigenvalues -- 3.27998 3.28821 3.30667 3.31160 3.32452 Beta virt. eigenvalues -- 3.34091 3.36934 3.37929 3.40369 3.41077 Beta virt. eigenvalues -- 3.42297 3.43362 3.44474 3.46106 3.47398 Beta virt. eigenvalues -- 3.47723 3.49386 3.50510 3.51200 3.52891 Beta virt. eigenvalues -- 3.53708 3.56787 3.57752 3.58850 3.59289 Beta virt. eigenvalues -- 3.61327 3.62469 3.63069 3.65050 3.65727 Beta virt. eigenvalues -- 3.66657 3.67388 3.69182 3.69874 3.72185 Beta virt. eigenvalues -- 3.72350 3.73834 3.74029 3.74529 3.75546 Beta virt. eigenvalues -- 3.78591 3.81061 3.81956 3.82574 3.83614 Beta virt. eigenvalues -- 3.85564 3.86953 3.89326 3.90476 3.90806 Beta virt. eigenvalues -- 3.93204 3.94322 3.94757 3.97278 3.97875 Beta virt. eigenvalues -- 3.99333 4.00076 4.01307 4.02469 4.03225 Beta virt. eigenvalues -- 4.04612 4.05047 4.06819 4.08343 4.09301 Beta virt. eigenvalues -- 4.09508 4.09805 4.11829 4.13694 4.16034 Beta virt. eigenvalues -- 4.16402 4.18759 4.20273 4.21639 4.23582 Beta virt. eigenvalues -- 4.26290 4.27771 4.27854 4.28702 4.30139 Beta virt. eigenvalues -- 4.32257 4.35021 4.37803 4.37965 4.39458 Beta virt. eigenvalues -- 4.40272 4.42278 4.43860 4.45449 4.47768 Beta virt. eigenvalues -- 4.48649 4.50373 4.51619 4.53719 4.54986 Beta virt. eigenvalues -- 4.56221 4.58367 4.58737 4.59641 4.62185 Beta virt. eigenvalues -- 4.63616 4.64868 4.65486 4.67008 4.67866 Beta virt. eigenvalues -- 4.70257 4.71230 4.72130 4.73813 4.77293 Beta virt. eigenvalues -- 4.77860 4.80497 4.82082 4.83860 4.85904 Beta virt. eigenvalues -- 4.88735 4.89752 4.91189 4.92579 4.93081 Beta virt. eigenvalues -- 4.95487 4.97079 4.98813 4.99329 5.00768 Beta virt. eigenvalues -- 5.02517 5.05401 5.06364 5.06904 5.07700 Beta virt. eigenvalues -- 5.09493 5.11418 5.12448 5.13147 5.15705 Beta virt. eigenvalues -- 5.17497 5.18715 5.20777 5.22130 5.22251 Beta virt. eigenvalues -- 5.25418 5.26791 5.27636 5.31758 5.32618 Beta virt. eigenvalues -- 5.34979 5.36463 5.39305 5.40583 5.42150 Beta virt. eigenvalues -- 5.45328 5.48617 5.49398 5.52243 5.53998 Beta virt. eigenvalues -- 5.55994 5.57647 5.59311 5.62632 5.64086 Beta virt. eigenvalues -- 5.67511 5.70481 5.76300 5.78009 5.82346 Beta virt. eigenvalues -- 5.87516 5.89216 5.90094 5.91590 5.94246 Beta virt. eigenvalues -- 5.97311 5.98872 6.01323 6.02905 6.05851 Beta virt. eigenvalues -- 6.09059 6.15235 6.24479 6.25231 6.28400 Beta virt. eigenvalues -- 6.32074 6.34608 6.36283 6.39665 6.42568 Beta virt. eigenvalues -- 6.44642 6.49000 6.50956 6.52037 6.53945 Beta virt. eigenvalues -- 6.55377 6.56656 6.59382 6.60350 6.62066 Beta virt. eigenvalues -- 6.64788 6.67008 6.71662 6.73049 6.76409 Beta virt. eigenvalues -- 6.77262 6.78407 6.84999 6.86446 6.89559 Beta virt. eigenvalues -- 6.92004 6.92925 6.97292 6.98191 7.00827 Beta virt. eigenvalues -- 7.02827 7.05818 7.07833 7.11435 7.15046 Beta virt. eigenvalues -- 7.15737 7.18499 7.21853 7.23592 7.27575 Beta virt. eigenvalues -- 7.33593 7.39749 7.44036 7.49688 7.61832 Beta virt. eigenvalues -- 7.70229 7.77324 7.85126 7.88060 8.16133 Beta virt. eigenvalues -- 8.31308 8.34505 13.47219 15.21538 15.28196 Beta virt. eigenvalues -- 15.55419 17.02623 17.41644 17.50298 17.94722 Beta virt. eigenvalues -- 18.96146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.660068 0.409206 0.412072 0.478773 -0.386882 -0.323048 2 H 0.409206 0.382974 -0.009968 0.000900 -0.029132 -0.013486 3 H 0.412072 -0.009968 0.367607 -0.013260 -0.014649 -0.003750 4 H 0.478773 0.000900 -0.013260 0.408097 -0.058859 -0.051899 5 C -0.386882 -0.029132 -0.014649 -0.058859 6.118638 0.183169 6 H -0.323048 -0.013486 -0.003750 -0.051899 0.183169 0.853907 7 C 0.022280 -0.035141 0.013525 -0.010575 -0.233279 0.030802 8 H -0.122065 -0.009791 -0.024609 -0.001786 -0.006456 0.051108 9 C -0.004079 -0.002573 0.008301 -0.004219 0.060530 -0.002850 10 H -0.004057 0.000291 -0.000131 -0.001368 -0.080687 0.011749 11 H 0.007778 -0.000141 0.001242 0.000249 0.000721 -0.013894 12 C -0.000430 -0.002601 0.002090 0.000534 -0.031601 -0.018101 13 H 0.003258 -0.000113 0.000235 0.000157 -0.000736 -0.008469 14 H -0.001254 -0.000135 0.000033 0.000001 -0.001314 0.004167 15 H 0.005832 -0.000406 0.001128 0.000118 0.023600 -0.029794 16 O 0.095936 0.008612 -0.005525 0.026512 -0.084943 -0.167083 17 O 0.000557 -0.001780 0.000431 -0.002976 -0.016202 -0.072493 18 H -0.002606 0.002341 0.000153 -0.000308 -0.015929 0.005798 19 O 0.052492 0.017466 -0.007474 0.007876 0.072312 -0.006166 20 O 0.001339 -0.000172 0.001576 -0.000755 0.005914 -0.004611 7 8 9 10 11 12 1 C 0.022280 -0.122065 -0.004079 -0.004057 0.007778 -0.000430 2 H -0.035141 -0.009791 -0.002573 0.000291 -0.000141 -0.002601 3 H 0.013525 -0.024609 0.008301 -0.000131 0.001242 0.002090 4 H -0.010575 -0.001786 -0.004219 -0.001368 0.000249 0.000534 5 C -0.233279 -0.006456 0.060530 -0.080687 0.000721 -0.031601 6 H 0.030802 0.051108 -0.002850 0.011749 -0.013894 -0.018101 7 C 6.028351 0.169556 -0.143343 0.014398 -0.095769 0.061424 8 H 0.169556 0.710958 -0.140318 0.003629 -0.071869 0.020735 9 C -0.143343 -0.140318 5.843805 0.372210 0.466705 -0.050703 10 H 0.014398 0.003629 0.372210 0.574645 -0.071401 -0.023276 11 H -0.095769 -0.071869 0.466705 -0.071401 0.608888 -0.084956 12 C 0.061424 0.020735 -0.050703 -0.023276 -0.084956 6.002618 13 H -0.004880 -0.013467 0.000973 0.010244 -0.001129 0.392196 14 H 0.031354 0.009597 -0.049342 -0.019375 -0.025730 0.478044 15 H -0.074246 -0.016354 0.038149 -0.023266 0.028347 0.313904 16 O 0.050873 0.022030 0.018563 0.002970 -0.000284 0.010901 17 O 0.018382 -0.011703 0.003643 -0.025164 0.011552 -0.006188 18 H 0.032648 0.000215 -0.018986 -0.010753 0.003020 0.002667 19 O -0.317092 -0.008148 -0.021935 0.005239 -0.003099 0.005818 20 O -0.131327 -0.005903 0.074014 -0.016609 -0.022546 0.003568 13 14 15 16 17 18 1 C 0.003258 -0.001254 0.005832 0.095936 0.000557 -0.002606 2 H -0.000113 -0.000135 -0.000406 0.008612 -0.001780 0.002341 3 H 0.000235 0.000033 0.001128 -0.005525 0.000431 0.000153 4 H 0.000157 0.000001 0.000118 0.026512 -0.002976 -0.000308 5 C -0.000736 -0.001314 0.023600 -0.084943 -0.016202 -0.015929 6 H -0.008469 0.004167 -0.029794 -0.167083 -0.072493 0.005798 7 C -0.004880 0.031354 -0.074246 0.050873 0.018382 0.032648 8 H -0.013467 0.009597 -0.016354 0.022030 -0.011703 0.000215 9 C 0.000973 -0.049342 0.038149 0.018563 0.003643 -0.018986 10 H 0.010244 -0.019375 -0.023266 0.002970 -0.025164 -0.010753 11 H -0.001129 -0.025730 0.028347 -0.000284 0.011552 0.003020 12 C 0.392196 0.478044 0.313904 0.010901 -0.006188 0.002667 13 H 0.361831 -0.006440 0.010916 0.000413 0.000997 -0.000209 14 H -0.006440 0.387593 -0.029493 0.001562 -0.003797 0.000251 15 H 0.010916 -0.029493 0.410714 -0.004235 0.028002 0.000348 16 O 0.000413 0.001562 -0.004235 8.547668 -0.253855 0.006172 17 O 0.000997 -0.003797 0.028002 -0.253855 8.709397 0.003843 18 H -0.000209 0.000251 0.000348 0.006172 0.003843 0.553498 19 O 0.002885 -0.004179 0.006032 -0.034291 0.007406 0.052272 20 O -0.000655 0.001989 -0.000894 0.014392 -0.004734 0.170882 19 20 1 C 0.052492 0.001339 2 H 0.017466 -0.000172 3 H -0.007474 0.001576 4 H 0.007876 -0.000755 5 C 0.072312 0.005914 6 H -0.006166 -0.004611 7 C -0.317092 -0.131327 8 H -0.008148 -0.005903 9 C -0.021935 0.074014 10 H 0.005239 -0.016609 11 H -0.003099 -0.022546 12 C 0.005818 0.003568 13 H 0.002885 -0.000655 14 H -0.004179 0.001989 15 H 0.006032 -0.000894 16 O -0.034291 0.014392 17 O 0.007406 -0.004734 18 H 0.052272 0.170882 19 O 8.905056 -0.176624 20 O -0.176624 8.475849 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.055993 -0.012014 -0.003366 0.027568 -0.063752 -0.017583 2 H -0.012014 -0.000917 0.002536 -0.004245 0.012732 0.001779 3 H -0.003366 0.002536 0.000450 -0.003671 0.006076 0.001281 4 H 0.027568 -0.004245 -0.003671 0.018063 -0.039960 -0.007102 5 C -0.063752 0.012732 0.006076 -0.039960 0.068086 0.013135 6 H -0.017583 0.001779 0.001281 -0.007102 0.013135 0.022412 7 C 0.010424 0.001044 -0.002540 0.002471 -0.017391 -0.004392 8 H -0.000475 0.000536 -0.000261 -0.000022 0.003214 -0.001831 9 C -0.006484 0.000366 0.000359 -0.001601 0.012926 0.009168 10 H -0.002578 -0.000022 0.000024 -0.000323 0.009435 0.002520 11 H 0.001930 0.000153 -0.000058 0.000089 -0.002605 -0.000530 12 C 0.003509 -0.000089 -0.000304 0.000807 -0.004844 -0.002127 13 H 0.000184 -0.000015 -0.000038 0.000085 0.000444 0.000263 14 H -0.000103 -0.000017 -0.000034 0.000035 0.000490 0.000176 15 H 0.002074 0.000071 0.000005 0.000120 -0.003817 -0.002890 16 O 0.008436 -0.002551 -0.000771 0.013556 -0.018219 -0.005811 17 O -0.004537 0.000009 0.000300 -0.003081 0.011128 -0.001711 18 H 0.000234 0.000242 -0.000005 -0.000097 0.001020 -0.000069 19 O 0.002280 -0.000393 0.000207 0.000374 -0.003492 -0.001678 20 O -0.000744 -0.000125 0.000181 -0.000131 -0.001025 0.000241 7 8 9 10 11 12 1 C 0.010424 -0.000475 -0.006484 -0.002578 0.001930 0.003509 2 H 0.001044 0.000536 0.000366 -0.000022 0.000153 -0.000089 3 H -0.002540 -0.000261 0.000359 0.000024 -0.000058 -0.000304 4 H 0.002471 -0.000022 -0.001601 -0.000323 0.000089 0.000807 5 C -0.017391 0.003214 0.012926 0.009435 -0.002605 -0.004844 6 H -0.004392 -0.001831 0.009168 0.002520 -0.000530 -0.002127 7 C 0.045156 0.004581 -0.027352 -0.013419 0.008342 0.004127 8 H 0.004581 -0.003995 0.001997 -0.000411 0.000385 -0.001436 9 C -0.027352 0.001997 0.027116 0.009139 -0.014525 -0.004239 10 H -0.013419 -0.000411 0.009139 0.005425 -0.007912 -0.001510 11 H 0.008342 0.000385 -0.014525 -0.007912 0.013148 0.002352 12 C 0.004127 -0.001436 -0.004239 -0.001510 0.002352 0.001810 13 H -0.000545 0.000274 0.000719 0.000524 -0.000948 -0.000327 14 H -0.000438 -0.000101 0.000921 0.000548 -0.000958 -0.000822 15 H 0.004621 0.000463 -0.004603 -0.002768 0.002907 0.001019 16 O -0.018866 -0.000628 0.009181 0.006580 -0.004433 -0.001765 17 O 0.014588 0.000527 -0.008461 -0.009273 0.002325 0.001903 18 H -0.000008 -0.000040 -0.000256 -0.000243 -0.000152 -0.000071 19 O 0.002786 -0.000513 -0.002108 -0.001939 0.002638 0.001039 20 O -0.000507 -0.000333 0.001509 0.000683 -0.000401 -0.000177 13 14 15 16 17 18 1 C 0.000184 -0.000103 0.002074 0.008436 -0.004537 0.000234 2 H -0.000015 -0.000017 0.000071 -0.002551 0.000009 0.000242 3 H -0.000038 -0.000034 0.000005 -0.000771 0.000300 -0.000005 4 H 0.000085 0.000035 0.000120 0.013556 -0.003081 -0.000097 5 C 0.000444 0.000490 -0.003817 -0.018219 0.011128 0.001020 6 H 0.000263 0.000176 -0.002890 -0.005811 -0.001711 -0.000069 7 C -0.000545 -0.000438 0.004621 -0.018866 0.014588 -0.000008 8 H 0.000274 -0.000101 0.000463 -0.000628 0.000527 -0.000040 9 C 0.000719 0.000921 -0.004603 0.009181 -0.008461 -0.000256 10 H 0.000524 0.000548 -0.002768 0.006580 -0.009273 -0.000243 11 H -0.000948 -0.000958 0.002907 -0.004433 0.002325 -0.000152 12 C -0.000327 -0.000822 0.001019 -0.001765 0.001903 -0.000071 13 H -0.000308 0.000901 -0.001516 0.000023 -0.000122 -0.000002 14 H 0.000901 0.001072 -0.001753 0.000131 -0.000011 0.000003 15 H -0.001516 -0.001753 0.006367 -0.001634 0.001870 -0.000012 16 O 0.000023 0.000131 -0.001634 0.454011 -0.159785 0.000606 17 O -0.000122 -0.000011 0.001870 -0.159785 0.867082 -0.000486 18 H -0.000002 0.000003 -0.000012 0.000606 -0.000486 -0.000908 19 O 0.000043 0.000016 0.000273 -0.002851 0.002617 0.000147 20 O -0.000028 -0.000030 -0.000029 0.000470 0.000347 -0.000291 19 20 1 C 0.002280 -0.000744 2 H -0.000393 -0.000125 3 H 0.000207 0.000181 4 H 0.000374 -0.000131 5 C -0.003492 -0.001025 6 H -0.001678 0.000241 7 C 0.002786 -0.000507 8 H -0.000513 -0.000333 9 C -0.002108 0.001509 10 H -0.001939 0.000683 11 H 0.002638 -0.000401 12 C 0.001039 -0.000177 13 H 0.000043 -0.000028 14 H 0.000016 -0.000030 15 H 0.000273 -0.000029 16 O -0.002851 0.000470 17 O 0.002617 0.000347 18 H 0.000147 -0.000291 19 O 0.002283 -0.001340 20 O -0.001340 0.004730 Mulliken charges and spin densities: 1 2 1 C -1.305170 0.000997 2 H 0.283650 -0.000921 3 H 0.270971 0.000370 4 H 0.222788 0.002933 5 C 0.495786 -0.016418 6 H 0.574944 0.005250 7 C 0.572059 0.012682 8 H 0.444641 0.001933 9 C -0.448544 0.003774 10 H 0.280710 -0.005521 11 H 0.262317 0.001748 12 C -1.076643 -0.001146 13 H 0.251992 -0.000389 14 H 0.226467 0.000027 15 H 0.311597 0.000769 16 O -0.256389 0.275681 17 O -0.385319 0.715229 18 H 0.214681 -0.000388 19 O -0.555846 0.000389 20 O -0.384693 0.003000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.527761 0.003379 5 C 1.070730 -0.011167 7 C 1.016700 0.014614 9 C 0.094483 0.000000 12 C -0.286587 -0.000739 16 O -0.256389 0.275681 17 O -0.385319 0.715229 19 O -0.555846 0.000389 20 O -0.170011 0.002612 Electronic spatial extent (au): = 1270.2331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0248 Y= -1.4018 Z= 2.5337 Tot= 2.8957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6292 YY= -61.8693 ZZ= -54.8196 XY= 0.9329 XZ= 0.7088 YZ= -3.2901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1436 YY= -6.0966 ZZ= 0.9531 XY= 0.9329 XZ= 0.7088 YZ= -3.2901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1453 YYY= -9.2042 ZZZ= -3.2102 XYY= 4.5189 XXY= 5.1958 XXZ= -3.9574 XZZ= 3.4121 YZZ= 6.0970 YYZ= 1.1748 XYZ= -6.3244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.0397 YYYY= -527.0293 ZZZZ= -369.1348 XXXY= -4.1008 XXXZ= 0.0562 YYYX= -7.4310 YYYZ= 3.8063 ZZZX= -7.2786 ZZZY= -3.8790 XXYY= -197.4926 XXZZ= -182.9912 YYZZ= -154.0857 XXYZ= -3.1815 YYXZ= -2.8604 ZZXY= 5.2432 N-N= 5.103100187554D+02 E-N=-2.187203041701D+03 KE= 4.946808587461D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00273 3.07120 1.09588 1.02444 2 H(1) -0.00012 -0.53952 -0.19252 -0.17997 3 H(1) 0.00015 0.68161 0.24321 0.22736 4 H(1) -0.00010 -0.42898 -0.15307 -0.14309 5 C(13) -0.00975 -10.96646 -3.91310 -3.65802 6 H(1) 0.00122 5.45724 1.94728 1.82034 7 C(13) 0.00708 7.95794 2.83959 2.65448 8 H(1) 0.00082 3.66738 1.30861 1.22331 9 C(13) 0.00062 0.70091 0.25010 0.23380 10 H(1) 0.00051 2.26630 0.80867 0.75596 11 H(1) 0.00078 3.48696 1.24423 1.16312 12 C(13) -0.00015 -0.17301 -0.06174 -0.05771 13 H(1) 0.00000 -0.00842 -0.00300 -0.00281 14 H(1) -0.00001 -0.05884 -0.02100 -0.01963 15 H(1) 0.00000 0.00875 0.00312 0.00292 16 O(17) 0.04168 -25.26690 -9.01586 -8.42813 17 O(17) 0.03754 -22.75471 -8.11945 -7.59016 18 H(1) -0.00012 -0.53141 -0.18962 -0.17726 19 O(17) 0.00148 -0.89946 -0.32095 -0.30003 20 O(17) -0.00030 0.17990 0.06419 0.06001 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004668 -0.005611 0.010279 2 Atom -0.001858 -0.001064 0.002922 3 Atom -0.002201 -0.002314 0.004514 4 Atom -0.000615 -0.004603 0.005218 5 Atom -0.002398 -0.009590 0.011988 6 Atom -0.006214 -0.009134 0.015347 7 Atom 0.002128 0.005349 -0.007477 8 Atom -0.001878 -0.001770 0.003648 9 Atom 0.003635 -0.002126 -0.001508 10 Atom 0.008051 -0.001863 -0.006188 11 Atom 0.001430 0.000230 -0.001659 12 Atom 0.003002 -0.002378 -0.000624 13 Atom 0.001186 -0.001337 0.000151 14 Atom 0.002699 -0.001522 -0.001177 15 Atom 0.003355 -0.002990 -0.000365 16 Atom 0.207888 0.377184 -0.585072 17 Atom 0.496407 0.736496 -1.232903 18 Atom -0.005924 0.012974 -0.007050 19 Atom 0.000886 0.000570 -0.001455 20 Atom -0.006176 0.015042 -0.008866 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002239 0.006814 0.005361 2 Atom 0.002363 0.003846 0.004221 3 Atom 0.000212 0.000795 0.000908 4 Atom -0.000876 0.006431 -0.000898 5 Atom -0.003786 -0.005100 0.005098 6 Atom 0.002144 -0.008348 -0.004441 7 Atom -0.019354 -0.009503 0.010914 8 Atom -0.001540 -0.002586 0.002378 9 Atom -0.005498 -0.005843 0.004215 10 Atom -0.009618 -0.002126 0.002416 11 Atom -0.002785 -0.001232 0.000964 12 Atom -0.000389 -0.002945 0.000405 13 Atom -0.000246 -0.002010 0.000259 14 Atom -0.000244 -0.001345 0.000141 15 Atom 0.001486 -0.004381 -0.000824 16 Atom -1.120849 0.392810 -0.469604 17 Atom -2.139390 0.761110 -0.830741 18 Atom 0.001007 -0.000013 -0.001637 19 Atom -0.003465 0.000886 0.002226 20 Atom -0.011080 -0.002475 0.006258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 -0.998 -0.356 -0.333 0.7560 -0.6477 -0.0948 1 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.5538 0.7101 -0.4349 Bcc 0.0146 1.958 0.699 0.653 0.3490 0.2763 0.8955 Baa -0.0040 -2.133 -0.761 -0.711 0.8838 -0.0415 -0.4660 2 H(1) Bbb -0.0037 -1.988 -0.710 -0.663 -0.1929 0.8751 -0.4439 Bcc 0.0077 4.121 1.470 1.375 0.4262 0.4822 0.7654 Baa -0.0025 -1.329 -0.474 -0.443 -0.4773 0.8767 -0.0595 3 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.8709 0.4630 -0.1647 Bcc 0.0047 2.523 0.900 0.842 0.1169 0.1304 0.9845 Baa -0.0050 -2.660 -0.949 -0.887 0.6539 0.6690 -0.3533 4 H(1) Bbb -0.0045 -2.393 -0.854 -0.798 -0.5289 0.7382 0.4188 Bcc 0.0095 5.053 1.803 1.685 0.5410 -0.0871 0.8365 Baa -0.0116 -1.554 -0.555 -0.519 0.3122 0.9403 -0.1358 5 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.8948 -0.2430 0.3745 Bcc 0.0151 2.025 0.722 0.675 -0.3192 0.2385 0.9172 Baa -0.0103 -5.478 -1.955 -1.827 -0.4630 0.8863 0.0028 6 H(1) Bbb -0.0088 -4.687 -1.672 -1.563 0.8257 0.4302 0.3648 Bcc 0.0191 10.165 3.627 3.391 -0.3222 -0.1712 0.9311 Baa -0.0157 -2.112 -0.754 -0.704 0.6935 0.7074 -0.1369 7 C(13) Bbb -0.0132 -1.768 -0.631 -0.590 0.3552 -0.1704 0.9191 Bcc 0.0289 3.880 1.384 1.294 -0.6268 0.6860 0.3695 Baa -0.0034 -1.803 -0.643 -0.601 0.7692 0.6353 0.0681 8 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.5243 0.6886 -0.5010 Bcc 0.0057 3.045 1.086 1.016 -0.3652 0.3496 0.8628 Baa -0.0060 -0.811 -0.289 -0.271 0.0239 0.7476 -0.6638 9 C(13) Bbb -0.0050 -0.674 -0.241 -0.225 0.6792 0.4750 0.5595 Bcc 0.0111 1.485 0.530 0.495 0.7335 -0.4642 -0.4964 Baa -0.0083 -4.416 -1.576 -1.473 0.3913 0.7742 -0.4974 10 H(1) Bbb -0.0061 -3.253 -1.161 -1.085 0.3734 0.3604 0.8548 Bcc 0.0144 7.669 2.737 2.558 0.8411 -0.5202 -0.1481 Baa -0.0021 -1.116 -0.398 -0.372 0.3879 0.0845 0.9178 11 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 0.5337 0.7913 -0.2984 Bcc 0.0041 2.189 0.781 0.730 0.7515 -0.6055 -0.2619 Baa -0.0025 -0.339 -0.121 -0.113 -0.2092 0.8384 -0.5033 12 C(13) Bbb -0.0022 -0.290 -0.104 -0.097 0.4472 0.5397 0.7132 Bcc 0.0047 0.629 0.224 0.210 0.8696 -0.0759 -0.4879 Baa -0.0014 -0.771 -0.275 -0.257 0.4635 -0.5719 0.6768 13 H(1) Bbb -0.0013 -0.710 -0.253 -0.237 0.4076 0.8158 0.4102 Bcc 0.0028 1.480 0.528 0.494 0.7868 -0.0857 -0.6113 Baa -0.0016 -0.873 -0.312 -0.291 0.2235 -0.5313 0.8172 14 H(1) Bbb -0.0015 -0.800 -0.286 -0.267 0.2070 0.8451 0.4929 Bcc 0.0031 1.674 0.597 0.558 0.9525 -0.0590 -0.2989 Baa -0.0034 -1.819 -0.649 -0.607 -0.4778 0.7286 -0.4907 15 H(1) Bbb -0.0031 -1.678 -0.599 -0.560 0.3088 0.6622 0.6827 Bcc 0.0066 3.498 1.248 1.167 0.8224 0.1747 -0.5414 Baa -0.8422 60.940 21.745 20.327 0.6320 0.7049 0.3220 16 O(17) Bbb -0.7464 54.010 19.272 18.016 -0.4189 -0.0387 0.9072 Bcc 1.5886 -114.950 -41.017 -38.343 -0.6520 0.7082 -0.2708 Baa -1.5447 111.776 39.884 37.284 0.3668 0.6022 0.7091 17 O(17) Bbb -1.5104 109.295 38.999 36.457 -0.6519 -0.3775 0.6577 Bcc 3.0552 -221.070 -78.883 -73.741 -0.6638 0.7035 -0.2541 Baa -0.0072 -3.835 -1.368 -1.279 -0.0568 0.0836 0.9949 18 H(1) Bbb -0.0060 -3.187 -1.137 -1.063 0.9970 -0.0477 0.0609 Bcc 0.0132 7.022 2.505 2.342 0.0526 0.9954 -0.0807 Baa -0.0044 0.322 0.115 0.107 0.5014 0.6161 -0.6074 19 O(17) Bbb 0.0001 -0.007 -0.002 -0.002 0.5428 0.3227 0.7754 Bcc 0.0044 -0.315 -0.112 -0.105 -0.6737 0.7185 0.1726 Baa -0.0110 0.793 0.283 0.265 0.8573 0.4325 -0.2792 20 O(17) Bbb -0.0103 0.746 0.266 0.249 0.3449 -0.0801 0.9352 Bcc 0.0213 -1.539 -0.549 -0.513 -0.3821 0.8981 0.2178 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134804 -0.000037956 -0.000165488 2 1 -0.002109501 -0.002983664 0.000043338 3 1 0.000693511 0.000173658 -0.004052387 4 1 -0.003020564 0.002796124 0.000162254 5 6 0.001250922 0.000697972 -0.005456210 6 1 0.000987723 0.002880155 -0.000011350 7 6 0.002823719 0.003935746 -0.000655669 8 1 0.000563981 -0.001007847 -0.003233134 9 6 0.000754746 -0.000209826 0.000992287 10 1 -0.000158527 0.000430121 0.003464791 11 1 0.002118060 -0.003452224 0.000131245 12 6 0.000408742 0.000643215 -0.000118200 13 1 0.001428026 -0.000299122 -0.003906306 14 1 0.003797683 0.000476998 0.001921126 15 1 -0.001059385 0.003616463 -0.000029738 16 8 -0.011614388 -0.012510375 -0.005091164 17 8 0.008694888 0.013533560 0.013969601 18 1 -0.010396455 0.004656703 0.003315067 19 8 -0.002879952 -0.005179602 -0.014570243 20 8 0.008851574 -0.008160096 0.013290181 ------------------------------------------------------------------- Cartesian Forces: Max 0.014570243 RMS 0.005302639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021234155 RMS 0.003929261 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 --- 0.00230 0.00304 0.00328 0.00469 0.00575 Eigenvalues --- 0.00708 0.01192 0.03325 0.03428 0.03915 Eigenvalues --- 0.04586 0.04798 0.04879 0.05288 0.05546 Eigenvalues --- 0.05593 0.05793 0.07708 0.07896 0.08407 Eigenvalues --- 0.12267 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16754 0.18369 Eigenvalues --- 0.19336 0.20760 0.21923 0.25000 0.25000 Eigenvalues --- 0.28034 0.28975 0.29140 0.30135 0.33646 Eigenvalues --- 0.33910 0.34088 0.34125 0.34147 0.34179 Eigenvalues --- 0.34312 0.34343 0.34391 0.34452 0.35219 Eigenvalues --- 0.37672 0.39886 0.51975 0.60762 RFO step: Lambda=-3.87278827D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05177951 RMS(Int)= 0.00098774 Iteration 2 RMS(Cart)= 0.00107022 RMS(Int)= 0.00001703 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06754 -0.00358 0.00000 -0.01030 -0.01030 2.05724 R2 2.07083 -0.00407 0.00000 -0.01178 -0.01178 2.05905 R3 2.06806 -0.00409 0.00000 -0.01178 -0.01178 2.05628 R4 2.87695 -0.00681 0.00000 -0.02232 -0.02232 2.85463 R5 2.06575 -0.00300 0.00000 -0.00860 -0.00860 2.05715 R6 2.92065 -0.00754 0.00000 -0.02654 -0.02654 2.89411 R7 2.78621 -0.00934 0.00000 -0.02623 -0.02623 2.75997 R8 2.07931 -0.00335 0.00000 -0.00984 -0.00984 2.06948 R9 2.89712 -0.00760 0.00000 -0.02573 -0.02573 2.87139 R10 2.71708 -0.00994 0.00000 -0.02469 -0.02469 2.69239 R11 2.06675 -0.00344 0.00000 -0.00988 -0.00988 2.05687 R12 2.07182 -0.00405 0.00000 -0.01174 -0.01174 2.06008 R13 2.90054 -0.00665 0.00000 -0.02265 -0.02265 2.87789 R14 2.07483 -0.00412 0.00000 -0.01202 -0.01202 2.06281 R15 2.07029 -0.00427 0.00000 -0.01235 -0.01235 2.05794 R16 2.07120 -0.00370 0.00000 -0.01073 -0.01073 2.06048 R17 2.50342 -0.02123 0.00000 -0.03472 -0.03472 2.46869 R18 1.84623 -0.01184 0.00000 -0.02262 -0.02262 1.82361 R19 2.74845 -0.01702 0.00000 -0.04471 -0.04471 2.70374 A1 1.88547 0.00064 0.00000 0.00305 0.00304 1.88851 A2 1.90428 0.00066 0.00000 0.00406 0.00406 1.90833 A3 1.94034 -0.00086 0.00000 -0.00567 -0.00568 1.93466 A4 1.89034 0.00060 0.00000 0.00454 0.00454 1.89488 A5 1.91220 -0.00061 0.00000 -0.00374 -0.00375 1.90845 A6 1.92999 -0.00037 0.00000 -0.00185 -0.00185 1.92814 A7 1.94711 0.00057 0.00000 0.00428 0.00426 1.95137 A8 1.98574 -0.00112 0.00000 -0.00652 -0.00652 1.97922 A9 1.84918 0.00060 0.00000 0.00387 0.00387 1.85304 A10 1.92112 0.00002 0.00000 -0.00310 -0.00310 1.91802 A11 1.84372 -0.00017 0.00000 0.00192 0.00190 1.84563 A12 1.90985 0.00019 0.00000 0.00042 0.00043 1.91028 A13 1.84839 0.00020 0.00000 0.00038 0.00039 1.84878 A14 2.02144 -0.00220 0.00000 -0.01418 -0.01420 2.00723 A15 1.93549 0.00134 0.00000 0.00360 0.00353 1.93902 A16 1.89755 0.00086 0.00000 0.00629 0.00628 1.90383 A17 1.76204 -0.00001 0.00000 0.00966 0.00964 1.77168 A18 1.97526 0.00012 0.00000 -0.00196 -0.00200 1.97326 A19 1.92247 0.00027 0.00000 -0.00392 -0.00396 1.91851 A20 1.86173 0.00056 0.00000 0.00377 0.00380 1.86554 A21 1.97640 -0.00197 0.00000 -0.01057 -0.01059 1.96581 A22 1.86152 -0.00012 0.00000 0.00508 0.00508 1.86660 A23 1.92098 0.00060 0.00000 -0.00008 -0.00016 1.92083 A24 1.91638 0.00076 0.00000 0.00686 0.00687 1.92325 A25 1.94943 -0.00059 0.00000 -0.00372 -0.00373 1.94569 A26 1.92172 -0.00014 0.00000 -0.00003 -0.00003 1.92169 A27 1.95846 -0.00084 0.00000 -0.00585 -0.00586 1.95259 A28 1.87587 0.00054 0.00000 0.00467 0.00467 1.88054 A29 1.88615 0.00063 0.00000 0.00237 0.00235 1.88851 A30 1.86849 0.00052 0.00000 0.00331 0.00331 1.87180 A31 1.97364 -0.00423 0.00000 -0.01664 -0.01664 1.95699 A32 1.92262 -0.00253 0.00000 -0.00997 -0.00997 1.91265 A33 1.77927 -0.00097 0.00000 -0.00592 -0.00592 1.77335 D1 3.11612 0.00030 0.00000 0.00273 0.00273 3.11886 D2 -0.98082 -0.00010 0.00000 -0.00315 -0.00315 -0.98398 D3 1.11807 -0.00012 0.00000 -0.00384 -0.00385 1.11422 D4 -1.08432 0.00017 0.00000 0.00056 0.00058 -1.08375 D5 1.10191 -0.00023 0.00000 -0.00531 -0.00531 1.09660 D6 -3.08237 -0.00025 0.00000 -0.00601 -0.00601 -3.08838 D7 0.99801 0.00030 0.00000 0.00267 0.00268 1.00069 D8 -3.09894 -0.00010 0.00000 -0.00321 -0.00321 -3.10215 D9 -1.00004 -0.00012 0.00000 -0.00390 -0.00391 -1.00395 D10 -0.90856 -0.00043 0.00000 -0.04391 -0.04391 -0.95246 D11 -3.01295 -0.00031 0.00000 -0.04343 -0.04344 -3.05639 D12 0.98834 0.00024 0.00000 -0.03103 -0.03104 0.95730 D13 1.29146 -0.00051 0.00000 -0.04573 -0.04572 1.24574 D14 -0.81294 -0.00039 0.00000 -0.04525 -0.04525 -0.85819 D15 -3.09483 0.00016 0.00000 -0.03286 -0.03285 -3.12768 D16 -2.97292 -0.00060 0.00000 -0.04494 -0.04494 -3.01786 D17 1.20587 -0.00048 0.00000 -0.04446 -0.04447 1.16140 D18 -1.07602 0.00007 0.00000 -0.03206 -0.03207 -1.10809 D19 2.50268 0.00090 0.00000 0.03376 0.03376 2.53644 D20 0.43476 0.00004 0.00000 0.02612 0.02612 0.46088 D21 -1.63285 0.00002 0.00000 0.02850 0.02850 -1.60435 D22 -0.94808 -0.00006 0.00000 -0.01147 -0.01152 -0.95960 D23 -2.96182 -0.00037 0.00000 -0.01755 -0.01758 -2.97940 D24 1.21141 -0.00050 0.00000 -0.02226 -0.02227 1.18914 D25 -3.02572 0.00048 0.00000 -0.00732 -0.00733 -3.03305 D26 1.24372 0.00018 0.00000 -0.01340 -0.01339 1.23033 D27 -0.86623 0.00004 0.00000 -0.01811 -0.01808 -0.88431 D28 1.31476 -0.00009 0.00000 -0.02169 -0.02169 1.29307 D29 -0.69898 -0.00039 0.00000 -0.02777 -0.02775 -0.72673 D30 -2.80893 -0.00053 0.00000 -0.03247 -0.03244 -2.84137 D31 1.46541 -0.00069 0.00000 0.00058 0.00055 1.46595 D32 -2.86506 0.00003 0.00000 0.00704 0.00706 -2.85800 D33 -0.84033 0.00108 0.00000 0.01906 0.01908 -0.82125 D34 0.98633 0.00004 0.00000 0.00045 0.00044 0.98678 D35 3.06908 0.00024 0.00000 0.00389 0.00388 3.07295 D36 -1.13482 0.00025 0.00000 0.00426 0.00424 -1.13057 D37 -3.13654 -0.00058 0.00000 -0.01242 -0.01242 3.13423 D38 -1.05380 -0.00038 0.00000 -0.00898 -0.00898 -1.06278 D39 1.02549 -0.00036 0.00000 -0.00861 -0.00862 1.01688 D40 -1.09243 0.00008 0.00000 -0.00220 -0.00218 -1.09461 D41 0.99032 0.00028 0.00000 0.00124 0.00125 0.99157 D42 3.06961 0.00030 0.00000 0.00161 0.00162 3.07122 D43 -1.50289 0.00083 0.00000 0.08576 0.08576 -1.41712 Item Value Threshold Converged? Maximum Force 0.021234 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.205398 0.001800 NO RMS Displacement 0.051632 0.001200 NO Predicted change in Energy=-2.012848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828125 -0.471347 1.462901 2 1 0 2.311049 0.483306 1.261476 3 1 0 1.499703 -0.474163 2.501828 4 1 0 2.548007 -1.275559 1.324880 5 6 0 0.633628 -0.670678 0.559919 6 1 0 0.152006 -1.631531 0.732666 7 6 0 -0.399341 0.455554 0.660189 8 1 0 -0.657188 0.533211 1.721685 9 6 0 -1.669269 0.235875 -0.144686 10 1 0 -1.419665 0.047143 -1.187180 11 1 0 -2.228147 1.171429 -0.116074 12 6 0 -2.520610 -0.902020 0.402751 13 1 0 -2.778539 -0.739727 1.450942 14 1 0 -3.449942 -0.978365 -0.159807 15 1 0 -2.013708 -1.863978 0.321705 16 8 0 1.158406 -0.729482 -0.801792 17 8 0 0.483033 -1.556829 -1.554114 18 1 0 1.054307 1.466555 -1.235134 19 8 0 0.201090 1.725061 0.419864 20 8 0 0.266080 1.965910 -0.988977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088646 0.000000 3 H 1.089605 1.764512 0.000000 4 H 1.088134 1.775887 1.768158 0.000000 5 C 1.510608 2.153511 2.135349 2.148463 0.000000 6 H 2.165328 3.068166 2.507134 2.493643 1.088594 7 C 2.542656 2.776424 2.803993 3.482158 1.531495 8 H 2.693119 3.004117 2.505116 3.701673 2.113115 9 C 3.913600 4.228647 4.189341 4.714815 2.573255 10 H 4.223730 4.483791 4.733206 4.878771 2.789916 11 H 4.652442 4.793272 4.843371 5.556595 3.469882 12 C 4.496765 5.099164 4.555448 5.165340 3.166613 13 H 4.614491 5.237902 4.413416 5.354913 3.527261 14 H 5.545110 6.111101 5.642473 6.186115 4.157910 15 H 4.242809 5.009634 4.362175 4.707636 2.913605 16 O 2.375708 2.656410 3.331002 2.598446 1.460515 17 O 3.477057 3.928275 4.319311 3.554130 2.297189 18 H 3.410814 2.962978 4.234341 4.037821 2.822579 19 O 2.925641 2.588860 3.295080 3.915456 2.438498 20 O 3.793667 3.382980 4.434129 4.590016 3.079897 6 7 8 9 10 6 H 0.000000 7 C 2.159898 0.000000 8 H 2.513774 1.095121 0.000000 9 C 2.752089 1.519474 2.143842 0.000000 10 H 2.995647 2.149565 3.046166 1.088446 0.000000 11 H 3.773867 2.111775 2.500518 1.090149 1.750694 12 C 2.789966 2.531613 2.696631 1.522916 2.154268 13 H 3.146320 2.777511 2.488735 2.174466 3.070079 14 H 3.767913 3.469104 3.691118 2.155319 2.495834 15 H 2.216582 2.846222 3.089758 2.178425 2.506392 16 O 2.044772 2.443005 3.355400 3.059322 2.719948 17 O 2.311823 3.119520 4.049597 3.135711 2.515477 18 H 3.779487 2.593736 3.541627 3.181434 2.852642 19 O 3.371492 1.424753 1.962621 2.456550 2.832815 20 O 3.989818 2.333176 3.201989 2.729730 2.561774 11 12 13 14 15 11 H 0.000000 12 C 2.157292 0.000000 13 H 2.531993 1.091590 0.000000 14 H 2.473118 1.089017 1.761318 0.000000 15 H 3.074302 1.090358 1.767507 1.754689 0.000000 16 O 3.943655 3.875029 4.535906 4.659502 3.551286 17 O 4.106318 3.644169 4.509531 4.212720 3.137954 18 H 3.480503 4.590517 5.174301 5.236623 4.788414 19 O 2.548515 3.782790 4.002060 4.579799 4.218549 20 O 2.759407 4.234096 4.747987 4.813013 4.645789 16 17 18 19 20 16 O 0.000000 17 O 1.306377 0.000000 18 H 2.240803 3.093372 0.000000 19 O 2.904080 3.840167 1.879847 0.000000 20 O 2.845421 3.574372 0.965013 1.430757 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877593 -0.486834 1.396346 2 1 0 2.386749 0.441009 1.141359 3 1 0 1.590534 -0.440107 2.446418 4 1 0 2.561607 -1.322197 1.260958 5 6 0 0.641914 -0.672792 0.547552 6 1 0 0.132702 -1.607899 0.774083 7 6 0 -0.344458 0.494688 0.645213 8 1 0 -0.557214 0.619907 1.712146 9 6 0 -1.652331 0.294773 -0.101983 10 1 0 -1.451114 0.059622 -1.145502 11 1 0 -2.175092 1.251287 -0.086859 12 6 0 -2.522413 -0.789734 0.519366 13 1 0 -2.732683 -0.580466 1.569872 14 1 0 -3.475385 -0.850785 -0.004155 15 1 0 -2.054586 -1.772513 0.454844 16 8 0 1.110059 -0.800026 -0.830039 17 8 0 0.375754 -1.627469 -1.524845 18 1 0 1.069243 1.381515 -1.340348 19 8 0 0.292002 1.731110 0.335213 20 8 0 0.310112 1.918888 -1.083052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6112915 1.4371494 1.1964482 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 517.0844555672 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 = 517.0715407555 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 0.018205 -0.021272 0.022125 Ang= 4.09 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) = -497.859895612 A.U. after 18 cycles NFock= 18 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 6 0.000218195 -0.000255862 0.000682058 2 1 0.000076838 -0.000051005 0.000160843 3 1 0.000264440 0.000146263 -0.000039412 4 1 0.000173400 0.000069210 0.000238393 5 6 0.002434313 0.000228792 -0.001261394 6 1 0.000381938 0.000199164 0.000512945 7 6 0.000308284 0.002890486 0.001634211 8 1 -0.000459734 -0.000823965 -0.000011753 9 6 -0.000656000 -0.000405342 0.000283344 10 1 -0.000587967 0.000349635 0.000187329 11 1 -0.000239208 -0.000123099 -0.000245306 12 6 -0.000764177 -0.000165931 -0.000204238 13 1 -0.000083045 -0.000109865 0.000041667 14 1 -0.000079666 -0.000287635 0.000248554 15 1 -0.000360156 0.000136673 -0.000191438 16 8 -0.004059400 -0.004380334 -0.000324559 17 8 0.002838475 0.002345367 0.000150233 18 1 -0.000178670 0.001327807 -0.002125175 19 8 -0.001829631 -0.000637744 -0.004409876 20 8 0.002601771 -0.000452615 0.004673574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004673574 RMS 0.001476636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006998426 RMS 0.001219161 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= -1.82D-03 DEPred=-2.01D-03 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9653D-01 Trust test= 9.03D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00304 0.00329 0.00469 0.00607 Eigenvalues --- 0.00713 0.01196 0.03459 0.03534 0.03942 Eigenvalues --- 0.04603 0.04828 0.04898 0.05343 0.05560 Eigenvalues --- 0.05634 0.05829 0.07666 0.07784 0.08307 Eigenvalues --- 0.12183 0.15742 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16176 0.16686 0.18169 Eigenvalues --- 0.19244 0.20831 0.21989 0.23802 0.25089 Eigenvalues --- 0.28282 0.29020 0.29730 0.31227 0.33676 Eigenvalues --- 0.33941 0.34096 0.34131 0.34162 0.34251 Eigenvalues --- 0.34329 0.34363 0.34437 0.34738 0.36100 Eigenvalues --- 0.37148 0.41193 0.51711 0.57882 RFO step: Lambda=-7.90950531D-04 EMin= 2.30387673D-03 Quartic linear search produced a step of -0.07101. Iteration 1 RMS(Cart)= 0.05410420 RMS(Int)= 0.00208622 Iteration 2 RMS(Cart)= 0.00220327 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00001780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05724 -0.00004 0.00073 -0.00290 -0.00217 2.05507 R2 2.05905 -0.00012 0.00084 -0.00351 -0.00267 2.05638 R3 2.05628 0.00003 0.00084 -0.00311 -0.00227 2.05400 R4 2.85463 0.00119 0.00158 -0.00240 -0.00082 2.85382 R5 2.05715 -0.00026 0.00061 -0.00304 -0.00243 2.05472 R6 2.89411 0.00281 0.00188 0.00205 0.00393 2.89804 R7 2.75997 -0.00020 0.00186 -0.00763 -0.00576 2.75421 R8 2.06948 0.00004 0.00070 -0.00256 -0.00186 2.06761 R9 2.87139 0.00234 0.00183 0.00044 0.00227 2.87366 R10 2.69239 0.00077 0.00175 -0.00489 -0.00314 2.68925 R11 2.05687 -0.00037 0.00070 -0.00369 -0.00298 2.05388 R12 2.06008 0.00001 0.00083 -0.00316 -0.00232 2.05776 R13 2.87789 0.00100 0.00161 -0.00295 -0.00135 2.87655 R14 2.06281 0.00004 0.00085 -0.00314 -0.00229 2.06052 R15 2.05794 -0.00004 0.00088 -0.00346 -0.00258 2.05536 R16 2.06048 -0.00027 0.00076 -0.00365 -0.00289 2.05759 R17 2.46869 -0.00304 0.00247 -0.01403 -0.01156 2.45713 R18 1.82361 -0.00029 0.00161 -0.00664 -0.00503 1.81858 R19 2.70374 -0.00225 0.00317 -0.01764 -0.01447 2.68927 A1 1.88851 -0.00026 -0.00022 -0.00128 -0.00149 1.88701 A2 1.90833 -0.00022 -0.00029 0.00006 -0.00022 1.90811 A3 1.93466 0.00011 0.00040 -0.00107 -0.00066 1.93400 A4 1.89488 -0.00027 -0.00032 0.00003 -0.00030 1.89458 A5 1.90845 0.00026 0.00027 0.00035 0.00061 1.90907 A6 1.92814 0.00036 0.00013 0.00186 0.00199 1.93013 A7 1.95137 -0.00009 -0.00030 -0.00494 -0.00526 1.94611 A8 1.97922 -0.00058 0.00046 -0.00384 -0.00341 1.97582 A9 1.85304 -0.00004 -0.00027 0.00347 0.00320 1.85625 A10 1.91802 0.00005 0.00022 -0.00278 -0.00259 1.91543 A11 1.84563 -0.00024 -0.00014 0.00017 0.00004 1.84567 A12 1.91028 0.00094 -0.00003 0.00888 0.00885 1.91913 A13 1.84878 -0.00061 -0.00003 -0.01009 -0.01011 1.83867 A14 2.00723 0.00160 0.00101 0.00645 0.00739 2.01462 A15 1.93902 -0.00074 -0.00025 0.00402 0.00368 1.94270 A16 1.90383 -0.00091 -0.00045 -0.01052 -0.01094 1.89289 A17 1.77168 0.00032 -0.00068 0.00111 0.00047 1.77215 A18 1.97326 0.00008 0.00014 0.00637 0.00644 1.97970 A19 1.91851 -0.00001 0.00028 0.00315 0.00343 1.92194 A20 1.86554 -0.00029 -0.00027 -0.00054 -0.00080 1.86473 A21 1.96581 0.00119 0.00075 0.00354 0.00429 1.97010 A22 1.86660 -0.00001 -0.00036 -0.00319 -0.00355 1.86305 A23 1.92083 -0.00044 0.00001 -0.00047 -0.00048 1.92035 A24 1.92325 -0.00050 -0.00049 -0.00285 -0.00333 1.91991 A25 1.94569 0.00011 0.00027 -0.00009 0.00018 1.94587 A26 1.92169 0.00046 0.00000 0.00245 0.00245 1.92415 A27 1.95259 0.00008 0.00042 -0.00124 -0.00082 1.95178 A28 1.88054 -0.00028 -0.00033 -0.00012 -0.00046 1.88009 A29 1.88851 -0.00006 -0.00017 0.00067 0.00050 1.88901 A30 1.87180 -0.00035 -0.00024 -0.00172 -0.00196 1.86985 A31 1.95699 0.00514 0.00118 0.01448 0.01567 1.97266 A32 1.91265 0.00700 0.00071 0.02315 0.02386 1.93651 A33 1.77335 0.00441 0.00042 0.02378 0.02420 1.79755 D1 3.11886 0.00005 -0.00019 -0.00098 -0.00118 3.11767 D2 -0.98398 -0.00040 0.00022 -0.01174 -0.01151 -0.99549 D3 1.11422 0.00040 0.00027 -0.00068 -0.00041 1.11381 D4 -1.08375 -0.00004 -0.00004 -0.00300 -0.00305 -1.08679 D5 1.09660 -0.00049 0.00038 -0.01376 -0.01337 1.08323 D6 -3.08838 0.00031 0.00043 -0.00270 -0.00227 -3.09065 D7 1.00069 0.00001 -0.00019 -0.00160 -0.00180 0.99889 D8 -3.10215 -0.00044 0.00023 -0.01236 -0.01212 -3.11427 D9 -1.00395 0.00036 0.00028 -0.00130 -0.00102 -1.00497 D10 -0.95246 0.00001 0.00312 -0.05284 -0.04973 -1.00219 D11 -3.05639 0.00061 0.00308 -0.03634 -0.03325 -3.08964 D12 0.95730 -0.00026 0.00220 -0.05493 -0.05274 0.90456 D13 1.24574 -0.00050 0.00325 -0.06454 -0.06129 1.18445 D14 -0.85819 0.00010 0.00321 -0.04804 -0.04482 -0.90301 D15 -3.12768 -0.00077 0.00233 -0.06663 -0.06431 3.09120 D16 -3.01786 -0.00022 0.00319 -0.06084 -0.05765 -3.07551 D17 1.16140 0.00038 0.00316 -0.04434 -0.04117 1.12023 D18 -1.10809 -0.00048 0.00228 -0.06293 -0.06067 -1.16875 D19 2.53644 -0.00004 -0.00240 0.00427 0.00186 2.53830 D20 0.46088 0.00019 -0.00185 0.00818 0.00633 0.46721 D21 -1.60435 -0.00023 -0.00202 0.00683 0.00482 -1.59953 D22 -0.95960 -0.00046 0.00082 -0.02389 -0.02309 -0.98269 D23 -2.97940 -0.00029 0.00125 -0.02144 -0.02021 -2.99961 D24 1.18914 -0.00019 0.00158 -0.01970 -0.01813 1.17101 D25 -3.03305 -0.00006 0.00052 -0.00756 -0.00705 -3.04011 D26 1.23033 0.00011 0.00095 -0.00511 -0.00417 1.22616 D27 -0.88431 0.00020 0.00128 -0.00337 -0.00209 -0.88640 D28 1.29307 0.00005 0.00154 -0.00608 -0.00452 1.28855 D29 -0.72673 0.00022 0.00197 -0.00364 -0.00164 -0.72837 D30 -2.84137 0.00031 0.00230 -0.00189 0.00044 -2.84093 D31 1.46595 0.00059 -0.00004 -0.00493 -0.00496 1.46099 D32 -2.85800 -0.00022 -0.00050 -0.01433 -0.01483 -2.87283 D33 -0.82125 -0.00106 -0.00136 -0.02321 -0.02457 -0.84582 D34 0.98678 -0.00020 -0.00003 -0.01921 -0.01924 0.96753 D35 3.07295 -0.00017 -0.00028 -0.01781 -0.01808 3.05487 D36 -1.13057 -0.00026 -0.00030 -0.01913 -0.01943 -1.15001 D37 3.13423 0.00031 0.00088 -0.01298 -0.01210 3.12212 D38 -1.06278 0.00034 0.00064 -0.01158 -0.01094 -1.07372 D39 1.01688 0.00025 0.00061 -0.01291 -0.01230 1.00458 D40 -1.09461 -0.00027 0.00015 -0.01890 -0.01874 -1.11335 D41 0.99157 -0.00024 -0.00009 -0.01750 -0.01758 0.97398 D42 3.07122 -0.00033 -0.00011 -0.01882 -0.01894 3.05229 D43 -1.41712 -0.00111 -0.00609 -0.12884 -0.13493 -1.55205 Item Value Threshold Converged? Maximum Force 0.006998 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.274396 0.001800 NO RMS Displacement 0.054223 0.001200 NO Predicted change in Energy=-4.236464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837806 -0.453207 1.439464 2 1 0 2.319287 0.489279 1.189364 3 1 0 1.529497 -0.409479 2.482148 4 1 0 2.552401 -1.264015 1.323853 5 6 0 0.626403 -0.684682 0.567940 6 1 0 0.149862 -1.635892 0.792323 7 6 0 -0.406251 0.445686 0.655984 8 1 0 -0.672390 0.512962 1.715122 9 6 0 -1.679334 0.231137 -0.147560 10 1 0 -1.436971 0.058036 -1.192823 11 1 0 -2.239752 1.163838 -0.105747 12 6 0 -2.530612 -0.912209 0.386474 13 1 0 -2.771608 -0.772210 1.440631 14 1 0 -3.467779 -0.971849 -0.162294 15 1 0 -2.032286 -1.873960 0.275763 16 8 0 1.120143 -0.802134 -0.798307 17 8 0 0.439418 -1.647619 -1.514156 18 1 0 1.159796 1.611759 -1.188482 19 8 0 0.196527 1.715342 0.432782 20 8 0 0.304867 1.989583 -0.959435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087499 0.000000 3 H 1.088190 1.761484 0.000000 4 H 1.086932 1.773829 1.765845 0.000000 5 C 1.510176 2.151791 2.134363 2.148605 0.000000 6 H 2.160252 3.062743 2.502596 2.488576 1.087309 7 C 2.541190 2.777580 2.795229 3.481774 1.533577 8 H 2.703804 3.037616 2.507496 3.702704 2.106476 9 C 3.918833 4.224094 4.197898 4.723147 2.582070 10 H 4.232549 4.468809 4.745937 4.898630 2.812371 11 H 4.650698 4.787188 4.835263 5.559043 3.476452 12 C 4.516918 5.111782 4.596637 5.180682 3.170400 13 H 4.620440 5.250875 4.440252 5.347951 3.509377 14 H 5.566314 6.119804 5.681734 6.207782 4.168696 15 H 4.283732 5.035450 4.438372 4.742350 2.927179 16 O 2.375796 2.656412 3.329134 2.601588 1.457466 17 O 3.479365 3.925463 4.323391 3.558954 2.301594 18 H 3.410261 2.873765 4.206614 4.064634 2.939926 19 O 2.899967 2.565493 3.239070 3.901374 2.441961 20 O 3.751245 3.305470 4.370321 4.566258 3.096441 6 7 8 9 10 6 H 0.000000 7 C 2.158893 0.000000 8 H 2.478958 1.094134 0.000000 9 C 2.777614 1.520675 2.136105 0.000000 10 H 3.054217 2.151916 3.041001 1.086867 0.000000 11 H 3.788836 2.111326 2.489142 1.088920 1.746136 12 C 2.805953 2.535630 2.692472 1.522204 2.152117 13 H 3.114681 2.773779 2.476636 2.173042 3.066862 14 H 3.799944 3.471590 3.680157 2.155441 2.499367 15 H 2.255057 2.858202 3.101366 2.176054 2.498751 16 O 2.041251 2.449877 3.355589 3.054210 2.726604 17 O 2.324614 3.131548 4.041345 3.144268 2.556042 18 H 3.935834 2.685942 3.604882 3.324198 3.026098 19 O 3.370789 1.423091 1.960900 2.461406 2.838586 20 O 4.029485 2.344970 3.207600 2.772784 2.611387 11 12 13 14 15 11 H 0.000000 12 C 2.153335 0.000000 13 H 2.534252 1.090379 0.000000 14 H 2.464226 1.087651 1.758942 0.000000 15 H 3.068682 1.088830 1.765607 1.751096 0.000000 16 O 3.953932 3.839770 4.489929 4.634905 3.498607 17 O 4.131084 3.601985 4.450595 4.189317 3.060124 18 H 3.595813 4.740254 5.296364 5.398383 4.948094 19 O 2.555313 3.787276 4.001687 4.582821 4.227926 20 O 2.808153 4.274553 4.780430 4.861931 4.681342 16 17 18 19 20 16 O 0.000000 17 O 1.300258 0.000000 18 H 2.445544 3.353886 0.000000 19 O 2.950650 3.893465 1.888680 0.000000 20 O 2.912785 3.681719 0.962349 1.423100 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883002 -0.501542 1.363724 2 1 0 2.428908 0.376421 1.026350 3 1 0 1.633238 -0.361958 2.413625 4 1 0 2.519734 -1.377790 1.273265 5 6 0 0.613382 -0.683063 0.566386 6 1 0 0.070339 -1.571834 0.878524 7 6 0 -0.314286 0.536887 0.621271 8 1 0 -0.519255 0.697266 1.684002 9 6 0 -1.640377 0.382104 -0.106726 10 1 0 -1.467292 0.119547 -1.147103 11 1 0 -2.117169 1.361090 -0.105365 12 6 0 -2.556705 -0.644248 0.544465 13 1 0 -2.730769 -0.414122 1.595973 14 1 0 -3.522406 -0.657655 0.044238 15 1 0 -2.147679 -1.651224 0.479303 16 8 0 1.024892 -0.933627 -0.809144 17 8 0 0.239482 -1.761683 -1.432142 18 1 0 1.248193 1.436309 -1.369704 19 8 0 0.381325 1.731176 0.282176 20 8 0 0.441059 1.902024 -1.129368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5906717 1.4551947 1.1714614 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 515.8878379499 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 = 515.8749060502 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 0.019665 -0.004904 0.027770 Ang= 3.94 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) = -497.860133527 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241577 -0.000030538 -0.000116637 2 1 0.000590037 0.000507297 0.000176989 3 1 -0.000054847 0.000260272 0.000790300 4 1 0.000550206 -0.000592320 -0.000023531 5 6 -0.000016922 -0.000114110 -0.002037243 6 1 -0.000688842 -0.000677611 0.000622566 7 6 0.000844405 0.000020673 -0.000396019 8 1 -0.000051133 0.000430984 0.000711171 9 6 0.000321065 0.000309048 -0.000295763 10 1 0.000379951 0.000026985 -0.000991862 11 1 -0.000477253 0.000902339 0.000085893 12 6 0.000047722 -0.000361140 -0.000082579 13 1 -0.000302006 0.000054814 0.000869336 14 1 -0.000812380 0.000030142 -0.000329652 15 1 0.000371288 -0.000624108 -0.000172005 16 8 0.001102868 0.000780760 0.000583649 17 8 -0.000762471 -0.000625176 -0.000556363 18 1 0.001416814 -0.001265629 0.000187049 19 8 -0.000288256 0.001327880 0.000755717 20 8 -0.002411823 -0.000360563 0.000218982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411823 RMS 0.000699923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004971113 RMS 0.000738077 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-4.24D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7664D-01 Trust test= 5.62D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00300 0.00324 0.00467 0.00686 Eigenvalues --- 0.00737 0.01181 0.03457 0.03570 0.03865 Eigenvalues --- 0.04639 0.04814 0.04848 0.05344 0.05548 Eigenvalues --- 0.05626 0.05821 0.07623 0.07795 0.08363 Eigenvalues --- 0.12219 0.15647 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16186 0.16683 0.18437 Eigenvalues --- 0.19517 0.20922 0.21897 0.24204 0.28015 Eigenvalues --- 0.29012 0.29373 0.29492 0.31135 0.33679 Eigenvalues --- 0.33943 0.34101 0.34133 0.34163 0.34254 Eigenvalues --- 0.34326 0.34361 0.34435 0.35481 0.36573 Eigenvalues --- 0.37461 0.42025 0.52616 0.57532 RFO step: Lambda=-1.20387705D-04 EMin= 2.27469086D-03 Quartic linear search produced a step of -0.28875. Iteration 1 RMS(Cart)= 0.02196721 RMS(Int)= 0.00047762 Iteration 2 RMS(Cart)= 0.00047186 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00066 0.00063 0.00070 0.00133 2.05640 R2 2.05638 0.00078 0.00077 0.00078 0.00156 2.05794 R3 2.05400 0.00081 0.00066 0.00100 0.00165 2.05566 R4 2.85382 0.00156 0.00024 0.00391 0.00414 2.85796 R5 2.05472 0.00102 0.00070 0.00125 0.00195 2.05666 R6 2.89804 0.00104 -0.00114 0.00510 0.00396 2.90200 R7 2.75421 0.00008 0.00166 -0.00150 0.00017 2.75438 R8 2.06761 0.00073 0.00054 0.00098 0.00152 2.06914 R9 2.87366 0.00083 -0.00066 0.00376 0.00311 2.87677 R10 2.68925 -0.00099 0.00091 -0.00225 -0.00134 2.68791 R11 2.05388 0.00103 0.00086 0.00107 0.00194 2.05582 R12 2.05776 0.00102 0.00067 0.00141 0.00209 2.05985 R13 2.87655 0.00117 0.00039 0.00289 0.00328 2.87983 R14 2.06052 0.00091 0.00066 0.00123 0.00189 2.06241 R15 2.05536 0.00086 0.00075 0.00100 0.00175 2.05711 R16 2.05759 0.00074 0.00083 0.00057 0.00140 2.05899 R17 2.45713 0.00111 0.00334 -0.00264 0.00069 2.45783 R18 1.81858 0.00171 0.00145 0.00079 0.00224 1.82082 R19 2.68927 -0.00079 0.00418 -0.00624 -0.00206 2.68721 A1 1.88701 -0.00040 0.00043 -0.00251 -0.00208 1.88493 A2 1.90811 -0.00025 0.00006 -0.00112 -0.00106 1.90705 A3 1.93400 0.00059 0.00019 0.00246 0.00265 1.93664 A4 1.89458 -0.00008 0.00009 -0.00072 -0.00064 1.89395 A5 1.90907 0.00018 -0.00018 0.00104 0.00086 1.90993 A6 1.93013 -0.00006 -0.00058 0.00073 0.00015 1.93028 A7 1.94611 -0.00011 0.00152 -0.00383 -0.00230 1.94381 A8 1.97582 0.00059 0.00098 0.00066 0.00165 1.97747 A9 1.85625 -0.00036 -0.00092 0.00102 0.00009 1.85634 A10 1.91543 -0.00049 0.00075 -0.00468 -0.00393 1.91150 A11 1.84567 0.00031 -0.00001 0.00235 0.00234 1.84801 A12 1.91913 0.00007 -0.00255 0.00501 0.00245 1.92158 A13 1.83867 -0.00001 0.00292 -0.00072 0.00219 1.84086 A14 2.01462 -0.00001 -0.00213 0.00256 0.00044 2.01506 A15 1.94270 0.00080 -0.00106 0.00220 0.00116 1.94386 A16 1.89289 0.00036 0.00316 -0.00137 0.00178 1.89467 A17 1.77215 0.00009 -0.00014 0.00105 0.00091 1.77306 A18 1.97970 -0.00113 -0.00186 -0.00386 -0.00569 1.97401 A19 1.92194 -0.00021 -0.00099 0.00049 -0.00050 1.92144 A20 1.86473 -0.00020 0.00023 -0.00133 -0.00110 1.86363 A21 1.97010 0.00041 -0.00124 0.00360 0.00236 1.97246 A22 1.86305 0.00005 0.00103 -0.00209 -0.00107 1.86198 A23 1.92035 -0.00006 0.00014 -0.00004 0.00010 1.92046 A24 1.91991 0.00000 0.00096 -0.00099 -0.00003 1.91989 A25 1.94587 0.00016 -0.00005 0.00092 0.00087 1.94674 A26 1.92415 0.00000 -0.00071 0.00093 0.00022 1.92437 A27 1.95178 -0.00012 0.00024 -0.00057 -0.00033 1.95144 A28 1.88009 -0.00012 0.00013 -0.00110 -0.00097 1.87911 A29 1.88901 0.00002 -0.00014 0.00048 0.00034 1.88935 A30 1.86985 0.00006 0.00056 -0.00076 -0.00020 1.86965 A31 1.97266 -0.00032 -0.00452 0.00645 0.00193 1.97459 A32 1.93651 -0.00497 -0.00689 -0.00286 -0.00975 1.92676 A33 1.79755 -0.00131 -0.00699 0.00509 -0.00189 1.79566 D1 3.11767 0.00011 0.00034 -0.00449 -0.00415 3.11353 D2 -0.99549 -0.00019 0.00332 -0.01324 -0.00992 -1.00541 D3 1.11381 0.00000 0.00012 -0.00594 -0.00582 1.10800 D4 -1.08679 0.00009 0.00088 -0.00542 -0.00454 -1.09134 D5 1.08323 -0.00020 0.00386 -0.01417 -0.01032 1.07292 D6 -3.09065 -0.00002 0.00066 -0.00687 -0.00621 -3.09687 D7 0.99889 0.00007 0.00052 -0.00521 -0.00469 0.99420 D8 -3.11427 -0.00023 0.00350 -0.01396 -0.01047 -3.12474 D9 -1.00497 -0.00004 0.00030 -0.00666 -0.00636 -1.01134 D10 -1.00219 0.00003 0.01436 -0.00953 0.00483 -0.99736 D11 -3.08964 -0.00041 0.00960 -0.00880 0.00080 -3.08884 D12 0.90456 0.00047 0.01523 -0.00774 0.00750 0.91206 D13 1.18445 -0.00007 0.01770 -0.01773 -0.00003 1.18442 D14 -0.90301 -0.00050 0.01294 -0.01700 -0.00406 -0.90707 D15 3.09120 0.00037 0.01857 -0.01594 0.00264 3.09383 D16 -3.07551 0.00006 0.01665 -0.01470 0.00194 -3.07357 D17 1.12023 -0.00037 0.01189 -0.01398 -0.00210 1.11813 D18 -1.16875 0.00050 0.01752 -0.01292 0.00461 -1.16415 D19 2.53830 -0.00010 -0.00054 0.01012 0.00959 2.54789 D20 0.46721 0.00005 -0.00183 0.01287 0.01104 0.47826 D21 -1.59953 0.00042 -0.00139 0.01449 0.01309 -1.58644 D22 -0.98269 -0.00011 0.00667 -0.02452 -0.01784 -1.00054 D23 -2.99961 0.00006 0.00584 -0.02156 -0.01573 -3.01534 D24 1.17101 -0.00005 0.00523 -0.02162 -0.01638 1.15463 D25 -3.04011 -0.00034 0.00204 -0.02422 -0.02218 -3.06229 D26 1.22616 -0.00018 0.00120 -0.02127 -0.02007 1.20610 D27 -0.88640 -0.00028 0.00060 -0.02133 -0.02072 -0.90712 D28 1.28855 -0.00007 0.00131 -0.02261 -0.02131 1.26724 D29 -0.72837 0.00010 0.00047 -0.01966 -0.01919 -0.74757 D30 -2.84093 -0.00001 -0.00013 -0.01972 -0.01985 -2.86078 D31 1.46099 -0.00036 0.00143 -0.01404 -0.01261 1.44838 D32 -2.87283 -0.00002 0.00428 -0.01351 -0.00923 -2.88206 D33 -0.84582 -0.00005 0.00710 -0.01621 -0.00911 -0.85493 D34 0.96753 0.00001 0.00556 -0.01398 -0.00843 0.95911 D35 3.05487 -0.00004 0.00522 -0.01416 -0.00894 3.04594 D36 -1.15001 -0.00004 0.00561 -0.01486 -0.00925 -1.15926 D37 3.12212 -0.00002 0.00350 -0.01080 -0.00730 3.11482 D38 -1.07372 -0.00006 0.00316 -0.01097 -0.00781 -1.08154 D39 1.00458 -0.00007 0.00355 -0.01168 -0.00813 0.99645 D40 -1.11335 0.00000 0.00541 -0.01397 -0.00856 -1.12191 D41 0.97398 -0.00004 0.00508 -0.01414 -0.00907 0.96492 D42 3.05229 -0.00005 0.00547 -0.01485 -0.00938 3.04291 D43 -1.55205 0.00078 0.03896 0.03395 0.07291 -1.47915 Item Value Threshold Converged? Maximum Force 0.004971 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.144472 0.001800 NO RMS Displacement 0.021989 0.001200 NO Predicted change in Energy=-1.039661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842222 -0.450134 1.443934 2 1 0 2.333180 0.487517 1.191042 3 1 0 1.534063 -0.397950 2.487133 4 1 0 2.551281 -1.267693 1.333676 5 6 0 0.628034 -0.677607 0.571430 6 1 0 0.147947 -1.627300 0.799648 7 6 0 -0.405519 0.454615 0.661631 8 1 0 -0.669636 0.525262 1.721887 9 6 0 -1.680727 0.242002 -0.142174 10 1 0 -1.439576 0.088114 -1.191779 11 1 0 -2.247737 1.171144 -0.084324 12 6 0 -2.524715 -0.916746 0.374919 13 1 0 -2.758522 -0.800547 1.434611 14 1 0 -3.467081 -0.968165 -0.167577 15 1 0 -2.023666 -1.874692 0.239065 16 8 0 1.121054 -0.798042 -0.794912 17 8 0 0.431066 -1.632510 -1.515472 18 1 0 1.129321 1.535307 -1.197017 19 8 0 0.194276 1.723631 0.431400 20 8 0 0.303760 1.974160 -0.964077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088203 0.000000 3 H 1.089014 1.761389 0.000000 4 H 1.087806 1.774451 1.766819 0.000000 5 C 1.512368 2.156143 2.137525 2.151301 0.000000 6 H 2.161340 3.066086 2.506038 2.488075 1.088340 7 C 2.546156 2.789593 2.796660 3.487213 1.535674 8 H 2.708891 3.049610 2.508827 3.706710 2.110544 9 C 3.925042 4.236648 4.202103 4.729397 2.585592 10 H 4.243453 4.480072 4.755332 4.913560 2.823163 11 H 4.657453 4.804029 4.834920 5.566795 3.481084 12 C 4.520029 5.122221 4.604810 5.177655 3.167907 13 H 4.614078 5.257743 4.438037 5.331268 3.496993 14 H 5.572613 6.132526 5.690701 6.210005 4.171394 15 H 4.292571 5.046622 4.460047 4.743075 2.928309 16 O 2.377720 2.658180 3.332037 2.607107 1.457555 17 O 3.485320 3.929093 4.331465 3.570161 2.303432 18 H 3.380063 2.872275 4.180223 4.035243 2.876749 19 O 2.909674 2.584558 3.243790 3.913769 2.444115 20 O 3.747343 3.312579 4.364791 4.565153 3.081363 6 7 8 9 10 6 H 0.000000 7 C 2.158643 0.000000 8 H 2.480422 1.094939 0.000000 9 C 2.779454 1.522320 2.139454 0.000000 10 H 3.070611 2.153770 3.045219 1.087891 0.000000 11 H 3.788402 2.112729 2.483941 1.090024 1.747151 12 C 2.797929 2.540438 2.708326 1.523941 2.154487 13 H 3.087760 2.776607 2.490731 2.175959 3.070384 14 H 3.799791 3.476356 3.691355 2.157825 2.505093 15 H 2.256404 2.867513 3.129208 2.177922 2.498216 16 O 2.043827 2.453792 3.360355 3.059042 2.738540 17 O 2.332373 3.129815 4.043269 3.139970 2.562152 18 H 3.866762 2.641629 3.574415 3.268288 2.948496 19 O 3.371422 1.422379 1.961578 2.457610 2.824730 20 O 4.013168 2.335599 3.203312 2.759363 2.578418 11 12 13 14 15 11 H 0.000000 12 C 2.155668 0.000000 13 H 2.540792 1.091381 0.000000 14 H 2.463813 1.088577 1.759875 0.000000 15 H 3.071141 1.089573 1.767239 1.752312 0.000000 16 O 3.966280 3.830696 4.474583 4.633948 3.481027 17 O 4.133357 3.580857 4.423643 4.177765 3.027005 18 H 3.574244 4.672851 5.243758 5.334232 4.861251 19 O 2.556294 3.790474 4.012096 4.583675 4.231334 20 O 2.815837 4.260343 4.778103 4.848807 4.655977 16 17 18 19 20 16 O 0.000000 17 O 1.300626 0.000000 18 H 2.367758 3.259454 0.000000 19 O 2.953235 3.887167 1.887199 0.000000 20 O 2.895115 3.650796 0.963537 1.422008 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899897 -0.491239 1.354863 2 1 0 2.449362 0.381472 1.007518 3 1 0 1.658654 -0.340550 2.406074 4 1 0 2.532869 -1.371697 1.268475 5 6 0 0.622241 -0.675101 0.566797 6 1 0 0.081172 -1.562422 0.889893 7 6 0 -0.309347 0.544253 0.626917 8 1 0 -0.504276 0.710745 1.691424 9 6 0 -1.642490 0.385124 -0.090627 10 1 0 -1.476515 0.138585 -1.137135 11 1 0 -2.128176 1.360788 -0.072196 12 6 0 -2.545603 -0.658988 0.554830 13 1 0 -2.706724 -0.449831 1.613795 14 1 0 -3.519219 -0.667934 0.068013 15 1 0 -2.132448 -1.663121 0.464331 16 8 0 1.022961 -0.931825 -0.810875 17 8 0 0.226731 -1.752905 -1.430127 18 1 0 1.196207 1.358708 -1.385091 19 8 0 0.376523 1.738670 0.271793 20 8 0 0.423899 1.881180 -1.142263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5967139 1.4551357 1.1760760 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 516.1946554709 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 = 516.1816889332 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001720 -0.003825 -0.001647 Ang= 0.52 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) = -497.860250104 A.U. after 15 cycles NFock= 15 Conv=0.83D-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 6 -0.000015608 0.000056633 -0.000336621 2 1 0.000202427 0.000199291 0.000015757 3 1 -0.000102622 0.000117249 0.000187113 4 1 0.000112997 -0.000196081 -0.000058061 5 6 -0.000428325 -0.000249913 -0.000459021 6 1 -0.000251375 -0.000234745 0.000229954 7 6 0.000111335 -0.000056074 0.000094358 8 1 0.000065615 -0.000121044 0.000183628 9 6 -0.000097815 -0.000295003 -0.000049082 10 1 0.000133401 -0.000013202 -0.000167540 11 1 -0.000056693 0.000308682 0.000102321 12 6 0.000137199 -0.000119368 -0.000048387 13 1 -0.000083487 0.000015279 0.000273819 14 1 -0.000254152 0.000137781 -0.000085284 15 1 0.000180780 -0.000129206 -0.000109340 16 8 0.001018078 0.000928662 0.000629816 17 8 -0.000687862 -0.000528291 -0.000234481 18 1 0.000798253 -0.000361887 -0.000208092 19 8 -0.000239183 0.000163619 0.000555632 20 8 -0.000542964 0.000377618 -0.000516488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018078 RMS 0.000330439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898356 RMS 0.000209593 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= -1.17D-04 DEPred=-1.04D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.1380D+00 3.1438D-01 Trust test= 1.12D+00 RLast= 1.05D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00222 0.00272 0.00315 0.00460 0.00685 Eigenvalues --- 0.00746 0.01125 0.03444 0.03561 0.03957 Eigenvalues --- 0.04637 0.04801 0.04913 0.05338 0.05547 Eigenvalues --- 0.05610 0.05811 0.07611 0.07835 0.08375 Eigenvalues --- 0.12231 0.15548 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16107 0.16215 0.16636 0.18443 Eigenvalues --- 0.19445 0.20907 0.21864 0.25643 0.28362 Eigenvalues --- 0.28992 0.29366 0.29826 0.32056 0.33693 Eigenvalues --- 0.33901 0.34070 0.34126 0.34162 0.34185 Eigenvalues --- 0.34290 0.34332 0.34411 0.34479 0.36488 Eigenvalues --- 0.38896 0.42706 0.51833 0.58085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.43306078D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10481 -0.10481 Iteration 1 RMS(Cart)= 0.02146508 RMS(Int)= 0.00018602 Iteration 2 RMS(Cart)= 0.00022206 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00026 0.00014 0.00080 0.00094 2.05734 R2 2.05794 0.00021 0.00016 0.00063 0.00080 2.05874 R3 2.05566 0.00023 0.00017 0.00071 0.00088 2.05654 R4 2.85796 0.00008 0.00043 0.00053 0.00096 2.85892 R5 2.05666 0.00036 0.00020 0.00120 0.00141 2.05807 R6 2.90200 -0.00017 0.00042 -0.00024 0.00018 2.90218 R7 2.75438 -0.00029 0.00002 -0.00145 -0.00144 2.75294 R8 2.06914 0.00015 0.00016 0.00050 0.00066 2.06980 R9 2.87677 0.00009 0.00033 0.00061 0.00094 2.87771 R10 2.68791 0.00019 -0.00014 0.00000 -0.00014 2.68777 R11 2.05582 0.00019 0.00020 0.00061 0.00081 2.05663 R12 2.05985 0.00030 0.00022 0.00099 0.00121 2.06106 R13 2.87983 0.00010 0.00034 0.00049 0.00083 2.88066 R14 2.06241 0.00029 0.00020 0.00094 0.00113 2.06355 R15 2.05711 0.00026 0.00018 0.00079 0.00098 2.05809 R16 2.05899 0.00021 0.00015 0.00061 0.00075 2.05975 R17 2.45783 0.00083 0.00007 0.00068 0.00076 2.45858 R18 1.82082 0.00090 0.00024 0.00173 0.00196 1.82279 R19 2.68721 0.00073 -0.00022 0.00076 0.00054 2.68775 A1 1.88493 -0.00007 -0.00022 -0.00095 -0.00117 1.88377 A2 1.90705 -0.00004 -0.00011 -0.00023 -0.00035 1.90671 A3 1.93664 0.00018 0.00028 0.00150 0.00178 1.93842 A4 1.89395 0.00008 -0.00007 0.00050 0.00044 1.89438 A5 1.90993 -0.00006 0.00009 -0.00037 -0.00028 1.90965 A6 1.93028 -0.00009 0.00002 -0.00048 -0.00046 1.92982 A7 1.94381 0.00007 -0.00024 0.00057 0.00033 1.94414 A8 1.97747 0.00013 0.00017 -0.00021 -0.00003 1.97744 A9 1.85634 -0.00027 0.00001 -0.00222 -0.00221 1.85413 A10 1.91150 -0.00015 -0.00041 -0.00146 -0.00187 1.90963 A11 1.84801 0.00017 0.00025 0.00313 0.00338 1.85139 A12 1.92158 0.00006 0.00026 0.00043 0.00068 1.92226 A13 1.84086 -0.00007 0.00023 -0.00103 -0.00080 1.84006 A14 2.01506 -0.00004 0.00005 -0.00035 -0.00031 2.01475 A15 1.94386 0.00010 0.00012 0.00059 0.00071 1.94457 A16 1.89467 0.00007 0.00019 0.00045 0.00064 1.89530 A17 1.77306 0.00006 0.00010 0.00184 0.00193 1.77499 A18 1.97401 -0.00011 -0.00060 -0.00119 -0.00179 1.97222 A19 1.92144 -0.00004 -0.00005 -0.00039 -0.00044 1.92100 A20 1.86363 -0.00017 -0.00012 -0.00190 -0.00202 1.86161 A21 1.97246 0.00013 0.00025 0.00096 0.00121 1.97368 A22 1.86198 0.00005 -0.00011 0.00028 0.00017 1.86215 A23 1.92046 -0.00005 0.00001 -0.00001 0.00000 1.92046 A24 1.91989 0.00008 0.00000 0.00098 0.00098 1.92087 A25 1.94674 0.00008 0.00009 0.00063 0.00073 1.94746 A26 1.92437 -0.00011 0.00002 -0.00074 -0.00071 1.92365 A27 1.95144 -0.00015 -0.00003 -0.00107 -0.00110 1.95034 A28 1.87911 -0.00001 -0.00010 -0.00045 -0.00056 1.87856 A29 1.88935 0.00006 0.00004 0.00078 0.00081 1.89016 A30 1.86965 0.00014 -0.00002 0.00090 0.00088 1.87053 A31 1.97459 -0.00079 0.00020 -0.00262 -0.00241 1.97218 A32 1.92676 -0.00003 -0.00102 -0.00004 -0.00106 1.92570 A33 1.79566 0.00000 -0.00020 0.00108 0.00088 1.79653 D1 3.11353 0.00003 -0.00043 -0.00566 -0.00609 3.10744 D2 -1.00541 -0.00002 -0.00104 -0.00730 -0.00834 -1.01375 D3 1.10800 -0.00006 -0.00061 -0.00840 -0.00901 1.09899 D4 -1.09134 0.00001 -0.00048 -0.00614 -0.00662 -1.09795 D5 1.07292 -0.00003 -0.00108 -0.00778 -0.00886 1.06405 D6 -3.09687 -0.00007 -0.00065 -0.00888 -0.00954 -3.10640 D7 0.99420 0.00001 -0.00049 -0.00605 -0.00654 0.98766 D8 -3.12474 -0.00003 -0.00110 -0.00769 -0.00879 -3.13353 D9 -1.01134 -0.00007 -0.00067 -0.00879 -0.00946 -1.02079 D10 -0.99736 -0.00014 0.00051 -0.01422 -0.01372 -1.01107 D11 -3.08884 -0.00015 0.00008 -0.01385 -0.01377 -3.10261 D12 0.91206 -0.00006 0.00079 -0.01237 -0.01158 0.90048 D13 1.18442 -0.00007 0.00000 -0.01475 -0.01475 1.16967 D14 -0.90707 -0.00008 -0.00043 -0.01437 -0.01480 -0.92187 D15 3.09383 0.00001 0.00028 -0.01289 -0.01262 3.08122 D16 -3.07357 0.00009 0.00020 -0.01156 -0.01136 -3.08493 D17 1.11813 0.00007 -0.00022 -0.01119 -0.01141 1.10672 D18 -1.16415 0.00016 0.00048 -0.00971 -0.00923 -1.17338 D19 2.54789 0.00007 0.00100 0.01351 0.01452 2.56241 D20 0.47826 0.00004 0.00116 0.01240 0.01356 0.49181 D21 -1.58644 0.00009 0.00137 0.01212 0.01349 -1.57295 D22 -1.00054 -0.00009 -0.00187 -0.01863 -0.02050 -1.02104 D23 -3.01534 -0.00003 -0.00165 -0.01772 -0.01937 -3.03471 D24 1.15463 -0.00009 -0.00172 -0.01824 -0.01996 1.13467 D25 -3.06229 -0.00002 -0.00233 -0.01742 -0.01974 -3.08203 D26 1.20610 0.00004 -0.00210 -0.01651 -0.01861 1.18748 D27 -0.90712 -0.00002 -0.00217 -0.01703 -0.01920 -0.92632 D28 1.26724 -0.00008 -0.00223 -0.01927 -0.02150 1.24573 D29 -0.74757 -0.00002 -0.00201 -0.01836 -0.02037 -0.76794 D30 -2.86078 -0.00008 -0.00208 -0.01888 -0.02096 -2.88174 D31 1.44838 -0.00021 -0.00132 -0.02107 -0.02239 1.42599 D32 -2.88206 -0.00023 -0.00097 -0.02109 -0.02206 -2.90412 D33 -0.85493 -0.00016 -0.00095 -0.02003 -0.02098 -0.87592 D34 0.95911 -0.00004 -0.00088 -0.01380 -0.01469 0.94442 D35 3.04594 -0.00007 -0.00094 -0.01445 -0.01539 3.03055 D36 -1.15926 -0.00007 -0.00097 -0.01450 -0.01547 -1.17473 D37 3.11482 -0.00004 -0.00077 -0.01363 -0.01439 3.10043 D38 -1.08154 -0.00007 -0.00082 -0.01427 -0.01509 -1.09663 D39 0.99645 -0.00007 -0.00085 -0.01432 -0.01517 0.98128 D40 -1.12191 0.00004 -0.00090 -0.01270 -0.01360 -1.13551 D41 0.96492 0.00001 -0.00095 -0.01335 -0.01430 0.95062 D42 3.04291 0.00001 -0.00098 -0.01340 -0.01438 3.02853 D43 -1.47915 -0.00010 0.00764 -0.01487 -0.00723 -1.48637 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.082182 0.001800 NO RMS Displacement 0.021464 0.001200 NO Predicted change in Energy=-2.337477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844661 -0.440311 1.436892 2 1 0 2.340604 0.489877 1.164763 3 1 0 1.545072 -0.367473 2.481790 4 1 0 2.547698 -1.264763 1.335148 5 6 0 0.621486 -0.675725 0.578277 6 1 0 0.140615 -1.621806 0.822818 7 6 0 -0.409849 0.458827 0.666141 8 1 0 -0.673911 0.531069 1.726666 9 6 0 -1.685293 0.247105 -0.138465 10 1 0 -1.444538 0.111662 -1.191144 11 1 0 -2.258732 1.171917 -0.064703 12 6 0 -2.519536 -0.926628 0.361660 13 1 0 -2.740835 -0.836957 1.427216 14 1 0 -3.469051 -0.967195 -0.170224 15 1 0 -2.016661 -1.879294 0.195576 16 8 0 1.103920 -0.810135 -0.789729 17 8 0 0.395592 -1.639218 -1.499352 18 1 0 1.160720 1.524383 -1.176746 19 8 0 0.191224 1.726364 0.431591 20 8 0 0.325841 1.958669 -0.965133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088698 0.000000 3 H 1.089436 1.761385 0.000000 4 H 1.088272 1.775016 1.767817 0.000000 5 C 1.512876 2.158231 2.138081 2.151769 0.000000 6 H 2.162589 3.068564 2.509590 2.486768 1.089085 7 C 2.546629 2.795457 2.793039 3.487897 1.535768 8 H 2.714913 3.066713 2.510274 3.709052 2.110261 9 C 3.926177 4.238536 4.204605 4.730275 2.585840 10 H 4.246184 4.474444 4.760019 4.920838 2.831835 11 H 4.657456 4.809434 4.829417 5.567654 3.481790 12 C 4.520933 5.125663 4.618294 5.170965 3.158464 13 H 4.602629 5.258364 4.438642 5.306607 3.471584 14 H 5.576376 6.136558 5.703883 6.209345 4.168658 15 H 4.303643 5.053519 4.494254 4.744433 2.924869 16 O 2.375565 2.653199 3.330676 2.608886 1.456794 17 O 3.486934 3.926020 4.334528 3.578571 2.301280 18 H 3.340493 2.818686 4.136632 4.001582 2.865546 19 O 2.904989 2.585783 3.228060 3.913596 2.444724 20 O 3.719091 3.279188 4.333443 4.540755 3.067499 6 7 8 9 10 6 H 0.000000 7 C 2.157914 0.000000 8 H 2.472906 1.095290 0.000000 9 C 2.784032 1.522818 2.140618 0.000000 10 H 3.094133 2.154208 3.046865 1.088320 0.000000 11 H 3.788066 2.112107 2.476156 1.090665 1.748119 12 C 2.787891 2.542237 2.719274 1.524380 2.155195 13 H 3.046972 2.773407 2.496666 2.177319 3.071819 14 H 3.800570 3.477321 3.695375 2.158084 2.510948 15 H 2.261320 2.875775 3.155481 2.177834 2.492834 16 O 2.046234 2.453838 3.360321 3.053131 2.739613 17 O 2.336191 3.120880 4.032515 3.120947 2.558643 18 H 3.864890 2.645436 3.575241 3.287744 2.963674 19 O 3.371329 1.422305 1.963265 2.456519 2.813583 20 O 4.006354 2.334913 3.206763 2.767217 2.568416 11 12 13 14 15 11 H 0.000000 12 C 2.157243 0.000000 13 H 2.548298 1.091981 0.000000 14 H 2.460042 1.089094 1.760419 0.000000 15 H 3.071845 1.089972 1.768568 1.753617 0.000000 16 O 3.970091 3.803774 4.438210 4.617415 3.442666 17 O 4.123850 3.531165 4.364127 4.141699 2.957936 18 H 3.612966 4.681713 5.251541 5.353114 4.854280 19 O 2.560469 3.793609 4.019807 4.584218 4.234527 20 O 2.847765 4.263975 4.789922 4.857341 4.643761 16 17 18 19 20 16 O 0.000000 17 O 1.301027 0.000000 18 H 2.367062 3.270760 0.000000 19 O 2.959470 3.885544 1.888774 0.000000 20 O 2.881397 3.638000 0.964577 1.422295 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899459 -0.537826 1.333233 2 1 0 2.477682 0.305489 0.959415 3 1 0 1.682016 -0.355507 2.385064 4 1 0 2.496164 -1.444585 1.255353 5 6 0 0.601801 -0.688254 0.570180 6 1 0 0.034837 -1.551063 0.916906 7 6 0 -0.286207 0.563359 0.629258 8 1 0 -0.467435 0.742016 1.694574 9 6 0 -1.629313 0.446428 -0.078816 10 1 0 -1.477799 0.208484 -1.129942 11 1 0 -2.088114 1.435301 -0.044421 12 6 0 -2.554859 -0.581877 0.561252 13 1 0 -2.691385 -0.390639 1.627653 14 1 0 -3.536931 -0.548187 0.091649 15 1 0 -2.175451 -1.596629 0.441385 16 8 0 0.971481 -0.976263 -0.809181 17 8 0 0.127190 -1.764721 -1.407661 18 1 0 1.265378 1.301506 -1.382222 19 8 0 0.436938 1.731091 0.259914 20 8 0 0.501359 1.845248 -1.156328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6038848 1.4634296 1.1779708 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 516.6440761867 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 = 516.6310671312 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.003504 -0.003983 0.017971 Ang= 2.15 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) = -497.860271330 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 6 -0.000058062 -0.000087103 0.000014774 2 1 -0.000053751 -0.000070168 0.000008096 3 1 0.000047508 0.000068498 -0.000059440 4 1 -0.000072869 0.000050511 -0.000011158 5 6 -0.000144292 0.000149875 0.000052323 6 1 0.000134355 0.000098743 -0.000054363 7 6 0.000073049 -0.000317244 -0.000378191 8 1 0.000124572 0.000119496 -0.000091256 9 6 -0.000168469 -0.000080967 0.000048925 10 1 0.000090915 0.000026886 0.000172872 11 1 0.000043227 -0.000043158 0.000053985 12 6 -0.000028891 -0.000096720 -0.000049076 13 1 0.000001581 0.000001094 -0.000049911 14 1 0.000038751 0.000092840 0.000085145 15 1 -0.000025423 0.000196137 -0.000004261 16 8 0.000487993 -0.000088548 0.000476728 17 8 -0.000238649 -0.000345734 -0.000421432 18 1 -0.000199814 0.000106564 0.000108415 19 8 -0.000170584 0.000058951 0.000729895 20 8 0.000118851 0.000160048 -0.000632070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729895 RMS 0.000202107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580276 RMS 0.000174005 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.12D-05 DEPred=-2.34D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-02 DXNew= 1.1380D+00 2.9638D-01 Trust test= 9.08D-01 RLast= 9.88D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00182 0.00252 0.00325 0.00450 0.00675 Eigenvalues --- 0.00741 0.01285 0.03448 0.03896 0.03942 Eigenvalues --- 0.04732 0.04832 0.05279 0.05337 0.05556 Eigenvalues --- 0.05610 0.05815 0.07788 0.07832 0.08340 Eigenvalues --- 0.12257 0.14995 0.15983 0.16000 0.16000 Eigenvalues --- 0.16015 0.16106 0.16257 0.16907 0.18307 Eigenvalues --- 0.19903 0.20905 0.21784 0.26195 0.28539 Eigenvalues --- 0.28920 0.29157 0.29843 0.32260 0.33700 Eigenvalues --- 0.33908 0.34052 0.34135 0.34163 0.34248 Eigenvalues --- 0.34330 0.34373 0.34462 0.34930 0.37211 Eigenvalues --- 0.39867 0.43906 0.52230 0.58763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.22959541D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81727 0.25186 -0.06913 Iteration 1 RMS(Cart)= 0.00817518 RMS(Int)= 0.00004476 Iteration 2 RMS(Cart)= 0.00004775 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 -0.00009 -0.00008 0.00017 0.00009 2.05743 R2 2.05874 -0.00007 -0.00004 0.00013 0.00009 2.05883 R3 2.05654 -0.00008 -0.00005 0.00013 0.00009 2.05662 R4 2.85892 -0.00015 0.00011 -0.00009 0.00002 2.85894 R5 2.05807 -0.00016 -0.00012 0.00026 0.00014 2.05821 R6 2.90218 0.00024 0.00024 0.00053 0.00078 2.90296 R7 2.75294 0.00007 0.00027 -0.00083 -0.00056 2.75239 R8 2.06980 -0.00011 -0.00002 -0.00002 -0.00003 2.06976 R9 2.87771 -0.00011 0.00004 -0.00005 -0.00001 2.87770 R10 2.68777 0.00015 -0.00007 -0.00004 -0.00011 2.68766 R11 2.05663 -0.00015 -0.00001 -0.00004 -0.00005 2.05658 R12 2.06106 -0.00006 -0.00008 0.00037 0.00029 2.06135 R13 2.88066 -0.00015 0.00008 -0.00018 -0.00011 2.88055 R14 2.06355 -0.00005 -0.00008 0.00034 0.00026 2.06381 R15 2.05809 -0.00008 -0.00006 0.00019 0.00013 2.05822 R16 2.05975 -0.00018 -0.00004 -0.00015 -0.00019 2.05956 R17 2.45858 0.00058 -0.00009 0.00074 0.00065 2.45923 R18 1.82279 -0.00025 -0.00020 0.00038 0.00017 1.82296 R19 2.68775 0.00055 -0.00024 0.00089 0.00064 2.68839 A1 1.88377 -0.00003 0.00007 -0.00080 -0.00073 1.88303 A2 1.90671 0.00003 -0.00001 -0.00011 -0.00012 1.90658 A3 1.93842 -0.00004 -0.00014 0.00054 0.00039 1.93881 A4 1.89438 0.00001 -0.00012 0.00052 0.00040 1.89478 A5 1.90965 0.00007 0.00011 0.00025 0.00036 1.91001 A6 1.92982 -0.00004 0.00009 -0.00040 -0.00030 1.92952 A7 1.94414 0.00010 -0.00022 -0.00072 -0.00095 1.94319 A8 1.97744 -0.00023 0.00012 -0.00072 -0.00060 1.97683 A9 1.85413 -0.00027 0.00041 -0.00181 -0.00140 1.85273 A10 1.90963 -0.00004 0.00007 -0.00136 -0.00129 1.90834 A11 1.85139 -0.00013 -0.00045 0.00092 0.00047 1.85185 A12 1.92226 0.00058 0.00005 0.00393 0.00398 1.92624 A13 1.84006 -0.00024 0.00030 -0.00274 -0.00244 1.83762 A14 2.01475 0.00026 0.00009 0.00211 0.00220 2.01695 A15 1.94457 0.00035 -0.00005 0.00351 0.00346 1.94803 A16 1.89530 0.00003 0.00001 -0.00089 -0.00088 1.89442 A17 1.77499 -0.00012 -0.00029 -0.00216 -0.00245 1.77254 A18 1.97222 -0.00033 -0.00007 -0.00079 -0.00087 1.97135 A19 1.92100 -0.00013 0.00005 -0.00073 -0.00068 1.92032 A20 1.86161 -0.00009 0.00029 -0.00177 -0.00148 1.86013 A21 1.97368 0.00020 -0.00006 0.00119 0.00113 1.97481 A22 1.86215 0.00006 -0.00010 0.00045 0.00035 1.86250 A23 1.92046 0.00002 0.00001 0.00071 0.00071 1.92117 A24 1.92087 -0.00008 -0.00018 0.00004 -0.00014 1.92072 A25 1.94746 0.00002 -0.00007 0.00035 0.00028 1.94774 A26 1.92365 -0.00004 0.00015 -0.00056 -0.00041 1.92324 A27 1.95034 -0.00009 0.00018 -0.00096 -0.00078 1.94956 A28 1.87856 -0.00001 0.00003 -0.00046 -0.00042 1.87813 A29 1.89016 0.00004 -0.00012 0.00066 0.00054 1.89070 A30 1.87053 0.00009 -0.00017 0.00102 0.00085 1.87138 A31 1.97218 0.00033 0.00057 -0.00025 0.00033 1.97250 A32 1.92570 0.00028 -0.00048 0.00028 -0.00020 1.92550 A33 1.79653 -0.00010 -0.00029 -0.00003 -0.00032 1.79621 D1 3.10744 -0.00005 0.00083 -0.00545 -0.00462 3.10282 D2 -1.01375 -0.00020 0.00084 -0.00837 -0.00753 -1.02127 D3 1.09899 0.00020 0.00124 -0.00514 -0.00390 1.09509 D4 -1.09795 -0.00006 0.00089 -0.00595 -0.00505 -1.10301 D5 1.06405 -0.00022 0.00091 -0.00887 -0.00796 1.05609 D6 -3.10640 0.00019 0.00131 -0.00565 -0.00433 -3.11074 D7 0.98766 -0.00003 0.00087 -0.00539 -0.00452 0.98313 D8 -3.13353 -0.00018 0.00088 -0.00831 -0.00743 -3.14096 D9 -1.02079 0.00022 0.00129 -0.00509 -0.00380 -1.02460 D10 -1.01107 0.00004 0.00284 -0.00507 -0.00223 -1.01330 D11 -3.10261 0.00002 0.00257 -0.00327 -0.00069 -3.10330 D12 0.90048 -0.00007 0.00263 -0.00746 -0.00483 0.89564 D13 1.16967 -0.00002 0.00269 -0.00760 -0.00490 1.16477 D14 -0.92187 -0.00005 0.00242 -0.00579 -0.00336 -0.92523 D15 3.08122 -0.00014 0.00249 -0.00999 -0.00750 3.07371 D16 -3.08493 0.00013 0.00221 -0.00502 -0.00281 -3.08774 D17 1.10672 0.00011 0.00194 -0.00322 -0.00127 1.10545 D18 -1.17338 0.00002 0.00200 -0.00741 -0.00541 -1.17879 D19 2.56241 0.00001 -0.00199 0.00727 0.00528 2.56769 D20 0.49181 0.00009 -0.00171 0.00853 0.00682 0.49864 D21 -1.57295 -0.00009 -0.00156 0.00756 0.00600 -1.56695 D22 -1.02104 -0.00021 0.00251 -0.01166 -0.00914 -1.03018 D23 -3.03471 -0.00017 0.00245 -0.01086 -0.00840 -3.04311 D24 1.13467 -0.00013 0.00251 -0.01042 -0.00791 1.12676 D25 -3.08203 -0.00009 0.00207 -0.00886 -0.00679 -3.08882 D26 1.18748 -0.00005 0.00201 -0.00806 -0.00605 1.18144 D27 -0.92632 -0.00002 0.00208 -0.00763 -0.00555 -0.93187 D28 1.24573 0.00022 0.00246 -0.00530 -0.00284 1.24289 D29 -0.76794 0.00026 0.00240 -0.00450 -0.00210 -0.77004 D30 -2.88174 0.00029 0.00246 -0.00406 -0.00161 -2.88335 D31 1.42599 0.00033 0.00322 0.00065 0.00387 1.42986 D32 -2.90412 0.00013 0.00339 -0.00223 0.00116 -2.90297 D33 -0.87592 -0.00006 0.00320 -0.00486 -0.00166 -0.87757 D34 0.94442 -0.00002 0.00210 -0.01262 -0.01052 0.93390 D35 3.03055 -0.00005 0.00219 -0.01335 -0.01115 3.01940 D36 -1.17473 -0.00002 0.00219 -0.01305 -0.01086 -1.18559 D37 3.10043 -0.00002 0.00212 -0.01218 -0.01006 3.09037 D38 -1.09663 -0.00005 0.00222 -0.01290 -0.01068 -1.10731 D39 0.98128 -0.00003 0.00221 -0.01260 -0.01039 0.97089 D40 -1.13551 0.00002 0.00189 -0.01118 -0.00929 -1.14480 D41 0.95062 -0.00001 0.00199 -0.01190 -0.00991 0.94070 D42 3.02853 0.00001 0.00198 -0.01160 -0.00962 3.01890 D43 -1.48637 -0.00002 0.00636 -0.00474 0.00162 -1.48475 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.038813 0.001800 NO RMS Displacement 0.008174 0.001200 NO Predicted change in Energy=-9.724949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845335 -0.439134 1.437046 2 1 0 2.346095 0.486049 1.156617 3 1 0 1.545618 -0.354305 2.481052 4 1 0 2.544495 -1.267909 1.343549 5 6 0 0.621716 -0.677197 0.579776 6 1 0 0.139625 -1.621082 0.830643 7 6 0 -0.408915 0.458783 0.664604 8 1 0 -0.672238 0.531202 1.725282 9 6 0 -1.685827 0.248811 -0.138125 10 1 0 -1.446609 0.120029 -1.191961 11 1 0 -2.259719 1.172936 -0.057367 12 6 0 -2.518219 -0.928235 0.357096 13 1 0 -2.729167 -0.850015 1.425790 14 1 0 -3.473131 -0.959830 -0.165798 15 1 0 -2.018993 -1.879784 0.175037 16 8 0 1.105850 -0.821383 -0.786320 17 8 0 0.393093 -1.648799 -1.494078 18 1 0 1.157480 1.529279 -1.177713 19 8 0 0.189816 1.727778 0.432314 20 8 0 0.322722 1.963173 -0.964404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088744 0.000000 3 H 1.089484 1.760991 0.000000 4 H 1.088318 1.775014 1.768146 0.000000 5 C 1.512888 2.158557 2.138388 2.151597 0.000000 6 H 2.161983 3.068350 2.511054 2.484191 1.089158 7 C 2.546480 2.798732 2.789407 3.487845 1.536179 8 H 2.713449 3.071767 2.504835 3.705387 2.108727 9 C 3.927280 4.241348 4.203102 4.731957 2.587977 10 H 4.249851 4.475980 4.761244 4.927889 2.837709 11 H 4.656555 4.812390 4.822513 5.567833 3.483047 12 C 4.521738 5.128449 4.621186 5.169095 3.157816 13 H 4.592931 5.255075 4.430925 5.290833 3.460350 14 H 5.579097 6.140256 5.706165 6.211672 4.171755 15 H 4.312907 5.061093 4.511235 4.750288 2.929739 16 O 2.374091 2.650017 3.329756 2.608721 1.456500 17 O 3.487662 3.924026 4.336553 3.581304 2.301554 18 H 3.344362 2.819615 4.133413 4.013082 2.871297 19 O 2.906155 2.591533 3.220342 3.917780 2.447895 20 O 3.722417 3.282478 4.328666 4.550034 3.073344 6 7 8 9 10 6 H 0.000000 7 C 2.157383 0.000000 8 H 2.468163 1.095272 0.000000 9 C 2.786985 1.522815 2.139951 0.000000 10 H 3.104599 2.153694 3.046148 1.088293 0.000000 11 H 3.788397 2.111098 2.471792 1.090817 1.748447 12 C 2.787189 2.543137 2.722046 1.524322 2.155640 13 H 3.029639 2.770546 2.495679 2.177569 3.072225 14 H 3.805543 3.477277 3.693828 2.157785 2.515134 15 H 2.270766 2.881132 3.166996 2.177151 2.489088 16 O 2.046381 2.457339 3.361432 3.059237 2.750608 17 O 2.338663 3.121703 4.031329 3.124330 2.569928 18 H 3.872247 2.644558 3.573710 3.287055 2.960991 19 O 3.372840 1.422247 1.961300 2.455765 2.810874 20 O 4.012805 2.334984 3.205447 2.766955 2.565052 11 12 13 14 15 11 H 0.000000 12 C 2.157203 0.000000 13 H 2.551954 1.092119 0.000000 14 H 2.456180 1.089162 1.760312 0.000000 15 H 3.071004 1.089871 1.768942 1.754139 0.000000 16 O 3.979414 3.801670 4.427370 4.622909 3.436431 17 O 4.130828 3.524457 4.348815 4.145684 2.942355 18 H 3.613780 4.680361 5.248361 5.353708 4.851971 19 O 2.558879 3.793880 4.019015 4.582375 4.237869 20 O 2.848893 4.263514 4.789685 4.856976 4.642227 16 17 18 19 20 16 O 0.000000 17 O 1.301369 0.000000 18 H 2.383583 3.283985 0.000000 19 O 2.970254 3.892760 1.888904 0.000000 20 O 2.898061 3.651281 0.964669 1.422636 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905783 -0.531508 1.326702 2 1 0 2.485066 0.306413 0.942407 3 1 0 1.692524 -0.337107 2.377275 4 1 0 2.499982 -1.440573 1.256242 5 6 0 0.605319 -0.686970 0.569435 6 1 0 0.040354 -1.547728 0.924649 7 6 0 -0.283898 0.564339 0.627434 8 1 0 -0.461274 0.743421 1.693308 9 6 0 -1.630178 0.446848 -0.074488 10 1 0 -1.482477 0.215235 -1.127541 11 1 0 -2.090510 1.434869 -0.032162 12 6 0 -2.550893 -0.586446 0.564376 13 1 0 -2.675136 -0.407132 1.634485 14 1 0 -3.538214 -0.544464 0.106436 15 1 0 -2.174841 -1.600271 0.428136 16 8 0 0.971824 -0.984920 -0.808350 17 8 0 0.122855 -1.772799 -1.401695 18 1 0 1.256541 1.309269 -1.388952 19 8 0 0.434165 1.734915 0.257402 20 8 0 0.492554 1.851616 -1.159236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5995275 1.4655130 1.1745928 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 516.3790752338 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 = 516.3660563069 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000852 -0.001477 -0.000764 Ang= 0.21 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) = -497.860278719 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 6 0.000004670 -0.000037044 0.000137733 2 1 -0.000086344 -0.000085605 -0.000033683 3 1 0.000062206 0.000008283 -0.000095017 4 1 -0.000073501 0.000098523 0.000006723 5 6 -0.000089039 0.000325822 0.000132826 6 1 0.000050964 0.000129459 -0.000115448 7 6 -0.000127665 -0.000266319 0.000012314 8 1 0.000030487 -0.000031024 -0.000016520 9 6 -0.000067353 0.000057019 0.000050645 10 1 -0.000005947 -0.000016003 0.000131514 11 1 0.000077498 -0.000119160 -0.000027880 12 6 -0.000028152 -0.000070967 -0.000051964 13 1 0.000029943 0.000004101 -0.000118018 14 1 0.000096728 0.000030375 0.000078323 15 1 -0.000008679 0.000126427 0.000038012 16 8 0.000106728 0.000116737 0.000131882 17 8 -0.000149417 -0.000147314 -0.000192906 18 1 -0.000215812 0.000154177 0.000115573 19 8 0.000079780 -0.000198242 0.000336874 20 8 0.000312904 -0.000079247 -0.000520982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520982 RMS 0.000139444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417728 RMS 0.000098945 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= -7.39D-06 DEPred=-9.72D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.1380D+00 1.3222D-01 Trust test= 7.60D-01 RLast= 4.41D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00247 0.00324 0.00441 0.00657 Eigenvalues --- 0.00757 0.01277 0.03445 0.03923 0.04134 Eigenvalues --- 0.04802 0.04832 0.05334 0.05390 0.05552 Eigenvalues --- 0.05614 0.05803 0.07828 0.07917 0.08360 Eigenvalues --- 0.12275 0.15488 0.15973 0.16000 0.16001 Eigenvalues --- 0.16097 0.16132 0.16284 0.16824 0.19412 Eigenvalues --- 0.20614 0.21254 0.21894 0.26541 0.28481 Eigenvalues --- 0.29002 0.29511 0.30517 0.32356 0.33743 Eigenvalues --- 0.33924 0.34086 0.34139 0.34164 0.34254 Eigenvalues --- 0.34333 0.34371 0.34461 0.35465 0.37348 Eigenvalues --- 0.40614 0.43385 0.53190 0.57753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.65547397D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90344 0.16600 -0.11415 0.04471 Iteration 1 RMS(Cart)= 0.00286889 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 -0.00010 0.00000 -0.00023 -0.00023 2.05720 R2 2.05883 -0.00011 -0.00002 -0.00020 -0.00022 2.05860 R3 2.05662 -0.00012 -0.00002 -0.00024 -0.00026 2.05636 R4 2.85894 -0.00007 -0.00012 0.00005 -0.00007 2.85888 R5 2.05821 -0.00016 0.00000 -0.00035 -0.00036 2.05785 R6 2.90296 -0.00042 -0.00024 -0.00069 -0.00093 2.90203 R7 2.75239 0.00005 -0.00005 0.00013 0.00008 2.75246 R8 2.06976 -0.00002 -0.00002 -0.00002 -0.00004 2.06972 R9 2.87770 -0.00014 -0.00007 -0.00027 -0.00034 2.87736 R10 2.68766 -0.00002 0.00006 -0.00021 -0.00015 2.68751 R11 2.05658 -0.00013 -0.00003 -0.00025 -0.00028 2.05630 R12 2.06135 -0.00014 -0.00004 -0.00023 -0.00026 2.06108 R13 2.88055 -0.00013 -0.00008 -0.00025 -0.00033 2.88022 R14 2.06381 -0.00012 -0.00003 -0.00019 -0.00022 2.06359 R15 2.05822 -0.00012 -0.00002 -0.00023 -0.00025 2.05796 R16 2.05956 -0.00012 0.00001 -0.00033 -0.00032 2.05923 R17 2.45923 0.00028 -0.00004 0.00058 0.00054 2.45977 R18 1.82296 -0.00028 0.00002 -0.00046 -0.00044 1.82252 R19 2.68839 0.00042 0.00007 0.00090 0.00096 2.68936 A1 1.88303 0.00002 0.00008 -0.00019 -0.00010 1.88293 A2 1.90658 0.00003 0.00004 -0.00013 -0.00009 1.90649 A3 1.93881 -0.00012 -0.00003 -0.00059 -0.00063 1.93819 A4 1.89478 -0.00002 0.00002 0.00015 0.00017 1.89495 A5 1.91001 0.00008 -0.00009 0.00074 0.00065 1.91065 A6 1.92952 0.00001 -0.00001 0.00003 0.00002 1.92954 A7 1.94319 0.00004 0.00022 -0.00002 0.00020 1.94339 A8 1.97683 -0.00001 -0.00002 -0.00002 -0.00004 1.97680 A9 1.85273 0.00004 -0.00002 -0.00002 -0.00004 1.85269 A10 1.90834 0.00000 0.00017 -0.00061 -0.00044 1.90790 A11 1.85185 -0.00002 0.00008 -0.00044 -0.00036 1.85149 A12 1.92624 -0.00003 -0.00045 0.00113 0.00068 1.92692 A13 1.83762 0.00004 0.00008 -0.00011 -0.00003 1.83759 A14 2.01695 0.00004 -0.00025 0.00069 0.00044 2.01739 A15 1.94803 -0.00024 -0.00034 -0.00027 -0.00060 1.94743 A16 1.89442 -0.00005 0.00005 0.00007 0.00012 1.89454 A17 1.77254 0.00003 0.00033 -0.00043 -0.00010 1.77244 A18 1.97135 0.00017 0.00021 -0.00009 0.00012 1.97147 A19 1.92032 0.00000 0.00006 -0.00049 -0.00043 1.91988 A20 1.86013 0.00003 0.00005 -0.00002 0.00004 1.86017 A21 1.97481 -0.00005 -0.00013 0.00016 0.00003 1.97483 A22 1.86250 0.00000 0.00003 0.00016 0.00018 1.86269 A23 1.92117 0.00001 -0.00007 0.00005 -0.00002 1.92115 A24 1.92072 0.00002 0.00008 0.00014 0.00022 1.92094 A25 1.94774 -0.00002 -0.00002 -0.00011 -0.00013 1.94761 A26 1.92324 0.00001 -0.00002 0.00008 0.00006 1.92330 A27 1.94956 -0.00005 0.00001 -0.00039 -0.00037 1.94919 A28 1.87813 0.00000 0.00005 -0.00018 -0.00014 1.87800 A29 1.89070 0.00002 -0.00001 0.00007 0.00006 1.89075 A30 1.87138 0.00004 -0.00001 0.00057 0.00056 1.87194 A31 1.97250 0.00010 -0.00029 0.00087 0.00058 1.97309 A32 1.92550 0.00010 0.00038 -0.00064 -0.00026 1.92525 A33 1.79621 -0.00008 0.00018 -0.00096 -0.00079 1.79542 D1 3.10282 -0.00001 0.00021 -0.00221 -0.00200 3.10082 D2 -1.02127 0.00000 0.00059 -0.00304 -0.00245 -1.02372 D3 1.09509 -0.00003 0.00001 -0.00166 -0.00165 1.09344 D4 -1.10301 -0.00002 0.00023 -0.00233 -0.00210 -1.10511 D5 1.05609 0.00000 0.00061 -0.00317 -0.00256 1.05353 D6 -3.11074 -0.00003 0.00003 -0.00179 -0.00176 -3.11249 D7 0.98313 0.00002 0.00019 -0.00167 -0.00148 0.98166 D8 -3.14096 0.00003 0.00058 -0.00250 -0.00193 3.14030 D9 -1.02460 0.00001 -0.00001 -0.00112 -0.00113 -1.02573 D10 -1.01330 0.00001 -0.00095 0.00358 0.00263 -1.01068 D11 -3.10330 0.00002 -0.00092 0.00316 0.00224 -3.10107 D12 0.89564 -0.00003 -0.00067 0.00290 0.00223 0.89788 D13 1.16477 0.00005 -0.00055 0.00308 0.00253 1.16729 D14 -0.92523 0.00005 -0.00052 0.00266 0.00214 -0.92310 D15 3.07371 0.00001 -0.00027 0.00240 0.00213 3.07585 D16 -3.08774 0.00000 -0.00060 0.00283 0.00223 -3.08551 D17 1.10545 0.00000 -0.00058 0.00241 0.00184 1.10728 D18 -1.17879 -0.00004 -0.00032 0.00215 0.00183 -1.17696 D19 2.56769 0.00005 0.00007 0.00413 0.00420 2.57188 D20 0.49864 0.00000 -0.00021 0.00437 0.00416 0.50280 D21 -1.56695 0.00003 -0.00023 0.00476 0.00453 -1.56242 D22 -1.03018 0.00008 0.00026 -0.00057 -0.00032 -1.03050 D23 -3.04311 0.00007 0.00017 -0.00051 -0.00034 -3.04345 D24 1.12676 0.00005 0.00011 -0.00076 -0.00065 1.12611 D25 -3.08882 0.00003 0.00028 -0.00092 -0.00065 -3.08946 D26 1.18144 0.00002 0.00019 -0.00086 -0.00067 1.18077 D27 -0.93187 0.00001 0.00013 -0.00111 -0.00098 -0.93285 D28 1.24289 -0.00007 -0.00027 -0.00039 -0.00066 1.24224 D29 -0.77004 -0.00008 -0.00035 -0.00032 -0.00068 -0.77072 D30 -2.88335 -0.00010 -0.00041 -0.00058 -0.00099 -2.88434 D31 1.42986 -0.00007 -0.00136 -0.00275 -0.00411 1.42575 D32 -2.90297 -0.00010 -0.00123 -0.00319 -0.00442 -2.90739 D33 -0.87757 -0.00006 -0.00089 -0.00340 -0.00429 -0.88186 D34 0.93390 0.00001 0.00037 -0.00207 -0.00170 0.93220 D35 3.01940 0.00000 0.00041 -0.00232 -0.00191 3.01748 D36 -1.18559 0.00003 0.00039 -0.00180 -0.00142 -1.18700 D37 3.09037 -0.00002 0.00030 -0.00256 -0.00226 3.08811 D38 -1.10731 -0.00003 0.00033 -0.00281 -0.00248 -1.10979 D39 0.97089 0.00000 0.00031 -0.00229 -0.00198 0.96891 D40 -1.14480 0.00000 0.00034 -0.00225 -0.00191 -1.14671 D41 0.94070 -0.00001 0.00037 -0.00250 -0.00213 0.93857 D42 3.01890 0.00002 0.00035 -0.00198 -0.00163 3.01727 D43 -1.48475 -0.00009 -0.00392 -0.00405 -0.00797 -1.49272 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.014514 0.001800 NO RMS Displacement 0.002866 0.001200 NO Predicted change in Energy=-2.078774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843941 -0.438823 1.437576 2 1 0 2.345489 0.485534 1.156310 3 1 0 1.543618 -0.352306 2.481146 4 1 0 2.542545 -1.268055 1.345570 5 6 0 0.621247 -0.676614 0.578973 6 1 0 0.138943 -1.620473 0.828703 7 6 0 -0.409523 0.458576 0.663796 8 1 0 -0.671779 0.531799 1.724661 9 6 0 -1.687001 0.248113 -0.137562 10 1 0 -1.448341 0.119268 -1.191365 11 1 0 -2.261044 1.171949 -0.056438 12 6 0 -2.518279 -0.929222 0.358308 13 1 0 -2.726655 -0.851973 1.427458 14 1 0 -3.474387 -0.960095 -0.162158 15 1 0 -2.019215 -1.880272 0.174227 16 8 0 1.106897 -0.820568 -0.786653 17 8 0 0.392203 -1.644047 -1.497571 18 1 0 1.165160 1.531302 -1.174816 19 8 0 0.189172 1.727253 0.430169 20 8 0 0.326036 1.959019 -0.967292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088622 0.000000 3 H 1.089365 1.760729 0.000000 4 H 1.088181 1.774746 1.768046 0.000000 5 C 1.512852 2.157988 2.138739 2.151478 0.000000 6 H 2.161953 3.067807 2.512355 2.483678 1.088969 7 C 2.546009 2.798819 2.788378 3.487231 1.535688 8 H 2.711710 3.070679 2.502378 3.703386 2.108265 9 C 3.926893 4.241633 4.201790 4.731544 2.587770 10 H 4.249931 4.476480 4.760413 4.928273 2.837379 11 H 4.655917 4.812698 4.820595 5.567199 3.482604 12 C 4.520428 5.127824 4.619338 5.167343 3.157393 13 H 4.589242 5.252532 4.426642 5.286237 3.458197 14 H 5.578126 6.139965 5.704108 6.210601 4.171794 15 H 4.312516 5.060846 4.511134 4.749369 2.929958 16 O 2.374060 2.648606 3.329941 2.609158 1.456541 17 O 3.489297 3.923458 4.338725 3.584520 2.302264 18 H 3.341665 2.814418 4.130044 4.010726 2.871673 19 O 2.906030 2.592074 3.219565 3.917677 2.446917 20 O 3.719821 3.280096 4.326252 4.547114 3.069958 6 7 8 9 10 6 H 0.000000 7 C 2.156491 0.000000 8 H 2.468256 1.095250 0.000000 9 C 2.785562 1.522636 2.139866 0.000000 10 H 3.102716 2.153113 3.045724 1.088145 0.000000 11 H 3.786955 2.110868 2.471410 1.090678 1.748336 12 C 2.785665 2.542864 2.722327 1.524149 2.155361 13 H 3.026673 2.769443 2.495129 2.177236 3.071746 14 H 3.804479 3.476812 3.693298 2.157573 2.515781 15 H 2.270128 2.881144 3.168203 2.176603 2.487749 16 O 2.046011 2.457548 3.361441 3.060925 2.752512 17 O 2.340138 3.120143 4.031022 3.122976 2.567225 18 H 3.873099 2.647804 3.574957 3.295040 2.970606 19 O 3.371739 1.422167 1.961136 2.455646 2.810059 20 O 4.009160 2.335129 3.206119 2.769109 2.565795 11 12 13 14 15 11 H 0.000000 12 C 2.157105 0.000000 13 H 2.552450 1.092002 0.000000 14 H 2.455400 1.089028 1.760021 0.000000 15 H 3.070462 1.089700 1.768744 1.754254 0.000000 16 O 3.980748 3.803241 4.427120 4.625757 3.437854 17 O 4.128730 3.525077 4.348615 4.147486 2.943747 18 H 3.621985 4.687469 5.253385 5.362643 4.857879 19 O 2.559044 3.793720 4.018587 4.581960 4.237536 20 O 2.853439 4.264889 4.791182 4.859288 4.641489 16 17 18 19 20 16 O 0.000000 17 O 1.301656 0.000000 18 H 2.384398 3.283972 0.000000 19 O 2.968882 3.888838 1.888631 0.000000 20 O 2.892832 3.642479 0.964436 1.423146 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901317 -0.535723 1.330752 2 1 0 2.483597 0.300215 0.947011 3 1 0 1.686397 -0.339743 2.380570 4 1 0 2.493204 -1.446282 1.262259 5 6 0 0.602562 -0.687947 0.569974 6 1 0 0.034939 -1.547737 0.922707 7 6 0 -0.284326 0.564440 0.627358 8 1 0 -0.461819 0.743986 1.693113 9 6 0 -1.630279 0.449867 -0.075283 10 1 0 -1.481988 0.218534 -1.128162 11 1 0 -2.088743 1.438592 -0.032723 12 6 0 -2.553051 -0.582206 0.562170 13 1 0 -2.676108 -0.404459 1.632559 14 1 0 -3.540502 -0.536851 0.105153 15 1 0 -2.179177 -1.596379 0.423906 16 8 0 0.972140 -0.985820 -0.807051 17 8 0 0.120738 -1.767669 -1.405493 18 1 0 1.269545 1.308727 -1.383211 19 8 0 0.436620 1.733295 0.257796 20 8 0 0.500917 1.846545 -1.159378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6012393 1.4641627 1.1760496 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 516.4427257628 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 = 516.4297070305 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000268 0.000765 0.001080 Ang= -0.15 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) = -497.860280866 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 6 0.000005480 -0.000025822 0.000003990 2 1 -0.000016067 -0.000007269 -0.000024797 3 1 0.000004624 -0.000010302 -0.000048932 4 1 -0.000011629 0.000037004 0.000004702 5 6 -0.000137144 0.000048670 0.000081713 6 1 0.000025936 -0.000009941 -0.000033729 7 6 -0.000025376 -0.000109347 -0.000050307 8 1 0.000007111 -0.000010679 -0.000003465 9 6 -0.000005868 0.000068673 0.000012475 10 1 -0.000003293 -0.000010255 0.000017729 11 1 0.000026116 -0.000039841 -0.000010284 12 6 -0.000012945 0.000000845 -0.000019576 13 1 0.000009598 -0.000002614 -0.000032041 14 1 0.000037287 -0.000007620 0.000018791 15 1 -0.000007131 0.000012079 0.000018793 16 8 0.000074045 -0.000011259 -0.000023020 17 8 -0.000019520 0.000033772 0.000090239 18 1 -0.000099073 0.000047790 0.000034714 19 8 0.000055006 -0.000004378 0.000144646 20 8 0.000092843 0.000000493 -0.000181640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181640 RMS 0.000051184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187062 RMS 0.000035657 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= -2.15D-06 DEPred=-2.08D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.1380D+00 5.1790D-02 Trust test= 1.03D+00 RLast= 1.73D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00284 0.00327 0.00446 0.00623 Eigenvalues --- 0.00748 0.01475 0.03425 0.03997 0.04112 Eigenvalues --- 0.04792 0.04841 0.05309 0.05390 0.05535 Eigenvalues --- 0.05594 0.05782 0.07799 0.07948 0.08370 Eigenvalues --- 0.12272 0.15414 0.15638 0.15997 0.16000 Eigenvalues --- 0.16032 0.16106 0.16231 0.16732 0.19399 Eigenvalues --- 0.20514 0.21373 0.21895 0.27457 0.28582 Eigenvalues --- 0.29013 0.29515 0.30391 0.32286 0.33714 Eigenvalues --- 0.33916 0.34071 0.34138 0.34152 0.34194 Eigenvalues --- 0.34311 0.34367 0.34464 0.34814 0.36846 Eigenvalues --- 0.38248 0.43113 0.52006 0.58792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.40913713D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91664 0.09713 0.00330 -0.04953 0.03245 Iteration 1 RMS(Cart)= 0.00209233 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00001 -0.00001 -0.00003 -0.00004 2.05716 R2 2.05860 -0.00005 -0.00002 -0.00012 -0.00014 2.05846 R3 2.05636 -0.00004 -0.00002 -0.00009 -0.00011 2.05626 R4 2.85888 -0.00005 -0.00011 0.00002 -0.00009 2.85878 R5 2.05785 -0.00001 -0.00001 -0.00007 -0.00008 2.05778 R6 2.90203 -0.00009 -0.00004 -0.00033 -0.00036 2.90167 R7 2.75246 -0.00005 -0.00004 0.00004 0.00000 2.75246 R8 2.06972 -0.00001 -0.00004 0.00004 0.00001 2.06973 R9 2.87736 -0.00004 -0.00006 -0.00007 -0.00013 2.87724 R10 2.68751 0.00006 0.00005 0.00011 0.00016 2.68767 R11 2.05630 -0.00002 -0.00003 -0.00004 -0.00007 2.05623 R12 2.06108 -0.00005 -0.00002 -0.00012 -0.00014 2.06094 R13 2.88022 -0.00002 -0.00007 0.00002 -0.00005 2.88017 R14 2.06359 -0.00003 -0.00002 -0.00008 -0.00010 2.06349 R15 2.05796 -0.00004 -0.00002 -0.00011 -0.00012 2.05784 R16 2.05923 -0.00002 -0.00001 -0.00007 -0.00008 2.05916 R17 2.45977 -0.00006 -0.00005 0.00015 0.00010 2.45988 R18 1.82252 -0.00012 0.00000 -0.00023 -0.00023 1.82229 R19 2.68936 0.00015 0.00000 0.00062 0.00063 2.68998 A1 1.88293 0.00002 0.00005 0.00006 0.00011 1.88303 A2 1.90649 0.00000 0.00003 -0.00011 -0.00007 1.90642 A3 1.93819 -0.00004 0.00000 -0.00038 -0.00038 1.93781 A4 1.89495 0.00000 0.00002 0.00005 0.00007 1.89502 A5 1.91065 -0.00001 -0.00008 0.00021 0.00013 1.91079 A6 1.92954 0.00002 -0.00002 0.00017 0.00015 1.92969 A7 1.94339 0.00002 0.00005 0.00023 0.00028 1.94368 A8 1.97680 0.00000 -0.00006 0.00010 0.00004 1.97684 A9 1.85269 -0.00003 -0.00006 -0.00026 -0.00031 1.85237 A10 1.90790 0.00001 0.00011 0.00013 0.00025 1.90815 A11 1.85149 -0.00002 0.00002 -0.00043 -0.00041 1.85108 A12 1.92692 0.00002 -0.00007 0.00018 0.00011 1.92703 A13 1.83759 -0.00001 -0.00012 -0.00007 -0.00018 1.83741 A14 2.01739 -0.00001 -0.00003 0.00016 0.00013 2.01752 A15 1.94743 -0.00001 0.00007 -0.00019 -0.00012 1.94731 A16 1.89454 0.00001 -0.00007 0.00020 0.00013 1.89467 A17 1.77244 -0.00001 -0.00002 -0.00014 -0.00016 1.77228 A18 1.97147 0.00002 0.00013 0.00001 0.00014 1.97161 A19 1.91988 0.00001 0.00004 -0.00018 -0.00015 1.91973 A20 1.86017 0.00002 -0.00002 0.00022 0.00020 1.86037 A21 1.97483 -0.00003 -0.00004 -0.00009 -0.00013 1.97470 A22 1.86269 0.00000 0.00003 0.00004 0.00007 1.86275 A23 1.92115 0.00000 0.00001 -0.00013 -0.00013 1.92103 A24 1.92094 0.00001 0.00000 0.00017 0.00017 1.92111 A25 1.94761 -0.00001 0.00000 -0.00007 -0.00007 1.94754 A26 1.92330 0.00001 -0.00003 0.00015 0.00012 1.92341 A27 1.94919 0.00001 0.00001 -0.00002 -0.00001 1.94918 A28 1.87800 0.00000 0.00003 -0.00004 -0.00002 1.87798 A29 1.89075 -0.00001 0.00001 -0.00011 -0.00011 1.89064 A30 1.87194 -0.00001 -0.00001 0.00011 0.00009 1.87203 A31 1.97309 -0.00019 -0.00015 -0.00033 -0.00047 1.97261 A32 1.92525 0.00004 0.00032 -0.00031 0.00001 1.92526 A33 1.79542 -0.00002 0.00014 -0.00044 -0.00030 1.79512 D1 3.10082 -0.00002 0.00013 -0.00066 -0.00053 3.10029 D2 -1.02372 0.00001 0.00028 -0.00023 0.00005 -1.02367 D3 1.09344 0.00001 0.00012 -0.00012 0.00000 1.09343 D4 -1.10511 -0.00002 0.00014 -0.00069 -0.00055 -1.10566 D5 1.05353 0.00001 0.00029 -0.00025 0.00003 1.05357 D6 -3.11249 0.00001 0.00013 -0.00015 -0.00002 -3.11251 D7 0.98166 -0.00001 0.00010 -0.00039 -0.00029 0.98137 D8 3.14030 0.00002 0.00025 0.00004 0.00029 3.14059 D9 -1.02573 0.00002 0.00009 0.00015 0.00024 -1.02549 D10 -1.01068 -0.00002 -0.00064 -0.00221 -0.00285 -1.01353 D11 -3.10107 -0.00003 -0.00046 -0.00251 -0.00297 -3.10403 D12 0.89788 -0.00004 -0.00069 -0.00249 -0.00318 0.89469 D13 1.16729 0.00001 -0.00053 -0.00174 -0.00227 1.16503 D14 -0.92310 0.00001 -0.00035 -0.00203 -0.00238 -0.92547 D15 3.07585 -0.00001 -0.00058 -0.00201 -0.00259 3.07325 D16 -3.08551 0.00001 -0.00048 -0.00208 -0.00256 -3.08807 D17 1.10728 0.00000 -0.00030 -0.00237 -0.00267 1.10461 D18 -1.17696 -0.00001 -0.00053 -0.00235 -0.00289 -1.17985 D19 2.57188 0.00001 -0.00034 0.00214 0.00180 2.57369 D20 0.50280 0.00002 -0.00038 0.00221 0.00183 0.50463 D21 -1.56242 0.00000 -0.00049 0.00221 0.00172 -1.56070 D22 -1.03050 0.00000 0.00013 -0.00002 0.00011 -1.03039 D23 -3.04345 -0.00001 0.00009 -0.00009 0.00000 -3.04345 D24 1.12611 -0.00001 0.00014 -0.00040 -0.00026 1.12585 D25 -3.08946 0.00001 0.00034 -0.00017 0.00017 -3.08929 D26 1.18077 0.00001 0.00031 -0.00025 0.00006 1.18083 D27 -0.93285 0.00000 0.00035 -0.00055 -0.00020 -0.93306 D28 1.24224 0.00001 0.00034 -0.00013 0.00021 1.24244 D29 -0.77072 0.00000 0.00030 -0.00021 0.00009 -0.77062 D30 -2.88434 -0.00001 0.00035 -0.00051 -0.00017 -2.88451 D31 1.42575 0.00003 0.00042 0.00075 0.00117 1.42692 D32 -2.90739 0.00001 0.00031 0.00053 0.00084 -2.90655 D33 -0.88186 0.00003 0.00027 0.00069 0.00096 -0.88090 D34 0.93220 0.00001 0.00002 0.00081 0.00083 0.93303 D35 3.01748 0.00001 0.00003 0.00081 0.00084 3.01832 D36 -1.18700 0.00001 0.00000 0.00102 0.00103 -1.18598 D37 3.08811 -0.00001 0.00004 0.00041 0.00045 3.08855 D38 -1.10979 0.00000 0.00006 0.00040 0.00045 -1.10934 D39 0.96891 0.00000 0.00003 0.00062 0.00064 0.96955 D40 -1.14671 0.00000 0.00008 0.00047 0.00055 -1.14616 D41 0.93857 0.00000 0.00009 0.00047 0.00056 0.93913 D42 3.01727 0.00001 0.00006 0.00069 0.00075 3.01802 D43 -1.49272 0.00000 -0.00180 0.00043 -0.00137 -1.49409 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008394 0.001800 NO RMS Displacement 0.002092 0.001200 NO Predicted change in Energy=-4.144474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844726 -0.438011 1.436422 2 1 0 2.345552 0.485970 1.152722 3 1 0 1.546091 -0.349874 2.480262 4 1 0 2.543385 -1.267140 1.344576 5 6 0 0.620818 -0.677121 0.580007 6 1 0 0.139005 -1.620771 0.831298 7 6 0 -0.409724 0.458040 0.664505 8 1 0 -0.672553 0.530798 1.725263 9 6 0 -1.686639 0.248270 -0.137801 10 1 0 -1.447120 0.119759 -1.191413 11 1 0 -2.260627 1.172058 -0.056781 12 6 0 -2.518216 -0.929328 0.356859 13 1 0 -2.727865 -0.852235 1.425718 14 1 0 -3.473653 -0.960459 -0.164687 15 1 0 -2.018617 -1.880174 0.173417 16 8 0 1.104891 -0.823088 -0.785962 17 8 0 0.387761 -1.646167 -1.494987 18 1 0 1.165845 1.533137 -1.172988 19 8 0 0.189564 1.726754 0.432087 20 8 0 0.326401 1.959952 -0.965476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088602 0.000000 3 H 1.089291 1.760720 0.000000 4 H 1.088124 1.774638 1.767981 0.000000 5 C 1.512802 2.157659 2.138736 2.151499 0.000000 6 H 2.162077 3.067657 2.512798 2.483858 1.088928 7 C 2.545841 2.798336 2.788353 3.487061 1.535496 8 H 2.712695 3.072259 2.503595 3.704020 2.107959 9 C 3.926793 4.240344 4.202687 4.731491 2.587655 10 H 4.248868 4.473639 4.760364 4.927358 2.837132 11 H 4.655739 4.811497 4.821200 5.567048 3.482483 12 C 4.521296 5.127642 4.622034 5.168124 3.157046 13 H 4.591327 5.254035 4.430703 5.288175 3.458261 14 H 5.578679 6.139289 5.706698 6.211012 4.171276 15 H 4.312822 5.060005 4.513369 4.749662 2.929039 16 O 2.373738 2.647899 3.329687 2.608762 1.456539 17 O 3.489347 3.922922 4.338745 3.585176 2.301948 18 H 3.339959 2.810195 4.127536 4.009650 2.873202 19 O 2.904214 2.589816 3.216764 3.916185 2.446728 20 O 3.718151 3.276638 4.323893 4.545930 3.070725 6 7 8 9 10 6 H 0.000000 7 C 2.156473 0.000000 8 H 2.467194 1.095254 0.000000 9 C 2.786655 1.522567 2.139907 0.000000 10 H 3.104287 2.152918 3.045637 1.088109 0.000000 11 H 3.787719 2.110905 2.471614 1.090601 1.748289 12 C 2.786398 2.542671 2.722310 1.524121 2.155220 13 H 3.027032 2.769484 2.495358 2.177121 3.071555 14 H 3.805167 3.476688 3.693497 2.157584 2.515526 15 H 2.270558 2.880443 3.167476 2.176543 2.487790 16 O 2.045670 2.457479 3.361334 3.059503 2.750657 17 O 2.339685 3.118826 4.029076 3.119932 2.564652 18 H 3.875396 2.648515 3.575507 3.295324 2.970786 19 O 3.371624 1.422251 1.961087 2.455774 2.810146 20 O 4.010622 2.335478 3.206317 2.768977 2.565685 11 12 13 14 15 11 H 0.000000 12 C 2.157144 0.000000 13 H 2.552230 1.091950 0.000000 14 H 2.455749 1.088962 1.759915 0.000000 15 H 3.070453 1.089660 1.768601 1.754229 0.000000 16 O 3.979827 3.800557 4.425200 4.622545 3.434261 17 O 4.126110 3.519644 4.343727 4.141306 2.937514 18 H 3.621741 4.687907 5.253975 5.362801 4.858426 19 O 2.559320 3.793745 4.018691 4.582184 4.237087 20 O 2.852932 4.264781 4.791111 4.859061 4.641418 16 17 18 19 20 16 O 0.000000 17 O 1.301711 0.000000 18 H 2.388577 3.288932 0.000000 19 O 2.970380 3.889664 1.888618 0.000000 20 O 2.895441 3.645303 0.964312 1.423477 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902976 -0.539409 1.326445 2 1 0 2.486254 0.294007 0.938812 3 1 0 1.692084 -0.340513 2.376454 4 1 0 2.492104 -1.451687 1.257966 5 6 0 0.601440 -0.689357 0.570079 6 1 0 0.032391 -1.546892 0.925862 7 6 0 -0.281403 0.565652 0.627420 8 1 0 -0.457402 0.746197 1.693257 9 6 0 -1.628166 0.455093 -0.074163 10 1 0 -1.481232 0.222701 -1.126962 11 1 0 -2.083560 1.445162 -0.031833 12 6 0 -2.553493 -0.573999 0.564339 13 1 0 -2.675725 -0.395036 1.634567 14 1 0 -3.540924 -0.526471 0.107656 15 1 0 -2.182268 -1.589219 0.426934 16 8 0 0.966256 -0.991280 -0.807331 17 8 0 0.109393 -1.770231 -1.401866 18 1 0 1.272934 1.305962 -1.385192 19 8 0 0.443171 1.732090 0.256996 20 8 0 0.505833 1.845409 -1.160579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6014506 1.4654516 1.1756405 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 516.4681702718 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 = 516.4551486153 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000441 -0.000800 0.001683 Ang= 0.22 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) = -497.860281170 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 6 -0.000004008 -0.000001519 -0.000008882 2 1 0.000002979 0.000000374 0.000003902 3 1 -0.000003562 0.000004406 -0.000004688 4 1 -0.000005202 -0.000001995 -0.000000815 5 6 -0.000032075 -0.000009063 -0.000001515 6 1 -0.000001248 -0.000012197 0.000018198 7 6 -0.000008728 -0.000021847 0.000002080 8 1 -0.000007770 -0.000004014 0.000001656 9 6 0.000012612 0.000014059 0.000003001 10 1 -0.000003510 -0.000002172 -0.000006441 11 1 0.000002541 -0.000004284 0.000002389 12 6 -0.000002090 0.000008883 0.000014014 13 1 -0.000003010 0.000003571 0.000004628 14 1 0.000003495 -0.000003627 -0.000006325 15 1 0.000001086 -0.000001451 -0.000004983 16 8 0.000005268 -0.000039514 -0.000070324 17 8 0.000042038 0.000055659 0.000064808 18 1 0.000001239 -0.000000076 -0.000003474 19 8 -0.000000241 0.000037998 -0.000044405 20 8 0.000000186 -0.000023191 0.000037178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070324 RMS 0.000020108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093382 RMS 0.000013747 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= -3.04D-07 DEPred=-4.14D-07 R= 7.33D-01 Trust test= 7.33D-01 RLast= 9.41D-03 DXMaxT set to 6.77D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00310 0.00336 0.00434 0.00591 Eigenvalues --- 0.00746 0.01501 0.03468 0.04025 0.04159 Eigenvalues --- 0.04806 0.04855 0.05354 0.05429 0.05572 Eigenvalues --- 0.05586 0.05783 0.07801 0.07992 0.08369 Eigenvalues --- 0.12275 0.14803 0.15794 0.15988 0.16005 Eigenvalues --- 0.16045 0.16111 0.16263 0.16630 0.19469 Eigenvalues --- 0.20269 0.21424 0.21875 0.27219 0.28732 Eigenvalues --- 0.28996 0.29542 0.30753 0.32034 0.33745 Eigenvalues --- 0.33881 0.33927 0.34107 0.34154 0.34184 Eigenvalues --- 0.34301 0.34367 0.34450 0.35073 0.37778 Eigenvalues --- 0.39097 0.43086 0.51512 0.59938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.26114283D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84992 0.17027 -0.02362 -0.00084 0.00427 Iteration 1 RMS(Cart)= 0.00086973 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R2 2.05846 0.00000 0.00001 -0.00004 -0.00003 2.05843 R3 2.05626 0.00000 0.00001 -0.00002 -0.00002 2.05624 R4 2.85878 -0.00002 0.00001 -0.00006 -0.00006 2.85873 R5 2.05778 0.00002 0.00000 0.00003 0.00003 2.05781 R6 2.90167 0.00001 0.00003 -0.00003 0.00000 2.90167 R7 2.75246 0.00002 0.00001 0.00002 0.00003 2.75249 R8 2.06973 0.00000 0.00000 0.00001 0.00001 2.06974 R9 2.87724 -0.00002 0.00001 -0.00007 -0.00006 2.87718 R10 2.68767 0.00002 -0.00003 0.00007 0.00005 2.68771 R11 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R12 2.06094 0.00000 0.00001 -0.00004 -0.00003 2.06091 R13 2.88017 0.00000 0.00000 -0.00001 -0.00001 2.88016 R14 2.06349 0.00001 0.00000 0.00000 0.00000 2.06349 R15 2.05784 0.00000 0.00001 -0.00003 -0.00002 2.05782 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.45988 -0.00009 -0.00001 -0.00014 -0.00015 2.45972 R18 1.82229 0.00000 0.00002 -0.00005 -0.00003 1.82225 R19 2.68998 -0.00004 -0.00008 0.00002 -0.00006 2.68992 A1 1.88303 0.00000 -0.00001 0.00002 0.00001 1.88304 A2 1.90642 0.00000 0.00001 -0.00001 0.00000 1.90642 A3 1.93781 0.00001 0.00004 -0.00002 0.00001 1.93782 A4 1.89502 0.00001 -0.00001 0.00004 0.00003 1.89504 A5 1.91079 0.00000 -0.00001 -0.00002 -0.00002 1.91076 A6 1.92969 -0.00001 -0.00002 -0.00001 -0.00003 1.92967 A7 1.94368 0.00000 -0.00004 -0.00003 -0.00007 1.94361 A8 1.97684 0.00001 0.00000 -0.00002 -0.00003 1.97682 A9 1.85237 -0.00002 0.00006 -0.00024 -0.00018 1.85219 A10 1.90815 0.00000 -0.00003 0.00011 0.00008 1.90823 A11 1.85108 0.00001 0.00004 0.00008 0.00012 1.85120 A12 1.92703 0.00001 -0.00002 0.00010 0.00008 1.92711 A13 1.83741 0.00000 0.00004 -0.00005 -0.00001 1.83739 A14 2.01752 0.00002 -0.00002 0.00009 0.00007 2.01759 A15 1.94731 0.00000 -0.00001 0.00002 0.00001 1.94732 A16 1.89467 -0.00001 -0.00002 -0.00008 -0.00009 1.89458 A17 1.77228 0.00001 0.00002 0.00005 0.00007 1.77235 A18 1.97161 -0.00001 -0.00001 -0.00004 -0.00005 1.97157 A19 1.91973 0.00001 0.00002 0.00005 0.00006 1.91980 A20 1.86037 0.00000 -0.00002 0.00001 0.00000 1.86037 A21 1.97470 -0.00001 0.00001 -0.00007 -0.00006 1.97464 A22 1.86275 0.00000 -0.00001 0.00002 0.00002 1.86277 A23 1.92103 0.00000 0.00002 0.00000 0.00002 1.92104 A24 1.92111 0.00000 -0.00002 -0.00001 -0.00003 1.92108 A25 1.94754 0.00000 0.00000 0.00001 0.00002 1.94756 A26 1.92341 0.00000 -0.00001 0.00002 0.00000 1.92342 A27 1.94918 0.00000 0.00000 -0.00003 -0.00002 1.94915 A28 1.87798 0.00000 0.00000 0.00002 0.00003 1.87801 A29 1.89064 0.00000 0.00001 0.00001 0.00002 1.89066 A30 1.87203 0.00000 -0.00001 -0.00003 -0.00004 1.87199 A31 1.97261 -0.00004 0.00009 -0.00027 -0.00018 1.97243 A32 1.92526 -0.00003 0.00000 -0.00007 -0.00007 1.92518 A33 1.79512 0.00001 0.00003 0.00001 0.00004 1.79516 D1 3.10029 0.00000 0.00008 -0.00023 -0.00015 3.10014 D2 -1.02367 0.00000 0.00000 -0.00012 -0.00012 -1.02379 D3 1.09343 0.00000 0.00002 -0.00017 -0.00015 1.09328 D4 -1.10566 0.00000 0.00009 -0.00023 -0.00015 -1.10580 D5 1.05357 0.00000 0.00001 -0.00012 -0.00012 1.05345 D6 -3.11251 0.00000 0.00002 -0.00017 -0.00015 -3.11266 D7 0.98137 0.00000 0.00006 -0.00020 -0.00014 0.98122 D8 3.14059 0.00000 -0.00002 -0.00009 -0.00011 3.14048 D9 -1.02549 0.00000 -0.00001 -0.00014 -0.00015 -1.02563 D10 -1.01353 0.00000 0.00055 0.00045 0.00100 -1.01254 D11 -3.10403 0.00000 0.00055 0.00053 0.00108 -3.10295 D12 0.89469 0.00001 0.00059 0.00049 0.00107 0.89577 D13 1.16503 -0.00001 0.00047 0.00048 0.00095 1.16598 D14 -0.92547 0.00000 0.00047 0.00056 0.00103 -0.92444 D15 3.07325 0.00000 0.00051 0.00052 0.00103 3.07428 D16 -3.08807 0.00001 0.00049 0.00070 0.00119 -3.08689 D17 1.10461 0.00002 0.00049 0.00078 0.00127 1.10588 D18 -1.17985 0.00002 0.00053 0.00074 0.00127 -1.17858 D19 2.57369 0.00000 -0.00027 0.00052 0.00026 2.57395 D20 0.50463 0.00001 -0.00027 0.00064 0.00037 0.50500 D21 -1.56070 0.00000 -0.00025 0.00041 0.00016 -1.56054 D22 -1.03039 0.00000 0.00010 0.00019 0.00028 -1.03010 D23 -3.04345 0.00000 0.00010 0.00013 0.00024 -3.04322 D24 1.12585 0.00000 0.00014 0.00017 0.00031 1.12616 D25 -3.08929 0.00000 0.00007 0.00025 0.00032 -3.08897 D26 1.18083 0.00000 0.00008 0.00019 0.00027 1.18110 D27 -0.93306 0.00000 0.00011 0.00024 0.00035 -0.93271 D28 1.24244 0.00000 0.00006 0.00026 0.00032 1.24276 D29 -0.77062 0.00000 0.00007 0.00020 0.00027 -0.77035 D30 -2.88451 0.00000 0.00010 0.00024 0.00034 -2.88416 D31 1.42692 0.00000 -0.00018 -0.00002 -0.00019 1.42673 D32 -2.90655 0.00000 -0.00012 -0.00004 -0.00017 -2.90672 D33 -0.88090 -0.00001 -0.00014 -0.00012 -0.00026 -0.88116 D34 0.93303 0.00000 -0.00006 0.00039 0.00033 0.93336 D35 3.01832 0.00000 -0.00006 0.00043 0.00037 3.01870 D36 -1.18598 0.00000 -0.00008 0.00039 0.00031 -1.18567 D37 3.08855 0.00000 -0.00002 0.00040 0.00038 3.08893 D38 -1.10934 0.00000 -0.00002 0.00044 0.00043 -1.10891 D39 0.96955 0.00000 -0.00004 0.00040 0.00036 0.96991 D40 -1.14616 0.00000 -0.00003 0.00042 0.00039 -1.14577 D41 0.93913 0.00001 -0.00003 0.00047 0.00044 0.93957 D42 3.01802 0.00000 -0.00005 0.00042 0.00037 3.01839 D43 -1.49409 0.00000 0.00007 -0.00045 -0.00038 -1.49447 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002901 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-5.567600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844346 -0.438410 1.436818 2 1 0 2.345373 0.485687 1.153860 3 1 0 1.545078 -0.350763 2.480501 4 1 0 2.543016 -1.267519 1.344974 5 6 0 0.620961 -0.677080 0.579585 6 1 0 0.139104 -1.620931 0.830100 7 6 0 -0.409651 0.458012 0.664160 8 1 0 -0.672292 0.530839 1.724963 9 6 0 -1.686752 0.248124 -0.137761 10 1 0 -1.447560 0.119200 -1.191397 11 1 0 -2.260617 1.171984 -0.056895 12 6 0 -2.518324 -0.929180 0.357593 13 1 0 -2.727971 -0.851478 1.426409 14 1 0 -3.473738 -0.960647 -0.163953 15 1 0 -2.018716 -1.880121 0.174674 16 8 0 1.106073 -0.822172 -0.786128 17 8 0 0.389268 -1.644631 -1.496051 18 1 0 1.165787 1.533119 -1.173626 19 8 0 0.189482 1.726765 0.431414 20 8 0 0.326158 1.959569 -0.966197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088600 0.000000 3 H 1.089274 1.760709 0.000000 4 H 1.088116 1.774632 1.767978 0.000000 5 C 1.512773 2.157641 2.138681 2.151449 0.000000 6 H 2.162016 3.067618 2.512750 2.483705 1.088944 7 C 2.545796 2.798344 2.788221 3.487006 1.535496 8 H 2.712184 3.071564 2.502956 3.703605 2.107953 9 C 3.926740 4.240608 4.202224 4.731450 2.587688 10 H 4.249128 4.474470 4.760208 4.927562 2.837115 11 H 4.655670 4.811660 4.820834 5.566983 3.482475 12 C 4.520892 5.127517 4.620880 5.167839 3.157205 13 H 4.590949 5.253676 4.429534 5.288008 3.458738 14 H 5.578281 6.139265 5.705577 6.210666 4.171310 15 H 4.312167 5.059755 4.511807 4.749135 2.929020 16 O 2.373565 2.647624 3.329537 2.608589 1.456557 17 O 3.489118 3.922580 4.338544 3.585007 2.301761 18 H 3.340926 2.811712 4.128621 4.010446 2.873249 19 O 2.904720 2.590380 3.217533 3.916561 2.446753 20 O 3.718828 3.277834 4.324711 4.546435 3.070549 6 7 8 9 10 6 H 0.000000 7 C 2.156542 0.000000 8 H 2.467642 1.095257 0.000000 9 C 2.786372 1.522536 2.139812 0.000000 10 H 3.103548 2.152937 3.045594 1.088110 0.000000 11 H 3.787584 2.110864 2.471611 1.090586 1.748288 12 C 2.786342 2.542594 2.721982 1.524117 2.155228 13 H 3.027831 2.769547 2.495144 2.177128 3.071575 14 H 3.804832 3.476635 3.693323 2.157576 2.515375 15 H 2.270011 2.880200 3.166856 2.176521 2.487902 16 O 2.045785 2.457565 3.361369 3.060358 2.751630 17 O 2.339684 3.118636 4.029208 3.120470 2.564732 18 H 3.875180 2.648644 3.575601 3.295635 2.971374 19 O 3.371729 1.422275 1.961164 2.455728 2.810283 20 O 4.010193 2.335413 3.206325 2.768964 2.565882 11 12 13 14 15 11 H 0.000000 12 C 2.157106 0.000000 13 H 2.552059 1.091951 0.000000 14 H 2.455859 1.088953 1.759925 0.000000 15 H 3.070421 1.089659 1.768613 1.754193 0.000000 16 O 3.980332 3.802079 4.426745 4.623954 3.436089 17 O 4.126303 3.521641 4.345922 4.143083 2.940266 18 H 3.621843 4.688306 5.254315 5.363162 4.858927 19 O 2.559143 3.793641 4.018567 4.582121 4.236943 20 O 2.852810 4.264783 4.791060 4.859061 4.641470 16 17 18 19 20 16 O 0.000000 17 O 1.301630 0.000000 18 H 2.387701 3.287102 0.000000 19 O 2.969787 3.888619 1.888604 0.000000 20 O 2.894612 3.643486 0.964294 1.423445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902195 -0.538185 1.328087 2 1 0 2.484927 0.296339 0.942026 3 1 0 1.689666 -0.340576 2.377991 4 1 0 2.492548 -1.449652 1.259476 5 6 0 0.601860 -0.689050 0.569899 6 1 0 0.033551 -1.547763 0.924067 7 6 0 -0.282696 0.564743 0.627459 8 1 0 -0.459427 0.744505 1.693311 9 6 0 -1.629026 0.452797 -0.074666 10 1 0 -1.481476 0.220820 -1.127472 11 1 0 -2.085591 1.442304 -0.032240 12 6 0 -2.553367 -0.577500 0.563310 13 1 0 -2.676462 -0.398700 1.633467 14 1 0 -3.540575 -0.531307 0.106031 15 1 0 -2.180721 -1.592224 0.426100 16 8 0 0.969113 -0.988965 -0.807321 17 8 0 0.113965 -1.768161 -1.403824 18 1 0 1.271866 1.308186 -1.383995 19 8 0 0.440460 1.732350 0.257855 20 8 0 0.503699 1.846180 -1.159621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6016091 1.4648881 1.1759166 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 516.4703321940 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 = 516.4573119556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000349 -0.000707 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) = -497.860281210 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 6 -0.000000848 0.000007367 0.000007919 2 1 0.000002848 0.000003746 0.000000739 3 1 -0.000000208 0.000002240 0.000008995 4 1 0.000001410 -0.000003870 0.000001230 5 6 0.000002394 0.000012809 0.000011503 6 1 0.000002290 -0.000002559 0.000000324 7 6 -0.000002442 -0.000010543 0.000003231 8 1 -0.000001489 0.000002526 -0.000000542 9 6 0.000007468 0.000001040 -0.000007835 10 1 -0.000002400 -0.000003022 -0.000005664 11 1 -0.000002474 0.000005233 0.000001006 12 6 0.000002838 0.000007902 0.000004940 13 1 -0.000000763 0.000002112 0.000002496 14 1 -0.000003207 -0.000003000 -0.000006902 15 1 -0.000000226 -0.000007509 -0.000000739 16 8 -0.000014181 -0.000017110 -0.000008829 17 8 0.000005508 0.000001979 -0.000010474 18 1 0.000014411 -0.000014744 -0.000000219 19 8 0.000008587 0.000009688 -0.000020447 20 8 -0.000019516 0.000005715 0.000019268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020447 RMS 0.000007785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032125 RMS 0.000006048 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= -4.01D-08 DEPred=-5.57D-08 R= 7.20D-01 Trust test= 7.20D-01 RLast= 3.73D-03 DXMaxT set to 6.77D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00315 0.00337 0.00417 0.00569 Eigenvalues --- 0.00796 0.01623 0.03457 0.04024 0.04171 Eigenvalues --- 0.04801 0.04872 0.05350 0.05452 0.05539 Eigenvalues --- 0.05585 0.05787 0.07788 0.07977 0.08363 Eigenvalues --- 0.12256 0.15179 0.15798 0.15991 0.16005 Eigenvalues --- 0.16038 0.16112 0.16231 0.17164 0.19597 Eigenvalues --- 0.20142 0.21420 0.21790 0.27628 0.28922 Eigenvalues --- 0.29329 0.29580 0.31001 0.32593 0.33765 Eigenvalues --- 0.33877 0.34034 0.34131 0.34174 0.34260 Eigenvalues --- 0.34304 0.34377 0.34551 0.35074 0.38094 Eigenvalues --- 0.40236 0.43265 0.52618 0.59680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.29060817D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84703 0.11094 0.02714 0.00759 0.00730 Iteration 1 RMS(Cart)= 0.00022017 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00000 0.00001 0.00001 0.00001 2.05717 R2 2.05843 0.00001 0.00001 0.00000 0.00001 2.05844 R3 2.05624 0.00000 0.00001 0.00000 0.00001 2.05625 R4 2.85873 0.00001 0.00001 0.00001 0.00002 2.85875 R5 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R6 2.90167 0.00000 0.00002 -0.00003 -0.00001 2.90166 R7 2.75249 0.00002 0.00000 0.00006 0.00006 2.75255 R8 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R9 2.87718 0.00000 0.00002 -0.00002 0.00000 2.87718 R10 2.68771 0.00000 -0.00001 0.00004 0.00003 2.68774 R11 2.05623 0.00000 0.00001 0.00000 0.00001 2.05624 R12 2.06091 0.00001 0.00001 0.00000 0.00001 2.06092 R13 2.88016 0.00000 0.00001 -0.00001 0.00000 2.88016 R14 2.06349 0.00000 0.00001 0.00000 0.00001 2.06349 R15 2.05782 0.00001 0.00001 0.00000 0.00001 2.05783 R16 2.05916 0.00001 0.00001 0.00001 0.00002 2.05917 R17 2.45972 0.00000 0.00001 -0.00002 -0.00001 2.45971 R18 1.82225 0.00002 0.00002 0.00001 0.00003 1.82228 R19 2.68992 -0.00002 -0.00004 -0.00001 -0.00005 2.68988 A1 1.88304 0.00000 0.00000 0.00000 0.00000 1.88304 A2 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A3 1.93782 0.00000 0.00002 -0.00001 0.00001 1.93784 A4 1.89504 0.00000 -0.00001 0.00001 0.00000 1.89504 A5 1.91076 0.00000 -0.00001 0.00003 0.00001 1.91078 A6 1.92967 0.00000 0.00000 -0.00003 -0.00003 1.92964 A7 1.94361 0.00000 0.00000 -0.00001 0.00000 1.94360 A8 1.97682 0.00000 0.00001 -0.00002 -0.00002 1.97680 A9 1.85219 0.00001 0.00005 -0.00002 0.00003 1.85222 A10 1.90823 0.00000 -0.00001 0.00005 0.00004 1.90827 A11 1.85120 0.00000 0.00000 -0.00002 -0.00002 1.85118 A12 1.92711 -0.00001 -0.00006 0.00002 -0.00004 1.92708 A13 1.83739 0.00000 0.00003 -0.00001 0.00002 1.83741 A14 2.01759 0.00000 -0.00004 0.00005 0.00001 2.01760 A15 1.94732 0.00000 -0.00001 -0.00003 -0.00004 1.94727 A16 1.89458 0.00000 0.00001 -0.00002 0.00000 1.89458 A17 1.77235 0.00000 0.00002 0.00001 0.00002 1.77237 A18 1.97157 0.00000 0.00001 -0.00001 0.00000 1.97157 A19 1.91980 0.00000 0.00001 0.00005 0.00006 1.91985 A20 1.86037 0.00000 0.00000 -0.00002 -0.00002 1.86035 A21 1.97464 0.00000 0.00001 -0.00003 -0.00002 1.97462 A22 1.86277 0.00000 -0.00001 0.00002 0.00001 1.86278 A23 1.92104 0.00000 0.00000 0.00000 -0.00001 1.92104 A24 1.92108 0.00000 0.00000 -0.00002 -0.00002 1.92106 A25 1.94756 0.00000 0.00000 0.00000 0.00000 1.94756 A26 1.92342 0.00000 0.00000 -0.00001 -0.00001 1.92341 A27 1.94915 0.00000 0.00002 0.00001 0.00002 1.94917 A28 1.87801 0.00000 0.00000 0.00002 0.00002 1.87803 A29 1.89066 0.00000 0.00000 0.00001 0.00000 1.89067 A30 1.87199 0.00000 -0.00001 -0.00003 -0.00004 1.87194 A31 1.97243 0.00003 0.00004 0.00004 0.00008 1.97251 A32 1.92518 -0.00001 0.00002 -0.00001 0.00000 1.92519 A33 1.79516 -0.00001 0.00002 -0.00004 -0.00002 1.79513 D1 3.10014 0.00000 0.00011 -0.00010 0.00001 3.10015 D2 -1.02379 0.00000 0.00011 -0.00005 0.00006 -1.02374 D3 1.09328 0.00000 0.00008 -0.00006 0.00002 1.09330 D4 -1.10580 0.00000 0.00011 -0.00008 0.00004 -1.10577 D5 1.05345 0.00000 0.00011 -0.00003 0.00008 1.05353 D6 -3.11266 0.00000 0.00008 -0.00004 0.00004 -3.11262 D7 0.98122 0.00000 0.00009 -0.00007 0.00002 0.98125 D8 3.14048 0.00000 0.00009 -0.00002 0.00006 3.14054 D9 -1.02563 0.00000 0.00006 -0.00003 0.00003 -1.02561 D10 -1.01254 0.00000 -0.00006 0.00005 -0.00001 -1.01255 D11 -3.10295 0.00000 -0.00007 0.00004 -0.00003 -3.10298 D12 0.89577 0.00000 -0.00003 0.00003 0.00000 0.89577 D13 1.16598 0.00000 -0.00005 0.00006 0.00001 1.16598 D14 -0.92444 0.00000 -0.00007 0.00005 -0.00001 -0.92445 D15 3.07428 0.00000 -0.00003 0.00005 0.00002 3.07430 D16 -3.08689 0.00000 -0.00009 0.00008 -0.00001 -3.08690 D17 1.10588 -0.00001 -0.00010 0.00007 -0.00003 1.10586 D18 -1.17858 0.00000 -0.00006 0.00007 0.00001 -1.17857 D19 2.57395 0.00000 -0.00022 0.00048 0.00026 2.57421 D20 0.50500 0.00000 -0.00024 0.00050 0.00026 0.50525 D21 -1.56054 0.00000 -0.00021 0.00044 0.00023 -1.56030 D22 -1.03010 0.00000 0.00002 0.00017 0.00019 -1.02991 D23 -3.04322 0.00000 0.00003 0.00013 0.00016 -3.04306 D24 1.12616 0.00000 0.00003 0.00018 0.00021 1.12637 D25 -3.08897 0.00000 0.00000 0.00016 0.00016 -3.08881 D26 1.18110 0.00000 0.00001 0.00012 0.00013 1.18123 D27 -0.93271 0.00000 0.00001 0.00017 0.00018 -0.93253 D28 1.24276 0.00000 -0.00003 0.00017 0.00014 1.24290 D29 -0.77035 0.00000 -0.00002 0.00013 0.00011 -0.77025 D30 -2.88416 0.00000 -0.00002 0.00018 0.00016 -2.88401 D31 1.42673 0.00000 0.00001 0.00002 0.00003 1.42676 D32 -2.90672 0.00000 0.00005 0.00000 0.00005 -2.90667 D33 -0.88116 0.00000 0.00007 -0.00002 0.00006 -0.88110 D34 0.93336 0.00000 0.00002 0.00021 0.00022 0.93358 D35 3.01870 0.00000 0.00002 0.00023 0.00025 3.01895 D36 -1.18567 0.00000 0.00001 0.00019 0.00020 -1.18546 D37 3.08893 0.00000 0.00003 0.00025 0.00028 3.08921 D38 -1.10891 0.00000 0.00003 0.00027 0.00030 -1.10861 D39 0.96991 0.00000 0.00002 0.00023 0.00026 0.97017 D40 -1.14577 0.00000 0.00001 0.00026 0.00027 -1.14550 D41 0.93957 0.00000 0.00001 0.00029 0.00030 0.93987 D42 3.01839 0.00000 0.00001 0.00025 0.00025 3.01864 D43 -1.49447 0.00001 0.00022 0.00056 0.00078 -1.49369 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-9.431316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5128 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5355 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4566 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5225 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4223 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0881 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5241 -DE/DX = 0.0 ! ! R14 R(12,13) 1.092 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3016 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9643 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8902 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.23 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0291 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5779 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4787 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5617 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3606 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.2632 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.1227 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3334 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.0658 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.4155 -DE/DX = 0.0 ! ! A13 A(5,7,8) 105.275 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.5995 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.5731 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.5514 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.5484 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.9624 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.9963 -DE/DX = 0.0 ! ! A20 A(7,9,11) 106.5912 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1387 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7288 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0676 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0697 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.5868 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.2038 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.6782 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.602 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3271 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.2569 -DE/DX = 0.0 ! ! A31 A(5,16,17) 113.012 -DE/DX = 0.0 ! ! A32 A(7,19,20) 110.3049 -DE/DX = 0.0 ! ! A33 A(18,20,19) 102.8548 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.6249 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.6589 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 62.6405 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.3579 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.3583 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -178.3424 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.22 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.9362 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -58.7645 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -58.0141 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -177.7861 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 51.3238 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 66.8056 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -52.9664 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 176.1434 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -176.8656 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 63.3624 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -67.5277 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 147.4762 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 28.9341 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -89.4123 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -59.0205 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -174.3634 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 64.5243 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -176.985 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 67.6721 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -53.4402 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 71.2049 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -44.138 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -165.2503 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 81.7454 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -166.5427 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -50.4867 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 53.4773 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 172.9587 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -67.9338 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 176.9829 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -63.5357 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 55.5718 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.6479 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 53.8334 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 172.9409 -DE/DX = 0.0 ! ! D43 D(7,19,20,18) -85.627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844346 -0.438410 1.436818 2 1 0 2.345373 0.485687 1.153860 3 1 0 1.545078 -0.350763 2.480501 4 1 0 2.543016 -1.267519 1.344974 5 6 0 0.620961 -0.677080 0.579585 6 1 0 0.139104 -1.620931 0.830100 7 6 0 -0.409651 0.458012 0.664160 8 1 0 -0.672292 0.530839 1.724963 9 6 0 -1.686752 0.248124 -0.137761 10 1 0 -1.447560 0.119200 -1.191397 11 1 0 -2.260617 1.171984 -0.056895 12 6 0 -2.518324 -0.929180 0.357593 13 1 0 -2.727971 -0.851478 1.426409 14 1 0 -3.473738 -0.960647 -0.163953 15 1 0 -2.018716 -1.880121 0.174674 16 8 0 1.106073 -0.822172 -0.786128 17 8 0 0.389268 -1.644631 -1.496051 18 1 0 1.165787 1.533119 -1.173626 19 8 0 0.189482 1.726765 0.431414 20 8 0 0.326158 1.959569 -0.966197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088600 0.000000 3 H 1.089274 1.760709 0.000000 4 H 1.088116 1.774632 1.767978 0.000000 5 C 1.512773 2.157641 2.138681 2.151449 0.000000 6 H 2.162016 3.067618 2.512750 2.483705 1.088944 7 C 2.545796 2.798344 2.788221 3.487006 1.535496 8 H 2.712184 3.071564 2.502956 3.703605 2.107953 9 C 3.926740 4.240608 4.202224 4.731450 2.587688 10 H 4.249128 4.474470 4.760208 4.927562 2.837115 11 H 4.655670 4.811660 4.820834 5.566983 3.482475 12 C 4.520892 5.127517 4.620880 5.167839 3.157205 13 H 4.590949 5.253676 4.429534 5.288008 3.458738 14 H 5.578281 6.139265 5.705577 6.210666 4.171310 15 H 4.312167 5.059755 4.511807 4.749135 2.929020 16 O 2.373565 2.647624 3.329537 2.608589 1.456557 17 O 3.489118 3.922580 4.338544 3.585007 2.301761 18 H 3.340926 2.811712 4.128621 4.010446 2.873249 19 O 2.904720 2.590380 3.217533 3.916561 2.446753 20 O 3.718828 3.277834 4.324711 4.546435 3.070549 6 7 8 9 10 6 H 0.000000 7 C 2.156542 0.000000 8 H 2.467642 1.095257 0.000000 9 C 2.786372 1.522536 2.139812 0.000000 10 H 3.103548 2.152937 3.045594 1.088110 0.000000 11 H 3.787584 2.110864 2.471611 1.090586 1.748288 12 C 2.786342 2.542594 2.721982 1.524117 2.155228 13 H 3.027831 2.769547 2.495144 2.177128 3.071575 14 H 3.804832 3.476635 3.693323 2.157576 2.515375 15 H 2.270011 2.880200 3.166856 2.176521 2.487902 16 O 2.045785 2.457565 3.361369 3.060358 2.751630 17 O 2.339684 3.118636 4.029208 3.120470 2.564732 18 H 3.875180 2.648644 3.575601 3.295635 2.971374 19 O 3.371729 1.422275 1.961164 2.455728 2.810283 20 O 4.010193 2.335413 3.206325 2.768964 2.565882 11 12 13 14 15 11 H 0.000000 12 C 2.157106 0.000000 13 H 2.552059 1.091951 0.000000 14 H 2.455859 1.088953 1.759925 0.000000 15 H 3.070421 1.089659 1.768613 1.754193 0.000000 16 O 3.980332 3.802079 4.426745 4.623954 3.436089 17 O 4.126303 3.521641 4.345922 4.143083 2.940266 18 H 3.621843 4.688306 5.254315 5.363162 4.858927 19 O 2.559143 3.793641 4.018567 4.582121 4.236943 20 O 2.852810 4.264783 4.791060 4.859061 4.641470 16 17 18 19 20 16 O 0.000000 17 O 1.301630 0.000000 18 H 2.387701 3.287102 0.000000 19 O 2.969787 3.888619 1.888604 0.000000 20 O 2.894612 3.643486 0.964294 1.423445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902195 -0.538185 1.328087 2 1 0 2.484927 0.296339 0.942026 3 1 0 1.689666 -0.340576 2.377991 4 1 0 2.492548 -1.449652 1.259476 5 6 0 0.601860 -0.689050 0.569899 6 1 0 0.033551 -1.547763 0.924067 7 6 0 -0.282696 0.564743 0.627459 8 1 0 -0.459427 0.744505 1.693311 9 6 0 -1.629026 0.452797 -0.074666 10 1 0 -1.481476 0.220820 -1.127472 11 1 0 -2.085591 1.442304 -0.032240 12 6 0 -2.553367 -0.577500 0.563310 13 1 0 -2.676462 -0.398700 1.633467 14 1 0 -3.540575 -0.531307 0.106031 15 1 0 -2.180721 -1.592224 0.426100 16 8 0 0.969113 -0.988965 -0.807321 17 8 0 0.113965 -1.768161 -1.403824 18 1 0 1.271866 1.308186 -1.383995 19 8 0 0.440460 1.732350 0.257855 20 8 0 0.503699 1.846180 -1.159621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6016091 1.4648881 1.1759166 ********************************************************************** 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 -- -19.38303 -19.33076 -19.32006 -19.31116 -10.36599 Alpha occ. eigenvalues -- -10.35859 -10.29872 -10.28909 -10.28190 -1.31707 Alpha occ. eigenvalues -- -1.24158 -1.03135 -0.99716 -0.89512 -0.86061 Alpha occ. eigenvalues -- -0.79032 -0.73268 -0.70182 -0.64501 -0.62754 Alpha occ. eigenvalues -- -0.59785 -0.58721 -0.56893 -0.55688 -0.54267 Alpha occ. eigenvalues -- -0.53117 -0.50208 -0.49083 -0.47381 -0.46855 Alpha occ. eigenvalues -- -0.45499 -0.43864 -0.43024 -0.39559 -0.37621 Alpha occ. eigenvalues -- -0.37442 -0.35628 Alpha virt. eigenvalues -- 0.02681 0.03408 0.03976 0.04105 0.05390 Alpha virt. eigenvalues -- 0.05555 0.05776 0.06262 0.07004 0.07911 Alpha virt. eigenvalues -- 0.08159 0.09592 0.10309 0.10662 0.11228 Alpha virt. eigenvalues -- 0.11453 0.11618 0.12116 0.12593 0.12939 Alpha virt. eigenvalues -- 0.13025 0.14335 0.14803 0.14911 0.14987 Alpha virt. eigenvalues -- 0.15588 0.15847 0.16465 0.17052 0.17741 Alpha virt. eigenvalues -- 0.17872 0.18805 0.19520 0.20309 0.20855 Alpha virt. eigenvalues -- 0.21222 0.21400 0.22247 0.22920 0.23258 Alpha virt. eigenvalues -- 0.23832 0.24309 0.25253 0.25647 0.25899 Alpha virt. eigenvalues -- 0.26329 0.26536 0.27021 0.27450 0.27840 Alpha virt. eigenvalues -- 0.27895 0.28532 0.29333 0.29590 0.30372 Alpha virt. eigenvalues -- 0.30746 0.31283 0.31629 0.32190 0.32947 Alpha virt. eigenvalues -- 0.33314 0.34008 0.34564 0.35433 0.35796 Alpha virt. eigenvalues -- 0.36447 0.36837 0.37383 0.37691 0.37999 Alpha virt. eigenvalues -- 0.38495 0.38781 0.39307 0.39447 0.40532 Alpha virt. eigenvalues -- 0.40673 0.41270 0.41740 0.41877 0.42424 Alpha virt. eigenvalues -- 0.42823 0.43913 0.44501 0.44639 0.45187 Alpha virt. eigenvalues -- 0.45535 0.46039 0.46356 0.46649 0.47854 Alpha virt. eigenvalues -- 0.48062 0.48739 0.48946 0.49193 0.50438 Alpha virt. eigenvalues -- 0.51051 0.51520 0.51787 0.52498 0.52778 Alpha virt. eigenvalues -- 0.53707 0.54186 0.54715 0.55196 0.55565 Alpha virt. eigenvalues -- 0.55833 0.56370 0.57000 0.57777 0.58092 Alpha virt. eigenvalues -- 0.59094 0.59284 0.60400 0.60817 0.61376 Alpha virt. eigenvalues -- 0.62372 0.63052 0.63261 0.64711 0.65391 Alpha virt. eigenvalues -- 0.65616 0.66807 0.67019 0.67741 0.69020 Alpha virt. eigenvalues -- 0.69180 0.70645 0.71605 0.72703 0.73340 Alpha virt. eigenvalues -- 0.74093 0.74405 0.74984 0.75635 0.76444 Alpha virt. eigenvalues -- 0.77326 0.78028 0.78033 0.78735 0.79222 Alpha virt. eigenvalues -- 0.79977 0.80817 0.80952 0.82396 0.82610 Alpha virt. eigenvalues -- 0.84011 0.84307 0.85271 0.85799 0.86359 Alpha virt. eigenvalues -- 0.86878 0.87822 0.88793 0.89412 0.89670 Alpha virt. eigenvalues -- 0.90463 0.90943 0.91297 0.91846 0.92778 Alpha virt. eigenvalues -- 0.93149 0.93916 0.94264 0.94703 0.95353 Alpha virt. eigenvalues -- 0.96326 0.97234 0.97950 0.98911 0.99469 Alpha virt. eigenvalues -- 1.00150 1.00278 1.00881 1.01113 1.01811 Alpha virt. eigenvalues -- 1.02143 1.03053 1.04240 1.04854 1.05402 Alpha virt. eigenvalues -- 1.06288 1.06934 1.07401 1.07465 1.08642 Alpha virt. eigenvalues -- 1.09593 1.10081 1.10731 1.11048 1.11763 Alpha virt. eigenvalues -- 1.12443 1.13350 1.13877 1.14384 1.15020 Alpha virt. eigenvalues -- 1.15726 1.16556 1.16937 1.18207 1.18648 Alpha virt. eigenvalues -- 1.19056 1.20470 1.21109 1.22021 1.22970 Alpha virt. eigenvalues -- 1.23566 1.23659 1.25081 1.25717 1.27026 Alpha virt. eigenvalues -- 1.27597 1.28125 1.28401 1.29719 1.30040 Alpha virt. eigenvalues -- 1.30653 1.32322 1.33095 1.33231 1.34401 Alpha virt. eigenvalues -- 1.36112 1.36977 1.37443 1.38129 1.38246 Alpha virt. eigenvalues -- 1.39071 1.40636 1.41179 1.41783 1.42798 Alpha virt. eigenvalues -- 1.43979 1.44079 1.44964 1.45854 1.47586 Alpha virt. eigenvalues -- 1.48800 1.49151 1.49571 1.50980 1.51107 Alpha virt. eigenvalues -- 1.51788 1.52770 1.53386 1.54365 1.54907 Alpha virt. eigenvalues -- 1.55053 1.56099 1.56440 1.57909 1.58077 Alpha virt. eigenvalues -- 1.59152 1.59698 1.60104 1.60677 1.61175 Alpha virt. eigenvalues -- 1.61414 1.62546 1.63086 1.64448 1.65387 Alpha virt. eigenvalues -- 1.65885 1.67302 1.67775 1.69021 1.69444 Alpha virt. eigenvalues -- 1.70181 1.71289 1.72291 1.72375 1.72700 Alpha virt. eigenvalues -- 1.73613 1.74346 1.74471 1.76639 1.77357 Alpha virt. eigenvalues -- 1.78938 1.79371 1.80741 1.81478 1.82103 Alpha virt. eigenvalues -- 1.82984 1.83749 1.84562 1.85375 1.86260 Alpha virt. eigenvalues -- 1.87334 1.88057 1.88679 1.89017 1.90483 Alpha virt. eigenvalues -- 1.91187 1.92085 1.92116 1.93382 1.94878 Alpha virt. eigenvalues -- 1.96061 1.97556 1.97982 1.99127 2.00987 Alpha virt. eigenvalues -- 2.02431 2.02653 2.04534 2.06231 2.06611 Alpha virt. eigenvalues -- 2.08201 2.08891 2.09549 2.10591 2.11957 Alpha virt. eigenvalues -- 2.12852 2.13704 2.14173 2.15404 2.16694 Alpha virt. eigenvalues -- 2.17442 2.18296 2.19228 2.19707 2.20689 Alpha virt. eigenvalues -- 2.21478 2.22509 2.22893 2.24764 2.24979 Alpha virt. eigenvalues -- 2.27250 2.28052 2.28749 2.29372 2.31366 Alpha virt. eigenvalues -- 2.32977 2.33970 2.34882 2.36380 2.37136 Alpha virt. eigenvalues -- 2.37911 2.39511 2.39703 2.42335 2.42986 Alpha virt. eigenvalues -- 2.43656 2.44071 2.48306 2.49062 2.49905 Alpha virt. eigenvalues -- 2.51261 2.53411 2.54176 2.56665 2.57901 Alpha virt. eigenvalues -- 2.59209 2.59714 2.62300 2.64981 2.65624 Alpha virt. eigenvalues -- 2.66690 2.68083 2.70254 2.71528 2.73894 Alpha virt. eigenvalues -- 2.75448 2.77399 2.79478 2.81140 2.83097 Alpha virt. eigenvalues -- 2.84948 2.87109 2.87353 2.90110 2.92621 Alpha virt. eigenvalues -- 2.95320 2.95460 2.96587 2.97519 3.00115 Alpha virt. eigenvalues -- 3.03208 3.05209 3.06567 3.08488 3.09254 Alpha virt. eigenvalues -- 3.11351 3.14045 3.18416 3.18665 3.19969 Alpha virt. eigenvalues -- 3.22661 3.25035 3.25405 3.27486 3.28181 Alpha virt. eigenvalues -- 3.30413 3.31094 3.33174 3.33681 3.34962 Alpha virt. eigenvalues -- 3.38225 3.40056 3.40957 3.42449 3.43235 Alpha virt. eigenvalues -- 3.44831 3.46123 3.47318 3.47469 3.49584 Alpha virt. eigenvalues -- 3.51157 3.52150 3.52779 3.54033 3.55247 Alpha virt. eigenvalues -- 3.57844 3.58447 3.59737 3.60200 3.62968 Alpha virt. eigenvalues -- 3.64062 3.64273 3.65915 3.67015 3.67512 Alpha virt. eigenvalues -- 3.70246 3.71309 3.71713 3.73574 3.74832 Alpha virt. eigenvalues -- 3.75046 3.75726 3.76718 3.77613 3.80861 Alpha virt. eigenvalues -- 3.81042 3.83457 3.84100 3.85045 3.86164 Alpha virt. eigenvalues -- 3.88484 3.90614 3.91899 3.93022 3.94034 Alpha virt. eigenvalues -- 3.95612 3.96401 3.97189 3.99591 4.01479 Alpha virt. eigenvalues -- 4.02251 4.03369 4.04319 4.05143 4.06346 Alpha virt. eigenvalues -- 4.07250 4.09470 4.10100 4.10560 4.12054 Alpha virt. eigenvalues -- 4.12463 4.14495 4.15427 4.17820 4.18886 Alpha virt. eigenvalues -- 4.20199 4.21861 4.23569 4.25916 4.27239 Alpha virt. eigenvalues -- 4.29757 4.30347 4.31626 4.32112 4.33905 Alpha virt. eigenvalues -- 4.36550 4.38265 4.40569 4.41178 4.42225 Alpha virt. eigenvalues -- 4.44772 4.46092 4.47947 4.49191 4.50189 Alpha virt. eigenvalues -- 4.52428 4.53928 4.55998 4.57166 4.57584 Alpha virt. eigenvalues -- 4.59531 4.60861 4.62768 4.63105 4.66036 Alpha virt. eigenvalues -- 4.67291 4.67708 4.69062 4.70765 4.71974 Alpha virt. eigenvalues -- 4.73084 4.75012 4.76637 4.78095 4.80481 Alpha virt. eigenvalues -- 4.83373 4.84765 4.85926 4.87667 4.90923 Alpha virt. eigenvalues -- 4.92219 4.94022 4.95463 4.96011 4.97530 Alpha virt. eigenvalues -- 4.99159 4.99843 5.02523 5.03538 5.04856 Alpha virt. eigenvalues -- 5.07369 5.08669 5.09298 5.10057 5.11405 Alpha virt. eigenvalues -- 5.13777 5.14921 5.15766 5.17598 5.19725 Alpha virt. eigenvalues -- 5.21874 5.23391 5.24341 5.26043 5.27324 Alpha virt. eigenvalues -- 5.28918 5.29880 5.34093 5.35710 5.37591 Alpha virt. eigenvalues -- 5.38969 5.42164 5.43379 5.45253 5.48464 Alpha virt. eigenvalues -- 5.50168 5.52624 5.55000 5.57557 5.59100 Alpha virt. eigenvalues -- 5.61192 5.62066 5.65841 5.66789 5.71587 Alpha virt. eigenvalues -- 5.73317 5.80734 5.81472 5.83432 5.89590 Alpha virt. eigenvalues -- 5.91452 5.93768 5.94532 5.97581 5.97818 Alpha virt. eigenvalues -- 6.01002 6.03420 6.05401 6.09025 6.10644 Alpha virt. eigenvalues -- 6.17462 6.23079 6.25512 6.25780 6.32716 Alpha virt. eigenvalues -- 6.34561 6.35053 6.39934 6.42835 6.45002 Alpha virt. eigenvalues -- 6.48627 6.51097 6.52693 6.54831 6.55452 Alpha virt. eigenvalues -- 6.56223 6.59715 6.60211 6.63346 6.65423 Alpha virt. eigenvalues -- 6.67000 6.72144 6.72680 6.78108 6.78765 Alpha virt. eigenvalues -- 6.80482 6.83059 6.84548 6.92547 6.94052 Alpha virt. eigenvalues -- 6.95143 7.00096 7.01242 7.03572 7.04378 Alpha virt. eigenvalues -- 7.06518 7.10693 7.14887 7.16347 7.18264 Alpha virt. eigenvalues -- 7.21929 7.23866 7.27862 7.28932 7.36826 Alpha virt. eigenvalues -- 7.43391 7.46477 7.50843 7.65059 7.75401 Alpha virt. eigenvalues -- 7.79660 7.87683 7.93382 8.23537 8.36253 Alpha virt. eigenvalues -- 8.38667 13.76262 15.44187 15.55229 15.78284 Alpha virt. eigenvalues -- 17.31614 17.61439 17.70558 18.07193 19.25790 Beta occ. eigenvalues -- -19.37420 -19.32006 -19.31392 -19.31108 -10.36629 Beta occ. eigenvalues -- -10.35829 -10.29866 -10.28906 -10.28191 -1.28902 Beta occ. eigenvalues -- -1.24126 -1.02916 -0.97139 -0.89142 -0.84918 Beta occ. eigenvalues -- -0.78921 -0.72972 -0.69889 -0.63289 -0.60818 Beta occ. eigenvalues -- -0.59172 -0.58010 -0.56275 -0.54322 -0.53101 Beta occ. eigenvalues -- -0.51209 -0.49339 -0.48968 -0.46941 -0.46270 Beta occ. eigenvalues -- -0.45239 -0.43798 -0.42701 -0.38211 -0.36715 Beta occ. eigenvalues -- -0.35662 Beta virt. eigenvalues -- -0.04028 0.02702 0.03414 0.04029 0.04108 Beta virt. eigenvalues -- 0.05411 0.05566 0.05788 0.06311 0.07021 Beta virt. eigenvalues -- 0.07944 0.08186 0.09619 0.10400 0.10718 Beta virt. eigenvalues -- 0.11273 0.11479 0.11710 0.12131 0.12644 Beta virt. eigenvalues -- 0.12950 0.13096 0.14536 0.14836 0.14947 Beta virt. eigenvalues -- 0.15094 0.15620 0.15868 0.16524 0.17110 Beta virt. eigenvalues -- 0.17876 0.18034 0.19010 0.19712 0.20367 Beta virt. eigenvalues -- 0.20966 0.21271 0.21615 0.22300 0.23117 Beta virt. eigenvalues -- 0.23354 0.23940 0.24380 0.25360 0.25809 Beta virt. eigenvalues -- 0.26024 0.26436 0.26583 0.27083 0.27651 Beta virt. eigenvalues -- 0.27847 0.28031 0.28607 0.29427 0.29665 Beta virt. eigenvalues -- 0.30462 0.30817 0.31497 0.31671 0.32219 Beta virt. eigenvalues -- 0.33011 0.33372 0.34018 0.34645 0.35456 Beta virt. eigenvalues -- 0.35873 0.36482 0.36891 0.37425 0.37754 Beta virt. eigenvalues -- 0.38104 0.38497 0.38856 0.39345 0.39477 Beta virt. eigenvalues -- 0.40533 0.40694 0.41349 0.41767 0.41927 Beta virt. eigenvalues -- 0.42462 0.42845 0.43926 0.44529 0.44689 Beta virt. eigenvalues -- 0.45226 0.45583 0.46089 0.46379 0.46670 Beta virt. eigenvalues -- 0.47902 0.48077 0.48767 0.48994 0.49222 Beta virt. eigenvalues -- 0.50534 0.51085 0.51586 0.51841 0.52510 Beta virt. eigenvalues -- 0.52798 0.53752 0.54217 0.54728 0.55215 Beta virt. eigenvalues -- 0.55641 0.55847 0.56382 0.57015 0.57832 Beta virt. eigenvalues -- 0.58179 0.59131 0.59311 0.60481 0.60911 Beta virt. eigenvalues -- 0.61416 0.62391 0.63146 0.63363 0.64777 Beta virt. eigenvalues -- 0.65445 0.65666 0.66868 0.67039 0.67781 Beta virt. eigenvalues -- 0.69138 0.69207 0.70727 0.71656 0.72816 Beta virt. eigenvalues -- 0.73389 0.74158 0.74463 0.75073 0.75767 Beta virt. eigenvalues -- 0.76586 0.77377 0.78144 0.78160 0.78872 Beta virt. eigenvalues -- 0.79392 0.79998 0.80888 0.81021 0.82421 Beta virt. eigenvalues -- 0.82715 0.84020 0.84441 0.85346 0.85871 Beta virt. eigenvalues -- 0.86420 0.86924 0.87965 0.88856 0.89609 Beta virt. eigenvalues -- 0.89717 0.90587 0.90970 0.91372 0.91922 Beta virt. eigenvalues -- 0.92848 0.93201 0.93985 0.94315 0.94847 Beta virt. eigenvalues -- 0.95412 0.96454 0.97279 0.97990 0.98941 Beta virt. eigenvalues -- 0.99568 1.00257 1.00354 1.00930 1.01164 Beta virt. eigenvalues -- 1.01927 1.02200 1.03147 1.04444 1.05077 Beta virt. eigenvalues -- 1.05448 1.06369 1.06956 1.07433 1.07536 Beta virt. eigenvalues -- 1.08669 1.09644 1.10105 1.10785 1.11071 Beta virt. eigenvalues -- 1.11818 1.12531 1.13389 1.13974 1.14424 Beta virt. eigenvalues -- 1.15071 1.15805 1.16669 1.16983 1.18312 Beta virt. eigenvalues -- 1.18676 1.19082 1.20532 1.21127 1.22085 Beta virt. eigenvalues -- 1.23026 1.23642 1.23741 1.25141 1.25796 Beta virt. eigenvalues -- 1.27067 1.27660 1.28174 1.28435 1.29828 Beta virt. eigenvalues -- 1.30091 1.30778 1.32350 1.33119 1.33293 Beta virt. eigenvalues -- 1.34435 1.36262 1.37052 1.37590 1.38161 Beta virt. eigenvalues -- 1.38332 1.39179 1.40814 1.41259 1.41863 Beta virt. eigenvalues -- 1.42838 1.44124 1.44210 1.44997 1.45932 Beta virt. eigenvalues -- 1.47755 1.48841 1.49333 1.49739 1.51043 Beta virt. eigenvalues -- 1.51198 1.51877 1.52856 1.53450 1.54437 Beta virt. eigenvalues -- 1.54951 1.55124 1.56156 1.56511 1.57971 Beta virt. eigenvalues -- 1.58171 1.59175 1.59722 1.60182 1.60713 Beta virt. eigenvalues -- 1.61243 1.61485 1.62592 1.63158 1.64539 Beta virt. eigenvalues -- 1.65434 1.65918 1.67366 1.67831 1.69089 Beta virt. eigenvalues -- 1.69502 1.70271 1.71344 1.72348 1.72421 Beta virt. eigenvalues -- 1.72759 1.73655 1.74410 1.74641 1.76764 Beta virt. eigenvalues -- 1.77446 1.79070 1.79445 1.80828 1.81589 Beta virt. eigenvalues -- 1.82240 1.83054 1.83873 1.84653 1.85460 Beta virt. eigenvalues -- 1.86310 1.87475 1.88167 1.88789 1.89134 Beta virt. eigenvalues -- 1.90566 1.91266 1.92200 1.92266 1.93489 Beta virt. eigenvalues -- 1.94951 1.96227 1.97721 1.98048 1.99199 Beta virt. eigenvalues -- 2.01092 2.02551 2.02898 2.04882 2.06348 Beta virt. eigenvalues -- 2.06790 2.08490 2.09061 2.09725 2.10789 Beta virt. eigenvalues -- 2.12166 2.12956 2.13821 2.14287 2.15851 Beta virt. eigenvalues -- 2.16829 2.17784 2.18739 2.19927 2.20030 Beta virt. eigenvalues -- 2.20967 2.21774 2.22716 2.23276 2.24944 Beta virt. eigenvalues -- 2.25632 2.27526 2.28309 2.29170 2.29591 Beta virt. eigenvalues -- 2.31892 2.33340 2.34182 2.35127 2.36521 Beta virt. eigenvalues -- 2.37384 2.38277 2.39737 2.39866 2.42533 Beta virt. eigenvalues -- 2.43179 2.43773 2.44429 2.48549 2.49682 Beta virt. eigenvalues -- 2.50265 2.51595 2.53555 2.54500 2.57098 Beta virt. eigenvalues -- 2.58200 2.59440 2.59916 2.62568 2.65236 Beta virt. eigenvalues -- 2.65815 2.66855 2.68332 2.70441 2.71734 Beta virt. eigenvalues -- 2.74125 2.75704 2.77506 2.79822 2.81402 Beta virt. eigenvalues -- 2.83244 2.85172 2.87495 2.87639 2.90341 Beta virt. eigenvalues -- 2.92948 2.95516 2.95701 2.96808 2.97749 Beta virt. eigenvalues -- 3.00458 3.03347 3.05416 3.06803 3.08592 Beta virt. eigenvalues -- 3.09641 3.11531 3.14169 3.18466 3.18715 Beta virt. eigenvalues -- 3.20070 3.22758 3.25285 3.25525 3.27811 Beta virt. eigenvalues -- 3.28618 3.30686 3.31213 3.33501 3.34113 Beta virt. eigenvalues -- 3.35591 3.38291 3.40241 3.41105 3.42597 Beta virt. eigenvalues -- 3.43387 3.44928 3.46199 3.47364 3.47609 Beta virt. eigenvalues -- 3.49606 3.51222 3.52349 3.52928 3.54084 Beta virt. eigenvalues -- 3.55299 3.57909 3.58501 3.59823 3.60310 Beta virt. eigenvalues -- 3.63034 3.64136 3.64408 3.65946 3.67047 Beta virt. eigenvalues -- 3.67560 3.70319 3.71419 3.71771 3.73682 Beta virt. eigenvalues -- 3.74876 3.75115 3.75774 3.76765 3.77655 Beta virt. eigenvalues -- 3.80938 3.81084 3.83500 3.84153 3.85119 Beta virt. eigenvalues -- 3.86248 3.88522 3.90686 3.91953 3.93091 Beta virt. eigenvalues -- 3.94082 3.95687 3.96452 3.97244 3.99648 Beta virt. eigenvalues -- 4.01600 4.02299 4.03444 4.04409 4.05197 Beta virt. eigenvalues -- 4.06405 4.07284 4.09536 4.10144 4.10647 Beta virt. eigenvalues -- 4.12190 4.12646 4.14562 4.15515 4.17924 Beta virt. eigenvalues -- 4.19004 4.20312 4.21938 4.23890 4.26007 Beta virt. eigenvalues -- 4.27340 4.29887 4.30593 4.31763 4.32263 Beta virt. eigenvalues -- 4.34022 4.36624 4.38457 4.40674 4.41235 Beta virt. eigenvalues -- 4.42477 4.44962 4.46123 4.48166 4.49938 Beta virt. eigenvalues -- 4.50297 4.52972 4.54007 4.57086 4.57228 Beta virt. eigenvalues -- 4.57848 4.59585 4.61262 4.63074 4.63239 Beta virt. eigenvalues -- 4.66302 4.67415 4.67820 4.69533 4.71044 Beta virt. eigenvalues -- 4.72241 4.73215 4.75647 4.76836 4.78465 Beta virt. eigenvalues -- 4.80684 4.83548 4.84957 4.86066 4.88244 Beta virt. eigenvalues -- 4.91157 4.92434 4.94089 4.95606 4.96062 Beta virt. eigenvalues -- 4.97633 4.99221 4.99941 5.02587 5.03662 Beta virt. eigenvalues -- 5.04999 5.07628 5.08790 5.09370 5.10148 Beta virt. eigenvalues -- 5.11451 5.13847 5.14965 5.15843 5.17703 Beta virt. eigenvalues -- 5.19794 5.21913 5.23437 5.24400 5.26151 Beta virt. eigenvalues -- 5.27474 5.29033 5.29971 5.34135 5.35774 Beta virt. eigenvalues -- 5.37649 5.39005 5.42187 5.43442 5.45339 Beta virt. eigenvalues -- 5.48507 5.50248 5.52656 5.55033 5.57640 Beta virt. eigenvalues -- 5.59218 5.61272 5.62148 5.66022 5.66824 Beta virt. eigenvalues -- 5.71661 5.73476 5.80856 5.82015 5.83606 Beta virt. eigenvalues -- 5.90253 5.91897 5.93867 5.94734 5.98202 Beta virt. eigenvalues -- 5.99433 6.01046 6.03472 6.05641 6.09787 Beta virt. eigenvalues -- 6.10895 6.17602 6.24781 6.26598 6.28516 Beta virt. eigenvalues -- 6.33558 6.35871 6.38132 6.40856 6.43223 Beta virt. eigenvalues -- 6.45336 6.49664 6.51404 6.53423 6.55308 Beta virt. eigenvalues -- 6.56129 6.57856 6.60257 6.60608 6.64276 Beta virt. eigenvalues -- 6.66663 6.67758 6.72999 6.74452 6.78345 Beta virt. eigenvalues -- 6.79722 6.80898 6.88180 6.88755 6.93378 Beta virt. eigenvalues -- 6.94984 6.95709 7.00525 7.02561 7.03861 Beta virt. eigenvalues -- 7.05408 7.08607 7.11296 7.15604 7.18529 Beta virt. eigenvalues -- 7.20089 7.23833 7.25068 7.28253 7.31269 Beta virt. eigenvalues -- 7.37924 7.44301 7.47039 7.53024 7.65130 Beta virt. eigenvalues -- 7.75435 7.80068 7.88242 7.94622 8.23561 Beta virt. eigenvalues -- 8.37263 8.38706 13.79095 15.44884 15.55273 Beta virt. eigenvalues -- 15.78920 17.31619 17.61471 17.70555 18.07205 Beta virt. eigenvalues -- 19.25804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.810099 0.401499 0.434986 0.487829 -0.474381 -0.337075 2 H 0.401499 0.376556 -0.009137 -0.001422 -0.033797 -0.004607 3 H 0.434986 -0.009137 0.372064 -0.007033 -0.027042 -0.011699 4 H 0.487829 -0.001422 -0.007033 0.403224 -0.057900 -0.047121 5 C -0.474381 -0.033797 -0.027042 -0.057900 6.176352 0.174268 6 H -0.337075 -0.004607 -0.011699 -0.047121 0.174268 0.925859 7 C -0.012687 -0.030457 0.011864 -0.012673 -0.263332 0.061400 8 H -0.129156 -0.010808 -0.028574 -0.000693 0.026621 0.026104 9 C 0.003405 -0.002675 0.007696 -0.003795 0.097342 -0.015079 10 H -0.003893 0.000434 -0.000929 -0.000850 -0.059159 0.008724 11 H 0.012241 0.000205 0.002019 0.000192 -0.021290 -0.017621 12 C -0.006483 -0.003617 0.003349 0.000161 -0.052625 -0.014304 13 H 0.005247 0.000013 0.000488 0.000234 0.002476 -0.011166 14 H -0.002042 -0.000227 -0.000109 0.000008 0.002627 0.006284 15 H 0.002887 -0.000487 0.001450 -0.000326 0.002667 -0.019169 16 O 0.078642 0.005734 -0.004006 0.028540 -0.097624 -0.175495 17 O 0.006714 -0.001731 -0.000145 -0.001559 -0.013958 -0.076832 18 H -0.002362 0.003829 -0.000234 -0.000504 -0.030522 0.006388 19 O 0.053772 0.015528 -0.005962 0.007031 0.032089 -0.005271 20 O 0.001566 0.001438 0.001597 -0.000742 0.025135 -0.006246 7 8 9 10 11 12 1 C -0.012687 -0.129156 0.003405 -0.003893 0.012241 -0.006483 2 H -0.030457 -0.010808 -0.002675 0.000434 0.000205 -0.003617 3 H 0.011864 -0.028574 0.007696 -0.000929 0.002019 0.003349 4 H -0.012673 -0.000693 -0.003795 -0.000850 0.000192 0.000161 5 C -0.263332 0.026621 0.097342 -0.059159 -0.021290 -0.052625 6 H 0.061400 0.026104 -0.015079 0.008724 -0.017621 -0.014304 7 C 6.164819 0.165660 -0.211785 0.019012 -0.130933 0.078914 8 H 0.165660 0.748835 -0.155165 0.012050 -0.110181 0.014221 9 C -0.211785 -0.155165 5.927406 0.363566 0.490903 -0.090339 10 H 0.019012 0.012050 0.363566 0.578568 -0.097239 -0.013980 11 H -0.130933 -0.110181 0.490903 -0.097239 0.728463 -0.107304 12 C 0.078914 0.014221 -0.090339 -0.013980 -0.107304 6.009958 13 H -0.019307 -0.014482 0.018891 0.014136 -0.002917 0.378565 14 H 0.032417 0.011709 -0.066020 -0.020822 -0.033172 0.493150 15 H -0.056535 -0.017518 0.038467 -0.015647 0.026738 0.325342 16 O 0.068083 0.021691 0.023098 0.005311 0.001397 0.014043 17 O 0.009270 -0.012372 -0.000790 -0.025613 0.013864 0.001896 18 H 0.057171 0.001549 -0.026182 -0.010333 0.001491 0.002526 19 O -0.340749 0.009189 -0.023663 0.017136 -0.012279 0.009407 20 O -0.175182 -0.011027 0.087931 -0.017487 -0.011640 0.002753 13 14 15 16 17 18 1 C 0.005247 -0.002042 0.002887 0.078642 0.006714 -0.002362 2 H 0.000013 -0.000227 -0.000487 0.005734 -0.001731 0.003829 3 H 0.000488 -0.000109 0.001450 -0.004006 -0.000145 -0.000234 4 H 0.000234 0.000008 -0.000326 0.028540 -0.001559 -0.000504 5 C 0.002476 0.002627 0.002667 -0.097624 -0.013958 -0.030522 6 H -0.011166 0.006284 -0.019169 -0.175495 -0.076832 0.006388 7 C -0.019307 0.032417 -0.056535 0.068083 0.009270 0.057171 8 H -0.014482 0.011709 -0.017518 0.021691 -0.012372 0.001549 9 C 0.018891 -0.066020 0.038467 0.023098 -0.000790 -0.026182 10 H 0.014136 -0.020822 -0.015647 0.005311 -0.025613 -0.010333 11 H -0.002917 -0.033172 0.026738 0.001397 0.013864 0.001491 12 C 0.378565 0.493150 0.325342 0.014043 0.001896 0.002526 13 H 0.364678 -0.009252 0.001975 0.000207 0.002046 -0.000362 14 H -0.009252 0.418058 -0.024956 0.001139 -0.001827 0.000256 15 H 0.001975 -0.024956 0.383270 -0.003523 0.013736 0.000673 16 O 0.000207 0.001139 -0.003523 8.608292 -0.302107 0.009208 17 O 0.002046 -0.001827 0.013736 -0.302107 8.781066 0.002173 18 H -0.000362 0.000256 0.000673 0.009208 0.002173 0.588430 19 O 0.004271 -0.004743 0.005009 -0.023866 0.008241 0.050709 20 O -0.000839 0.002314 -0.001861 0.005876 -0.005592 0.155148 19 20 1 C 0.053772 0.001566 2 H 0.015528 0.001438 3 H -0.005962 0.001597 4 H 0.007031 -0.000742 5 C 0.032089 0.025135 6 H -0.005271 -0.006246 7 C -0.340749 -0.175182 8 H 0.009189 -0.011027 9 C -0.023663 0.087931 10 H 0.017136 -0.017487 11 H -0.012279 -0.011640 12 C 0.009407 0.002753 13 H 0.004271 -0.000839 14 H -0.004743 0.002314 15 H 0.005009 -0.001861 16 O -0.023866 0.005876 17 O 0.008241 -0.005592 18 H 0.050709 0.155148 19 O 8.990484 -0.226539 20 O -0.226539 8.538539 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.033813 -0.008220 -0.002426 0.022665 -0.052976 -0.007939 2 H -0.008220 -0.001334 0.002382 -0.003470 0.008010 0.001294 3 H -0.002426 0.002382 -0.000290 -0.002889 0.005726 0.001204 4 H 0.022665 -0.003470 -0.002889 0.017362 -0.037862 -0.005389 5 C -0.052976 0.008010 0.005726 -0.037862 0.069289 0.006441 6 H -0.007939 0.001294 0.001204 -0.005389 0.006441 0.016319 7 C 0.012555 0.001435 -0.003595 0.003134 -0.016562 -0.002867 8 H -0.001938 0.000449 0.000293 -0.000695 0.005799 -0.003109 9 C -0.008149 0.000172 0.000333 -0.002065 0.015026 0.009851 10 H -0.003017 -0.000133 0.000020 -0.000395 0.013892 0.002120 11 H 0.002380 0.000238 -0.000108 0.000121 -0.006203 -0.000072 12 C 0.003954 0.000062 -0.000389 0.000990 -0.005857 -0.001789 13 H -0.000029 -0.000021 -0.000051 0.000099 0.000751 0.000672 14 H -0.000194 -0.000022 -0.000005 0.000014 0.000979 0.000095 15 H 0.002063 0.000091 -0.000096 0.000256 -0.004539 -0.001896 16 O 0.014210 -0.001523 -0.000285 0.013249 -0.024799 -0.008462 17 O -0.005397 -0.000081 0.000178 -0.002803 0.011817 -0.000909 18 H 0.000199 0.000246 0.000003 -0.000112 0.000812 -0.000115 19 O 0.001724 -0.000196 0.000187 0.000369 -0.003858 -0.001388 20 O -0.000999 -0.000177 0.000236 -0.000141 -0.001267 0.000271 7 8 9 10 11 12 1 C 0.012555 -0.001938 -0.008149 -0.003017 0.002380 0.003954 2 H 0.001435 0.000449 0.000172 -0.000133 0.000238 0.000062 3 H -0.003595 0.000293 0.000333 0.000020 -0.000108 -0.000389 4 H 0.003134 -0.000695 -0.002065 -0.000395 0.000121 0.000990 5 C -0.016562 0.005799 0.015026 0.013892 -0.006203 -0.005857 6 H -0.002867 -0.003109 0.009851 0.002120 -0.000072 -0.001789 7 C 0.042510 -0.000067 -0.024369 -0.016940 0.009587 0.004796 8 H -0.000067 0.001161 0.006069 0.001981 -0.002918 -0.002917 9 C -0.024369 0.006069 0.027186 0.010217 -0.020741 -0.004533 10 H -0.016940 0.001981 0.010217 0.012011 -0.017547 -0.003205 11 H 0.009587 -0.002918 -0.020741 -0.017547 0.033451 0.003974 12 C 0.004796 -0.002917 -0.004533 -0.003205 0.003974 0.003316 13 H -0.000814 0.000800 0.001032 0.001149 -0.002329 -0.001254 14 H -0.001037 0.000180 0.001595 0.002439 -0.002757 -0.002084 15 H 0.005555 -0.000656 -0.005094 -0.004449 0.003998 0.002641 16 O -0.019623 -0.000330 0.008064 0.008350 -0.006030 -0.002139 17 O 0.015362 0.000476 -0.008603 -0.012863 0.004348 0.002580 18 H -0.000311 0.000035 0.000017 -0.000134 -0.000147 -0.000085 19 O 0.002815 -0.001947 -0.002059 -0.002902 0.004453 0.001360 20 O 0.000078 -0.000249 0.001497 0.001025 -0.000918 -0.000268 13 14 15 16 17 18 1 C -0.000029 -0.000194 0.002063 0.014210 -0.005397 0.000199 2 H -0.000021 -0.000022 0.000091 -0.001523 -0.000081 0.000246 3 H -0.000051 -0.000005 -0.000096 -0.000285 0.000178 0.000003 4 H 0.000099 0.000014 0.000256 0.013249 -0.002803 -0.000112 5 C 0.000751 0.000979 -0.004539 -0.024799 0.011817 0.000812 6 H 0.000672 0.000095 -0.001896 -0.008462 -0.000909 -0.000115 7 C -0.000814 -0.001037 0.005555 -0.019623 0.015362 -0.000311 8 H 0.000800 0.000180 -0.000656 -0.000330 0.000476 0.000035 9 C 0.001032 0.001595 -0.005094 0.008064 -0.008603 0.000017 10 H 0.001149 0.002439 -0.004449 0.008350 -0.012863 -0.000134 11 H -0.002329 -0.002757 0.003998 -0.006030 0.004348 -0.000147 12 C -0.001254 -0.002084 0.002641 -0.002139 0.002580 -0.000085 13 H 0.000410 0.001291 -0.001997 0.000229 -0.000460 0.000004 14 H 0.001291 0.002481 -0.002947 0.000493 -0.000784 0.000008 15 H -0.001997 -0.002947 0.007684 -0.001403 0.001963 -0.000027 16 O 0.000229 0.000493 -0.001403 0.471658 -0.168007 0.000879 17 O -0.000460 -0.000784 0.001963 -0.168007 0.867418 -0.000414 18 H 0.000004 0.000008 -0.000027 0.000879 -0.000414 -0.000967 19 O 0.000028 -0.000072 0.000349 -0.002452 0.002705 0.000008 20 O -0.000027 -0.000015 -0.000045 0.000694 0.000224 0.000133 19 20 1 C 0.001724 -0.000999 2 H -0.000196 -0.000177 3 H 0.000187 0.000236 4 H 0.000369 -0.000141 5 C -0.003858 -0.001267 6 H -0.001388 0.000271 7 C 0.002815 0.000078 8 H -0.001947 -0.000249 9 C -0.002059 0.001497 10 H -0.002902 0.001025 11 H 0.004453 -0.000918 12 C 0.001360 -0.000268 13 H 0.000028 -0.000027 14 H -0.000072 -0.000015 15 H 0.000349 -0.000045 16 O -0.002452 0.000694 17 O 0.002705 0.000224 18 H 0.000008 0.000133 19 O 0.003010 -0.001435 20 O -0.001435 0.004194 Mulliken charges and spin densities: 1 2 1 C -1.330808 0.002278 2 H 0.293729 -0.000801 3 H 0.259357 0.000429 4 H 0.207399 0.002437 5 C 0.592054 -0.015381 6 H 0.532658 0.004331 7 C 0.585030 0.011642 8 H 0.452345 0.002414 9 C -0.463213 0.005447 10 H 0.247015 -0.008382 11 H 0.267062 0.002780 12 C -1.045632 -0.000847 13 H 0.265100 -0.000519 14 H 0.195207 -0.000345 15 H 0.337807 0.001451 16 O -0.264640 0.282773 17 O -0.396479 0.706752 18 H 0.190947 0.000032 19 O -0.559794 0.000698 20 O -0.365143 0.002812 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.570323 0.004343 5 C 1.124712 -0.011050 7 C 1.037375 0.014056 9 C 0.050864 -0.000155 12 C -0.247519 -0.000260 16 O -0.264640 0.282773 17 O -0.396479 0.706752 19 O -0.559794 0.000698 20 O -0.174196 0.002843 Electronic spatial extent (au): = 1236.9952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2459 Y= -1.0194 Z= 2.5423 Tot= 2.7501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3308 YY= -62.5506 ZZ= -54.3005 XY= -0.9184 XZ= -0.2240 YZ= -2.7832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3965 YY= -6.8233 ZZ= 1.4268 XY= -0.9184 XZ= -0.2240 YZ= -2.7832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4658 YYY= -9.2917 ZZZ= -4.7790 XYY= 1.4247 XXY= 3.7508 XXZ= -6.3205 XZZ= 5.4344 YZZ= 5.1524 YYZ= 4.2246 XYZ= -4.6262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -696.9003 YYYY= -531.1220 ZZZZ= -336.9726 XXXY= 0.6429 XXXZ= -1.2649 YYYX= -10.6970 YYYZ= 2.9789 ZZZX= -7.7159 ZZZY= -0.7168 XXYY= -197.5394 XXZZ= -172.6363 YYZZ= -153.0339 XXYZ= -3.4688 YYXZ= -1.0452 ZZXY= 4.0851 N-N= 5.164573119556D+02 E-N=-2.199677374649D+03 KE= 4.950146384177D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00220 2.47407 0.88281 0.82526 2 H(1) -0.00014 -0.61224 -0.21846 -0.20422 3 H(1) 0.00008 0.36727 0.13105 0.12251 4 H(1) -0.00009 -0.41321 -0.14744 -0.13783 5 C(13) -0.01025 -11.52496 -4.11239 -3.84431 6 H(1) 0.00175 7.83581 2.79601 2.61374 7 C(13) 0.00762 8.56744 3.05708 2.85779 8 H(1) 0.00092 4.12196 1.47082 1.37494 9 C(13) 0.00082 0.92712 0.33082 0.30926 10 H(1) 0.00061 2.71342 0.96822 0.90510 11 H(1) 0.00097 4.31412 1.53938 1.43903 12 C(13) -0.00026 -0.29369 -0.10480 -0.09797 13 H(1) -0.00001 -0.05139 -0.01834 -0.01714 14 H(1) -0.00002 -0.06999 -0.02498 -0.02335 15 H(1) 0.00000 -0.01944 -0.00694 -0.00649 16 O(17) 0.04173 -25.29886 -9.02726 -8.43879 17 O(17) 0.03904 -23.66746 -8.44514 -7.89461 18 H(1) -0.00008 -0.33582 -0.11983 -0.11202 19 O(17) 0.00150 -0.91009 -0.32474 -0.30357 20 O(17) -0.00024 0.14490 0.05170 0.04833 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002092 -0.004412 0.006504 2 Atom 0.000087 -0.000838 0.000751 3 Atom -0.001825 -0.002058 0.003883 4 Atom 0.000795 -0.004647 0.003852 5 Atom -0.004909 -0.007512 0.012421 6 Atom -0.007744 -0.010321 0.018064 7 Atom -0.004661 0.014356 -0.009695 8 Atom -0.002872 -0.000801 0.003673 9 Atom 0.000700 0.000759 -0.001459 10 Atom 0.003406 0.003597 -0.007003 11 Atom 0.000389 0.001409 -0.001798 12 Atom 0.002924 -0.002573 -0.000352 13 Atom 0.000902 -0.001385 0.000483 14 Atom 0.002777 -0.001516 -0.001261 15 Atom 0.004433 -0.004611 0.000178 16 Atom -0.139655 0.692450 -0.552795 17 Atom -0.166754 1.311779 -1.145026 18 Atom -0.004230 0.010573 -0.006343 19 Atom 0.000609 0.002124 -0.002733 20 Atom -0.009895 0.019595 -0.009700 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003933 0.008320 0.006008 2 Atom 0.003583 0.004559 0.003765 3 Atom 0.000557 0.001777 0.001696 4 Atom -0.000655 0.007009 -0.000491 5 Atom -0.004409 -0.002178 0.009887 6 Atom 0.000587 -0.005838 -0.000164 7 Atom -0.019481 -0.006750 0.012914 8 Atom -0.001420 -0.001684 0.003362 9 Atom -0.006645 -0.005247 0.006059 10 Atom -0.011437 -0.000986 0.002414 11 Atom -0.002983 -0.001031 0.001212 12 Atom -0.001537 -0.003699 0.001208 13 Atom -0.000761 -0.002383 0.000797 14 Atom -0.001093 -0.001704 0.000474 15 Atom 0.000273 -0.006463 -0.000038 16 Atom -1.044127 0.372645 -0.571102 17 Atom -1.955855 0.679301 -1.019235 18 Atom 0.003825 -0.000698 -0.002720 19 Atom -0.004160 0.001384 0.001743 20 Atom -0.005995 -0.000982 0.005653 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 -0.990 -0.353 -0.330 0.7324 -0.6637 -0.1517 1 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 0.4737 0.6568 -0.5866 Bcc 0.0143 1.922 0.686 0.641 0.4890 0.3578 0.7955 Baa -0.0042 -2.220 -0.792 -0.741 0.7814 -0.1586 -0.6036 2 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 -0.2051 0.8482 -0.4884 Bcc 0.0080 4.287 1.530 1.430 0.5894 0.5055 0.6302 Baa -0.0025 -1.356 -0.484 -0.452 -0.3627 0.9209 -0.1428 3 H(1) Bbb -0.0023 -1.233 -0.440 -0.411 0.8924 0.2991 -0.3379 Bcc 0.0049 2.589 0.924 0.863 0.2684 0.2500 0.9303 Baa -0.0050 -2.661 -0.950 -0.888 0.6631 0.5618 -0.4946 4 H(1) Bbb -0.0046 -2.430 -0.867 -0.810 -0.4090 0.8254 0.3892 Bcc 0.0095 5.091 1.816 1.698 0.6269 -0.0558 0.7771 Baa -0.0130 -1.741 -0.621 -0.581 0.3924 0.8680 -0.3043 5 C(13) Bbb -0.0042 -0.557 -0.199 -0.186 0.9043 -0.3037 0.3000 Bcc 0.0171 2.298 0.820 0.766 -0.1680 0.3929 0.9041 Baa -0.0105 -5.610 -2.002 -1.871 -0.3299 0.9420 -0.0620 6 H(1) Bbb -0.0088 -4.701 -1.677 -1.568 0.9201 0.3355 0.2019 Bcc 0.0193 10.312 3.679 3.440 -0.2110 -0.0096 0.9774 Baa -0.0173 -2.319 -0.827 -0.774 0.7153 0.5920 -0.3714 7 C(13) Bbb -0.0144 -1.926 -0.687 -0.643 0.4951 -0.0541 0.8672 Bcc 0.0316 4.245 1.515 1.416 -0.4933 0.8041 0.3318 Baa -0.0036 -1.917 -0.684 -0.640 0.8881 0.4596 -0.0068 8 H(1) Bbb -0.0024 -1.283 -0.458 -0.428 -0.3941 0.7536 -0.5261 Bcc 0.0060 3.201 1.142 1.068 -0.2367 0.4699 0.8504 Baa -0.0065 -0.878 -0.313 -0.293 0.1523 0.7094 -0.6881 9 C(13) Bbb -0.0056 -0.745 -0.266 -0.249 0.7882 0.3329 0.5176 Bcc 0.0121 1.623 0.579 0.541 -0.5963 0.6212 0.5085 Baa -0.0086 -4.615 -1.647 -1.539 0.5352 0.6142 -0.5799 10 H(1) Bbb -0.0066 -3.495 -1.247 -1.166 0.4776 0.3462 0.8075 Bcc 0.0152 8.111 2.894 2.705 -0.6967 0.7092 0.1081 Baa -0.0022 -1.180 -0.421 -0.394 0.2215 -0.1406 0.9650 11 H(1) Bbb -0.0021 -1.135 -0.405 -0.378 0.7492 0.6580 -0.0760 Bcc 0.0043 2.314 0.826 0.772 -0.6243 0.7398 0.2511 Baa -0.0031 -0.417 -0.149 -0.139 -0.0690 0.8764 -0.4766 12 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 0.5771 0.4247 0.6975 Bcc 0.0058 0.776 0.277 0.259 0.8137 -0.2269 -0.5351 Baa -0.0017 -0.932 -0.333 -0.311 0.4691 -0.5443 0.6954 13 H(1) Bbb -0.0016 -0.850 -0.303 -0.283 0.5170 0.8077 0.2835 Bcc 0.0033 1.782 0.636 0.594 0.7160 -0.2266 -0.6603 Baa -0.0019 -1.024 -0.365 -0.342 0.2099 -0.4508 0.8676 14 H(1) Bbb -0.0018 -0.936 -0.334 -0.312 0.3460 0.8642 0.3653 Bcc 0.0037 1.960 0.699 0.654 0.9145 -0.2235 -0.3373 Baa -0.0047 -2.507 -0.895 -0.836 -0.3302 0.8397 -0.4311 15 H(1) Bbb -0.0044 -2.355 -0.840 -0.786 0.4844 0.5427 0.6862 Bcc 0.0091 4.863 1.735 1.622 0.8101 0.0177 -0.5860 Baa -0.8492 61.447 21.926 20.496 0.7970 0.5891 0.1330 16 O(17) Bbb -0.7656 55.402 19.769 18.480 -0.2819 0.1681 0.9446 Bcc 1.6148 -116.848 -41.694 -38.976 -0.5341 0.7904 -0.3001 Baa -1.5325 110.893 39.570 36.990 0.5767 0.5966 0.5581 17 O(17) Bbb -1.4907 107.867 38.490 35.981 -0.6091 -0.1413 0.7804 Bcc 3.0233 -218.761 -78.059 -72.971 -0.5444 0.7900 -0.2819 Baa -0.0068 -3.615 -1.290 -1.206 0.0572 0.1423 0.9882 18 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.9706 -0.2397 -0.0217 Bcc 0.0119 6.368 2.272 2.124 0.2338 0.9603 -0.1519 Baa -0.0050 0.361 0.129 0.120 -0.5303 -0.4813 0.6979 19 O(17) Bbb -0.0006 0.046 0.016 0.015 0.5694 0.4077 0.7138 Bcc 0.0056 -0.407 -0.145 -0.136 -0.6281 0.7760 0.0579 Baa -0.0111 0.804 0.287 0.268 0.9214 0.2367 -0.3081 20 O(17) Bbb -0.0107 0.775 0.276 0.258 0.3400 -0.1071 0.9343 Bcc 0.0218 -1.578 -0.563 -0.526 -0.1881 0.9657 0.1791 --------------------------------------------------------------------------------- 1\1\GINC-NODE214\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\17-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,1.8443461 714,-0.4384103294,1.4368179151\H,2.3453729291,0.4856871389,1.153859794 1\H,1.5450775817,-0.3507626179,2.4805009516\H,2.54301634,-1.2675188138 ,1.3449739119\C,0.6209614043,-0.6770798446,0.5795848831\H,0.1391043773 ,-1.6209307161,0.8300995721\C,-0.4096513186,0.4580120442,0.664159546\H ,-0.6722924961,0.530838637,1.7249632568\C,-1.6867522844,0.2481236776,- 0.1377607282\H,-1.4475598693,0.1191999407,-1.1913971982\H,-2.260616595 3,1.1719837901,-0.0568949097\C,-2.5183236084,-0.9291803936,0.357593200 7\H,-2.7279707235,-0.8514776156,1.4264088905\H,-3.4737384511,-0.960647 2139,-0.1639526543\H,-2.0187156473,-1.8801213544,0.1746740245\O,1.1060 734506,-0.8221722396,-0.7861282676\O,0.3892675224,-1.6446314864,-1.496 0514457\H,1.165786734,1.5331186901,-1.1736258106\O,0.1894822921,1.7267 654785,0.4314143216\O,0.3261581911,1.959569228,-0.9661972538\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8602812\S2=0.754613\S2-1=0.\S2A=0.7 50014\RMSD=2.330e-09\RMSF=7.785e-06\Dipole=0.0821662,-0.4655981,0.9731 923\Quadrupole=4.0219447,-4.7401992,0.7182544,0.5268905,0.3102431,-2.5 099276\PG=C01 [X(C5H11O4)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 5 days 1 hours 29 minutes 30.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 18:53:45 2018. 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: "23-hp-ss-avtz-16ooh-15-2b06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.8443461714,-0.4384103294,1.4368179151 H,0,2.3453729291,0.4856871389,1.1538597941 H,0,1.5450775817,-0.3507626179,2.4805009516 H,0,2.54301634,-1.2675188138,1.3449739119 C,0,0.6209614043,-0.6770798446,0.5795848831 H,0,0.1391043773,-1.6209307161,0.8300995721 C,0,-0.4096513186,0.4580120442,0.664159546 H,0,-0.6722924961,0.530838637,1.7249632568 C,0,-1.6867522844,0.2481236776,-0.1377607282 H,0,-1.4475598693,0.1191999407,-1.1913971982 H,0,-2.2606165953,1.1719837901,-0.0568949097 C,0,-2.5183236084,-0.9291803936,0.3575932007 H,0,-2.7279707235,-0.8514776156,1.4264088905 H,0,-3.4737384511,-0.9606472139,-0.1639526543 H,0,-2.0187156473,-1.8801213544,0.1746740245 O,0,1.1060734506,-0.8221722396,-0.7861282676 O,0,0.3892675224,-1.6446314864,-1.4960514457 H,0,1.165786734,1.5331186901,-1.1736258106 O,0,0.1894822921,1.7267654785,0.4314143216 O,0,0.3261581911,1.959569228,-0.9661972538 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5128 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5355 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4566 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5225 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4223 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5241 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.092 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3016 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9643 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8902 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.23 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0291 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5779 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4787 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5617 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3606 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.2632 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.1227 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.3334 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.0658 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.4155 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 105.275 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.5995 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.5731 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.5514 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.5484 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.9624 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.9963 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 106.5912 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1387 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7288 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0676 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0697 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.5868 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.2038 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.6782 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.602 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.3271 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.2569 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 113.012 calculate D2E/DX2 analytically ! ! A32 A(7,19,20) 110.3049 calculate D2E/DX2 analytically ! ! A33 A(18,20,19) 102.8548 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.6249 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.6589 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.6405 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -63.3579 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 60.3583 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.3424 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 56.22 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.9362 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -58.7645 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -58.0141 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -177.7861 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 51.3238 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 66.8056 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -52.9664 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 176.1434 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -176.8656 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 63.3624 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -67.5277 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 147.4762 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 28.9341 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -89.4123 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -59.0205 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -174.3634 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 64.5243 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -176.985 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 67.6721 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -53.4402 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 71.2049 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -44.138 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -165.2503 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 81.7454 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -166.5427 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -50.4867 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 53.4773 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 172.9587 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -67.9338 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 176.9829 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -63.5357 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 55.5718 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -65.6479 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 53.8334 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 172.9409 calculate D2E/DX2 analytically ! ! D43 D(7,19,20,18) -85.627 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 6 0 1.844346 -0.438410 1.436818 2 1 0 2.345373 0.485687 1.153860 3 1 0 1.545078 -0.350763 2.480501 4 1 0 2.543016 -1.267519 1.344974 5 6 0 0.620961 -0.677080 0.579585 6 1 0 0.139104 -1.620931 0.830100 7 6 0 -0.409651 0.458012 0.664160 8 1 0 -0.672292 0.530839 1.724963 9 6 0 -1.686752 0.248124 -0.137761 10 1 0 -1.447560 0.119200 -1.191397 11 1 0 -2.260617 1.171984 -0.056895 12 6 0 -2.518324 -0.929180 0.357593 13 1 0 -2.727971 -0.851478 1.426409 14 1 0 -3.473738 -0.960647 -0.163953 15 1 0 -2.018716 -1.880121 0.174674 16 8 0 1.106073 -0.822172 -0.786128 17 8 0 0.389268 -1.644631 -1.496051 18 1 0 1.165787 1.533119 -1.173626 19 8 0 0.189482 1.726765 0.431414 20 8 0 0.326158 1.959569 -0.966197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088600 0.000000 3 H 1.089274 1.760709 0.000000 4 H 1.088116 1.774632 1.767978 0.000000 5 C 1.512773 2.157641 2.138681 2.151449 0.000000 6 H 2.162016 3.067618 2.512750 2.483705 1.088944 7 C 2.545796 2.798344 2.788221 3.487006 1.535496 8 H 2.712184 3.071564 2.502956 3.703605 2.107953 9 C 3.926740 4.240608 4.202224 4.731450 2.587688 10 H 4.249128 4.474470 4.760208 4.927562 2.837115 11 H 4.655670 4.811660 4.820834 5.566983 3.482475 12 C 4.520892 5.127517 4.620880 5.167839 3.157205 13 H 4.590949 5.253676 4.429534 5.288008 3.458738 14 H 5.578281 6.139265 5.705577 6.210666 4.171310 15 H 4.312167 5.059755 4.511807 4.749135 2.929020 16 O 2.373565 2.647624 3.329537 2.608589 1.456557 17 O 3.489118 3.922580 4.338544 3.585007 2.301761 18 H 3.340926 2.811712 4.128621 4.010446 2.873249 19 O 2.904720 2.590380 3.217533 3.916561 2.446753 20 O 3.718828 3.277834 4.324711 4.546435 3.070549 6 7 8 9 10 6 H 0.000000 7 C 2.156542 0.000000 8 H 2.467642 1.095257 0.000000 9 C 2.786372 1.522536 2.139812 0.000000 10 H 3.103548 2.152937 3.045594 1.088110 0.000000 11 H 3.787584 2.110864 2.471611 1.090586 1.748288 12 C 2.786342 2.542594 2.721982 1.524117 2.155228 13 H 3.027831 2.769547 2.495144 2.177128 3.071575 14 H 3.804832 3.476635 3.693323 2.157576 2.515375 15 H 2.270011 2.880200 3.166856 2.176521 2.487902 16 O 2.045785 2.457565 3.361369 3.060358 2.751630 17 O 2.339684 3.118636 4.029208 3.120470 2.564732 18 H 3.875180 2.648644 3.575601 3.295635 2.971374 19 O 3.371729 1.422275 1.961164 2.455728 2.810283 20 O 4.010193 2.335413 3.206325 2.768964 2.565882 11 12 13 14 15 11 H 0.000000 12 C 2.157106 0.000000 13 H 2.552059 1.091951 0.000000 14 H 2.455859 1.088953 1.759925 0.000000 15 H 3.070421 1.089659 1.768613 1.754193 0.000000 16 O 3.980332 3.802079 4.426745 4.623954 3.436089 17 O 4.126303 3.521641 4.345922 4.143083 2.940266 18 H 3.621843 4.688306 5.254315 5.363162 4.858927 19 O 2.559143 3.793641 4.018567 4.582121 4.236943 20 O 2.852810 4.264783 4.791060 4.859061 4.641470 16 17 18 19 20 16 O 0.000000 17 O 1.301630 0.000000 18 H 2.387701 3.287102 0.000000 19 O 2.969787 3.888619 1.888604 0.000000 20 O 2.894612 3.643486 0.964294 1.423445 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902195 -0.538185 1.328087 2 1 0 2.484927 0.296339 0.942026 3 1 0 1.689666 -0.340576 2.377991 4 1 0 2.492548 -1.449652 1.259476 5 6 0 0.601860 -0.689050 0.569899 6 1 0 0.033551 -1.547763 0.924067 7 6 0 -0.282696 0.564743 0.627459 8 1 0 -0.459427 0.744505 1.693311 9 6 0 -1.629026 0.452797 -0.074666 10 1 0 -1.481476 0.220820 -1.127472 11 1 0 -2.085591 1.442304 -0.032240 12 6 0 -2.553367 -0.577500 0.563310 13 1 0 -2.676462 -0.398700 1.633467 14 1 0 -3.540575 -0.531307 0.106031 15 1 0 -2.180721 -1.592224 0.426100 16 8 0 0.969113 -0.988965 -0.807321 17 8 0 0.113965 -1.768161 -1.403824 18 1 0 1.271866 1.308186 -1.383995 19 8 0 0.440460 1.732350 0.257855 20 8 0 0.503699 1.846180 -1.159621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6016091 1.4648881 1.1759166 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 516.4703321940 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 = 516.4573119556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2b06.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) = -497.860281210 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 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 0.73470479D+02 **** Warning!!: The largest beta MO coefficient is 0.87177942D+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= 6.43D+01 1.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.17D+00 5.81D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.56D-01 7.98D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-02 1.11D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-04 1.48D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-06 9.79D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-08 8.40D-06. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-10 7.33D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-12 6.68D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.52D-14 7.63D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-15 4.59D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 81.94 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 -- -19.38303 -19.33076 -19.32006 -19.31116 -10.36599 Alpha occ. eigenvalues -- -10.35859 -10.29872 -10.28909 -10.28190 -1.31707 Alpha occ. eigenvalues -- -1.24158 -1.03135 -0.99716 -0.89512 -0.86061 Alpha occ. eigenvalues -- -0.79032 -0.73268 -0.70182 -0.64501 -0.62754 Alpha occ. eigenvalues -- -0.59785 -0.58721 -0.56893 -0.55688 -0.54267 Alpha occ. eigenvalues -- -0.53117 -0.50208 -0.49083 -0.47381 -0.46855 Alpha occ. eigenvalues -- -0.45499 -0.43864 -0.43024 -0.39559 -0.37621 Alpha occ. eigenvalues -- -0.37442 -0.35628 Alpha virt. eigenvalues -- 0.02681 0.03408 0.03976 0.04105 0.05390 Alpha virt. eigenvalues -- 0.05555 0.05776 0.06262 0.07004 0.07911 Alpha virt. eigenvalues -- 0.08159 0.09592 0.10309 0.10662 0.11228 Alpha virt. eigenvalues -- 0.11453 0.11618 0.12116 0.12593 0.12939 Alpha virt. eigenvalues -- 0.13025 0.14335 0.14803 0.14911 0.14987 Alpha virt. eigenvalues -- 0.15588 0.15847 0.16465 0.17052 0.17741 Alpha virt. eigenvalues -- 0.17872 0.18805 0.19520 0.20309 0.20855 Alpha virt. eigenvalues -- 0.21222 0.21400 0.22247 0.22920 0.23258 Alpha virt. eigenvalues -- 0.23832 0.24309 0.25253 0.25647 0.25899 Alpha virt. eigenvalues -- 0.26329 0.26536 0.27021 0.27450 0.27840 Alpha virt. eigenvalues -- 0.27895 0.28532 0.29333 0.29590 0.30372 Alpha virt. eigenvalues -- 0.30746 0.31283 0.31629 0.32190 0.32947 Alpha virt. eigenvalues -- 0.33314 0.34008 0.34564 0.35433 0.35796 Alpha virt. eigenvalues -- 0.36447 0.36837 0.37383 0.37691 0.37999 Alpha virt. eigenvalues -- 0.38495 0.38781 0.39307 0.39447 0.40532 Alpha virt. eigenvalues -- 0.40673 0.41270 0.41740 0.41877 0.42424 Alpha virt. eigenvalues -- 0.42823 0.43913 0.44501 0.44639 0.45187 Alpha virt. eigenvalues -- 0.45535 0.46039 0.46356 0.46649 0.47854 Alpha virt. eigenvalues -- 0.48062 0.48739 0.48946 0.49193 0.50438 Alpha virt. eigenvalues -- 0.51051 0.51520 0.51787 0.52498 0.52778 Alpha virt. eigenvalues -- 0.53707 0.54186 0.54715 0.55196 0.55565 Alpha virt. eigenvalues -- 0.55833 0.56370 0.57000 0.57777 0.58092 Alpha virt. eigenvalues -- 0.59094 0.59284 0.60400 0.60817 0.61376 Alpha virt. eigenvalues -- 0.62372 0.63052 0.63261 0.64711 0.65391 Alpha virt. eigenvalues -- 0.65616 0.66807 0.67019 0.67741 0.69020 Alpha virt. eigenvalues -- 0.69180 0.70645 0.71605 0.72703 0.73340 Alpha virt. eigenvalues -- 0.74093 0.74405 0.74984 0.75635 0.76444 Alpha virt. eigenvalues -- 0.77326 0.78028 0.78033 0.78735 0.79222 Alpha virt. eigenvalues -- 0.79977 0.80817 0.80952 0.82396 0.82610 Alpha virt. eigenvalues -- 0.84011 0.84307 0.85271 0.85799 0.86359 Alpha virt. eigenvalues -- 0.86878 0.87822 0.88793 0.89412 0.89670 Alpha virt. eigenvalues -- 0.90463 0.90943 0.91297 0.91846 0.92778 Alpha virt. eigenvalues -- 0.93149 0.93916 0.94264 0.94703 0.95353 Alpha virt. eigenvalues -- 0.96326 0.97234 0.97950 0.98911 0.99469 Alpha virt. eigenvalues -- 1.00150 1.00278 1.00881 1.01113 1.01811 Alpha virt. eigenvalues -- 1.02143 1.03053 1.04240 1.04854 1.05402 Alpha virt. eigenvalues -- 1.06288 1.06934 1.07401 1.07465 1.08642 Alpha virt. eigenvalues -- 1.09593 1.10081 1.10731 1.11048 1.11763 Alpha virt. eigenvalues -- 1.12443 1.13350 1.13877 1.14384 1.15020 Alpha virt. eigenvalues -- 1.15726 1.16556 1.16937 1.18207 1.18648 Alpha virt. eigenvalues -- 1.19056 1.20470 1.21109 1.22021 1.22970 Alpha virt. eigenvalues -- 1.23566 1.23659 1.25081 1.25717 1.27026 Alpha virt. eigenvalues -- 1.27597 1.28125 1.28401 1.29719 1.30040 Alpha virt. eigenvalues -- 1.30653 1.32322 1.33095 1.33231 1.34401 Alpha virt. eigenvalues -- 1.36112 1.36977 1.37443 1.38129 1.38246 Alpha virt. eigenvalues -- 1.39071 1.40636 1.41179 1.41783 1.42798 Alpha virt. eigenvalues -- 1.43979 1.44079 1.44964 1.45854 1.47586 Alpha virt. eigenvalues -- 1.48800 1.49151 1.49571 1.50980 1.51107 Alpha virt. eigenvalues -- 1.51788 1.52770 1.53386 1.54365 1.54907 Alpha virt. eigenvalues -- 1.55053 1.56099 1.56440 1.57909 1.58077 Alpha virt. eigenvalues -- 1.59152 1.59698 1.60104 1.60677 1.61175 Alpha virt. eigenvalues -- 1.61414 1.62546 1.63086 1.64448 1.65387 Alpha virt. eigenvalues -- 1.65885 1.67302 1.67775 1.69021 1.69444 Alpha virt. eigenvalues -- 1.70181 1.71289 1.72291 1.72375 1.72700 Alpha virt. eigenvalues -- 1.73613 1.74346 1.74471 1.76639 1.77357 Alpha virt. eigenvalues -- 1.78938 1.79371 1.80741 1.81478 1.82103 Alpha virt. eigenvalues -- 1.82984 1.83749 1.84562 1.85375 1.86260 Alpha virt. eigenvalues -- 1.87334 1.88057 1.88679 1.89017 1.90483 Alpha virt. eigenvalues -- 1.91187 1.92085 1.92116 1.93382 1.94878 Alpha virt. eigenvalues -- 1.96061 1.97556 1.97982 1.99127 2.00987 Alpha virt. eigenvalues -- 2.02431 2.02653 2.04534 2.06231 2.06611 Alpha virt. eigenvalues -- 2.08201 2.08891 2.09549 2.10591 2.11957 Alpha virt. eigenvalues -- 2.12852 2.13704 2.14173 2.15404 2.16694 Alpha virt. eigenvalues -- 2.17442 2.18296 2.19228 2.19707 2.20689 Alpha virt. eigenvalues -- 2.21478 2.22509 2.22893 2.24764 2.24979 Alpha virt. eigenvalues -- 2.27250 2.28052 2.28749 2.29372 2.31366 Alpha virt. eigenvalues -- 2.32977 2.33970 2.34882 2.36380 2.37136 Alpha virt. eigenvalues -- 2.37911 2.39511 2.39703 2.42335 2.42986 Alpha virt. eigenvalues -- 2.43656 2.44071 2.48306 2.49062 2.49905 Alpha virt. eigenvalues -- 2.51261 2.53411 2.54176 2.56665 2.57901 Alpha virt. eigenvalues -- 2.59209 2.59714 2.62300 2.64981 2.65624 Alpha virt. eigenvalues -- 2.66690 2.68083 2.70254 2.71528 2.73894 Alpha virt. eigenvalues -- 2.75448 2.77399 2.79478 2.81140 2.83097 Alpha virt. eigenvalues -- 2.84948 2.87109 2.87353 2.90110 2.92621 Alpha virt. eigenvalues -- 2.95320 2.95460 2.96587 2.97519 3.00115 Alpha virt. eigenvalues -- 3.03208 3.05209 3.06567 3.08488 3.09254 Alpha virt. eigenvalues -- 3.11351 3.14045 3.18416 3.18665 3.19969 Alpha virt. eigenvalues -- 3.22661 3.25035 3.25405 3.27486 3.28181 Alpha virt. eigenvalues -- 3.30413 3.31094 3.33174 3.33681 3.34962 Alpha virt. eigenvalues -- 3.38225 3.40056 3.40957 3.42449 3.43235 Alpha virt. eigenvalues -- 3.44831 3.46123 3.47318 3.47469 3.49584 Alpha virt. eigenvalues -- 3.51157 3.52150 3.52779 3.54033 3.55247 Alpha virt. eigenvalues -- 3.57844 3.58447 3.59737 3.60200 3.62968 Alpha virt. eigenvalues -- 3.64062 3.64273 3.65915 3.67015 3.67512 Alpha virt. eigenvalues -- 3.70246 3.71309 3.71713 3.73574 3.74832 Alpha virt. eigenvalues -- 3.75046 3.75726 3.76718 3.77613 3.80861 Alpha virt. eigenvalues -- 3.81042 3.83457 3.84100 3.85045 3.86164 Alpha virt. eigenvalues -- 3.88484 3.90614 3.91899 3.93022 3.94034 Alpha virt. eigenvalues -- 3.95612 3.96401 3.97189 3.99591 4.01479 Alpha virt. eigenvalues -- 4.02251 4.03369 4.04319 4.05143 4.06346 Alpha virt. eigenvalues -- 4.07250 4.09470 4.10100 4.10560 4.12054 Alpha virt. eigenvalues -- 4.12463 4.14495 4.15427 4.17820 4.18886 Alpha virt. eigenvalues -- 4.20199 4.21861 4.23569 4.25916 4.27239 Alpha virt. eigenvalues -- 4.29757 4.30347 4.31626 4.32112 4.33905 Alpha virt. eigenvalues -- 4.36550 4.38265 4.40569 4.41178 4.42225 Alpha virt. eigenvalues -- 4.44772 4.46092 4.47947 4.49191 4.50189 Alpha virt. eigenvalues -- 4.52428 4.53928 4.55998 4.57166 4.57584 Alpha virt. eigenvalues -- 4.59531 4.60861 4.62768 4.63105 4.66036 Alpha virt. eigenvalues -- 4.67291 4.67708 4.69062 4.70765 4.71974 Alpha virt. eigenvalues -- 4.73084 4.75012 4.76637 4.78095 4.80481 Alpha virt. eigenvalues -- 4.83373 4.84765 4.85926 4.87667 4.90923 Alpha virt. eigenvalues -- 4.92219 4.94022 4.95463 4.96011 4.97530 Alpha virt. eigenvalues -- 4.99159 4.99843 5.02523 5.03538 5.04856 Alpha virt. eigenvalues -- 5.07369 5.08669 5.09298 5.10057 5.11405 Alpha virt. eigenvalues -- 5.13777 5.14921 5.15766 5.17598 5.19725 Alpha virt. eigenvalues -- 5.21874 5.23391 5.24341 5.26043 5.27324 Alpha virt. eigenvalues -- 5.28918 5.29880 5.34093 5.35710 5.37591 Alpha virt. eigenvalues -- 5.38969 5.42164 5.43379 5.45253 5.48464 Alpha virt. eigenvalues -- 5.50168 5.52624 5.55000 5.57557 5.59100 Alpha virt. eigenvalues -- 5.61192 5.62066 5.65841 5.66789 5.71587 Alpha virt. eigenvalues -- 5.73317 5.80734 5.81472 5.83432 5.89590 Alpha virt. eigenvalues -- 5.91452 5.93768 5.94532 5.97581 5.97818 Alpha virt. eigenvalues -- 6.01002 6.03420 6.05401 6.09025 6.10644 Alpha virt. eigenvalues -- 6.17462 6.23079 6.25512 6.25780 6.32716 Alpha virt. eigenvalues -- 6.34561 6.35053 6.39934 6.42835 6.45002 Alpha virt. eigenvalues -- 6.48627 6.51097 6.52693 6.54831 6.55452 Alpha virt. eigenvalues -- 6.56223 6.59715 6.60211 6.63346 6.65423 Alpha virt. eigenvalues -- 6.67000 6.72144 6.72680 6.78108 6.78765 Alpha virt. eigenvalues -- 6.80482 6.83059 6.84548 6.92547 6.94052 Alpha virt. eigenvalues -- 6.95143 7.00096 7.01242 7.03572 7.04378 Alpha virt. eigenvalues -- 7.06518 7.10693 7.14887 7.16347 7.18264 Alpha virt. eigenvalues -- 7.21929 7.23866 7.27862 7.28932 7.36826 Alpha virt. eigenvalues -- 7.43391 7.46477 7.50843 7.65059 7.75401 Alpha virt. eigenvalues -- 7.79660 7.87683 7.93382 8.23537 8.36253 Alpha virt. eigenvalues -- 8.38667 13.76262 15.44187 15.55229 15.78284 Alpha virt. eigenvalues -- 17.31614 17.61439 17.70558 18.07193 19.25790 Beta occ. eigenvalues -- -19.37420 -19.32006 -19.31392 -19.31108 -10.36629 Beta occ. eigenvalues -- -10.35829 -10.29866 -10.28906 -10.28191 -1.28902 Beta occ. eigenvalues -- -1.24126 -1.02916 -0.97139 -0.89142 -0.84918 Beta occ. eigenvalues -- -0.78921 -0.72972 -0.69889 -0.63289 -0.60818 Beta occ. eigenvalues -- -0.59172 -0.58010 -0.56275 -0.54322 -0.53101 Beta occ. eigenvalues -- -0.51209 -0.49339 -0.48968 -0.46941 -0.46270 Beta occ. eigenvalues -- -0.45239 -0.43798 -0.42701 -0.38211 -0.36715 Beta occ. eigenvalues -- -0.35662 Beta virt. eigenvalues -- -0.04028 0.02702 0.03414 0.04029 0.04108 Beta virt. eigenvalues -- 0.05411 0.05566 0.05788 0.06311 0.07021 Beta virt. eigenvalues -- 0.07944 0.08186 0.09619 0.10400 0.10718 Beta virt. eigenvalues -- 0.11273 0.11479 0.11710 0.12131 0.12644 Beta virt. eigenvalues -- 0.12950 0.13096 0.14536 0.14836 0.14947 Beta virt. eigenvalues -- 0.15094 0.15620 0.15868 0.16524 0.17110 Beta virt. eigenvalues -- 0.17876 0.18034 0.19010 0.19712 0.20367 Beta virt. eigenvalues -- 0.20966 0.21271 0.21615 0.22300 0.23117 Beta virt. eigenvalues -- 0.23354 0.23940 0.24380 0.25360 0.25809 Beta virt. eigenvalues -- 0.26024 0.26436 0.26583 0.27083 0.27651 Beta virt. eigenvalues -- 0.27847 0.28031 0.28607 0.29427 0.29665 Beta virt. eigenvalues -- 0.30462 0.30817 0.31497 0.31671 0.32219 Beta virt. eigenvalues -- 0.33011 0.33372 0.34018 0.34645 0.35456 Beta virt. eigenvalues -- 0.35873 0.36482 0.36891 0.37425 0.37754 Beta virt. eigenvalues -- 0.38104 0.38497 0.38856 0.39345 0.39477 Beta virt. eigenvalues -- 0.40533 0.40694 0.41349 0.41767 0.41927 Beta virt. eigenvalues -- 0.42462 0.42845 0.43926 0.44529 0.44689 Beta virt. eigenvalues -- 0.45226 0.45583 0.46089 0.46379 0.46670 Beta virt. eigenvalues -- 0.47902 0.48077 0.48767 0.48994 0.49222 Beta virt. eigenvalues -- 0.50534 0.51085 0.51586 0.51841 0.52510 Beta virt. eigenvalues -- 0.52798 0.53752 0.54217 0.54728 0.55215 Beta virt. eigenvalues -- 0.55641 0.55847 0.56382 0.57015 0.57832 Beta virt. eigenvalues -- 0.58179 0.59131 0.59311 0.60481 0.60911 Beta virt. eigenvalues -- 0.61416 0.62391 0.63146 0.63363 0.64777 Beta virt. eigenvalues -- 0.65445 0.65666 0.66868 0.67039 0.67781 Beta virt. eigenvalues -- 0.69138 0.69207 0.70727 0.71656 0.72816 Beta virt. eigenvalues -- 0.73389 0.74158 0.74463 0.75073 0.75767 Beta virt. eigenvalues -- 0.76586 0.77377 0.78144 0.78160 0.78872 Beta virt. eigenvalues -- 0.79392 0.79998 0.80888 0.81021 0.82421 Beta virt. eigenvalues -- 0.82715 0.84020 0.84441 0.85346 0.85871 Beta virt. eigenvalues -- 0.86420 0.86924 0.87965 0.88856 0.89609 Beta virt. eigenvalues -- 0.89717 0.90587 0.90970 0.91372 0.91922 Beta virt. eigenvalues -- 0.92848 0.93201 0.93985 0.94315 0.94847 Beta virt. eigenvalues -- 0.95412 0.96454 0.97279 0.97990 0.98941 Beta virt. eigenvalues -- 0.99568 1.00257 1.00354 1.00930 1.01164 Beta virt. eigenvalues -- 1.01927 1.02200 1.03147 1.04444 1.05077 Beta virt. eigenvalues -- 1.05448 1.06369 1.06956 1.07433 1.07536 Beta virt. eigenvalues -- 1.08669 1.09644 1.10105 1.10785 1.11071 Beta virt. eigenvalues -- 1.11818 1.12531 1.13389 1.13974 1.14424 Beta virt. eigenvalues -- 1.15071 1.15805 1.16669 1.16983 1.18312 Beta virt. eigenvalues -- 1.18676 1.19082 1.20532 1.21127 1.22085 Beta virt. eigenvalues -- 1.23026 1.23642 1.23741 1.25141 1.25796 Beta virt. eigenvalues -- 1.27067 1.27660 1.28174 1.28435 1.29828 Beta virt. eigenvalues -- 1.30091 1.30778 1.32350 1.33119 1.33293 Beta virt. eigenvalues -- 1.34435 1.36262 1.37052 1.37590 1.38161 Beta virt. eigenvalues -- 1.38332 1.39179 1.40814 1.41259 1.41863 Beta virt. eigenvalues -- 1.42838 1.44124 1.44210 1.44997 1.45932 Beta virt. eigenvalues -- 1.47755 1.48841 1.49333 1.49739 1.51043 Beta virt. eigenvalues -- 1.51198 1.51877 1.52856 1.53450 1.54437 Beta virt. eigenvalues -- 1.54951 1.55124 1.56156 1.56511 1.57971 Beta virt. eigenvalues -- 1.58171 1.59175 1.59722 1.60182 1.60713 Beta virt. eigenvalues -- 1.61243 1.61485 1.62592 1.63158 1.64539 Beta virt. eigenvalues -- 1.65434 1.65918 1.67366 1.67831 1.69089 Beta virt. eigenvalues -- 1.69502 1.70271 1.71344 1.72348 1.72421 Beta virt. eigenvalues -- 1.72759 1.73655 1.74410 1.74641 1.76764 Beta virt. eigenvalues -- 1.77446 1.79070 1.79445 1.80828 1.81589 Beta virt. eigenvalues -- 1.82240 1.83054 1.83873 1.84653 1.85460 Beta virt. eigenvalues -- 1.86310 1.87475 1.88167 1.88789 1.89134 Beta virt. eigenvalues -- 1.90566 1.91266 1.92200 1.92266 1.93489 Beta virt. eigenvalues -- 1.94951 1.96227 1.97721 1.98048 1.99199 Beta virt. eigenvalues -- 2.01092 2.02551 2.02898 2.04882 2.06348 Beta virt. eigenvalues -- 2.06790 2.08490 2.09061 2.09725 2.10789 Beta virt. eigenvalues -- 2.12166 2.12956 2.13821 2.14287 2.15851 Beta virt. eigenvalues -- 2.16829 2.17784 2.18739 2.19927 2.20030 Beta virt. eigenvalues -- 2.20967 2.21774 2.22716 2.23276 2.24944 Beta virt. eigenvalues -- 2.25632 2.27526 2.28309 2.29170 2.29591 Beta virt. eigenvalues -- 2.31892 2.33340 2.34182 2.35127 2.36521 Beta virt. eigenvalues -- 2.37384 2.38277 2.39737 2.39866 2.42533 Beta virt. eigenvalues -- 2.43179 2.43773 2.44429 2.48549 2.49682 Beta virt. eigenvalues -- 2.50265 2.51595 2.53555 2.54500 2.57098 Beta virt. eigenvalues -- 2.58200 2.59440 2.59916 2.62568 2.65236 Beta virt. eigenvalues -- 2.65815 2.66855 2.68332 2.70441 2.71734 Beta virt. eigenvalues -- 2.74125 2.75704 2.77506 2.79822 2.81402 Beta virt. eigenvalues -- 2.83244 2.85172 2.87495 2.87639 2.90341 Beta virt. eigenvalues -- 2.92948 2.95516 2.95701 2.96808 2.97749 Beta virt. eigenvalues -- 3.00458 3.03347 3.05416 3.06803 3.08592 Beta virt. eigenvalues -- 3.09641 3.11531 3.14169 3.18466 3.18715 Beta virt. eigenvalues -- 3.20070 3.22758 3.25285 3.25525 3.27811 Beta virt. eigenvalues -- 3.28618 3.30686 3.31213 3.33501 3.34113 Beta virt. eigenvalues -- 3.35591 3.38291 3.40241 3.41105 3.42597 Beta virt. eigenvalues -- 3.43387 3.44928 3.46199 3.47364 3.47609 Beta virt. eigenvalues -- 3.49606 3.51222 3.52349 3.52928 3.54084 Beta virt. eigenvalues -- 3.55299 3.57909 3.58501 3.59823 3.60310 Beta virt. eigenvalues -- 3.63034 3.64136 3.64408 3.65946 3.67047 Beta virt. eigenvalues -- 3.67560 3.70319 3.71419 3.71771 3.73682 Beta virt. eigenvalues -- 3.74876 3.75115 3.75774 3.76765 3.77655 Beta virt. eigenvalues -- 3.80938 3.81084 3.83500 3.84153 3.85119 Beta virt. eigenvalues -- 3.86248 3.88522 3.90686 3.91953 3.93091 Beta virt. eigenvalues -- 3.94082 3.95687 3.96452 3.97244 3.99648 Beta virt. eigenvalues -- 4.01600 4.02299 4.03444 4.04409 4.05197 Beta virt. eigenvalues -- 4.06405 4.07284 4.09536 4.10144 4.10647 Beta virt. eigenvalues -- 4.12190 4.12646 4.14562 4.15515 4.17924 Beta virt. eigenvalues -- 4.19004 4.20312 4.21938 4.23890 4.26007 Beta virt. eigenvalues -- 4.27340 4.29887 4.30593 4.31763 4.32263 Beta virt. eigenvalues -- 4.34022 4.36624 4.38457 4.40674 4.41235 Beta virt. eigenvalues -- 4.42477 4.44962 4.46123 4.48166 4.49938 Beta virt. eigenvalues -- 4.50297 4.52972 4.54007 4.57086 4.57228 Beta virt. eigenvalues -- 4.57848 4.59585 4.61262 4.63074 4.63239 Beta virt. eigenvalues -- 4.66302 4.67415 4.67820 4.69533 4.71044 Beta virt. eigenvalues -- 4.72241 4.73215 4.75647 4.76836 4.78465 Beta virt. eigenvalues -- 4.80684 4.83548 4.84957 4.86066 4.88244 Beta virt. eigenvalues -- 4.91157 4.92434 4.94089 4.95606 4.96062 Beta virt. eigenvalues -- 4.97633 4.99221 4.99941 5.02587 5.03662 Beta virt. eigenvalues -- 5.04999 5.07628 5.08790 5.09370 5.10148 Beta virt. eigenvalues -- 5.11451 5.13847 5.14965 5.15843 5.17703 Beta virt. eigenvalues -- 5.19794 5.21913 5.23437 5.24400 5.26151 Beta virt. eigenvalues -- 5.27474 5.29033 5.29971 5.34135 5.35774 Beta virt. eigenvalues -- 5.37649 5.39005 5.42187 5.43442 5.45339 Beta virt. eigenvalues -- 5.48507 5.50248 5.52656 5.55033 5.57640 Beta virt. eigenvalues -- 5.59218 5.61272 5.62148 5.66022 5.66824 Beta virt. eigenvalues -- 5.71661 5.73476 5.80856 5.82015 5.83606 Beta virt. eigenvalues -- 5.90253 5.91897 5.93867 5.94734 5.98202 Beta virt. eigenvalues -- 5.99433 6.01046 6.03472 6.05641 6.09787 Beta virt. eigenvalues -- 6.10895 6.17602 6.24781 6.26598 6.28516 Beta virt. eigenvalues -- 6.33558 6.35871 6.38132 6.40856 6.43223 Beta virt. eigenvalues -- 6.45336 6.49664 6.51404 6.53423 6.55308 Beta virt. eigenvalues -- 6.56129 6.57856 6.60257 6.60608 6.64276 Beta virt. eigenvalues -- 6.66663 6.67758 6.72999 6.74452 6.78345 Beta virt. eigenvalues -- 6.79722 6.80898 6.88180 6.88755 6.93378 Beta virt. eigenvalues -- 6.94984 6.95709 7.00525 7.02561 7.03861 Beta virt. eigenvalues -- 7.05408 7.08607 7.11296 7.15604 7.18529 Beta virt. eigenvalues -- 7.20089 7.23833 7.25068 7.28253 7.31269 Beta virt. eigenvalues -- 7.37924 7.44301 7.47039 7.53024 7.65130 Beta virt. eigenvalues -- 7.75435 7.80068 7.88242 7.94622 8.23561 Beta virt. eigenvalues -- 8.37263 8.38706 13.79095 15.44884 15.55273 Beta virt. eigenvalues -- 15.78920 17.31619 17.61471 17.70555 18.07205 Beta virt. eigenvalues -- 19.25804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.810099 0.401499 0.434986 0.487829 -0.474381 -0.337075 2 H 0.401499 0.376556 -0.009137 -0.001422 -0.033797 -0.004607 3 H 0.434986 -0.009137 0.372064 -0.007033 -0.027042 -0.011699 4 H 0.487829 -0.001422 -0.007033 0.403224 -0.057900 -0.047121 5 C -0.474381 -0.033797 -0.027042 -0.057900 6.176353 0.174267 6 H -0.337075 -0.004607 -0.011699 -0.047121 0.174267 0.925859 7 C -0.012687 -0.030457 0.011864 -0.012673 -0.263332 0.061400 8 H -0.129156 -0.010808 -0.028574 -0.000693 0.026621 0.026104 9 C 0.003405 -0.002675 0.007696 -0.003795 0.097342 -0.015079 10 H -0.003893 0.000434 -0.000929 -0.000850 -0.059159 0.008724 11 H 0.012241 0.000205 0.002019 0.000192 -0.021290 -0.017621 12 C -0.006483 -0.003617 0.003349 0.000161 -0.052625 -0.014304 13 H 0.005247 0.000013 0.000488 0.000234 0.002476 -0.011166 14 H -0.002042 -0.000227 -0.000109 0.000008 0.002627 0.006284 15 H 0.002887 -0.000487 0.001450 -0.000326 0.002667 -0.019169 16 O 0.078642 0.005734 -0.004006 0.028540 -0.097624 -0.175495 17 O 0.006714 -0.001731 -0.000145 -0.001559 -0.013958 -0.076832 18 H -0.002362 0.003829 -0.000234 -0.000504 -0.030522 0.006388 19 O 0.053772 0.015528 -0.005962 0.007031 0.032089 -0.005271 20 O 0.001566 0.001438 0.001597 -0.000742 0.025135 -0.006246 7 8 9 10 11 12 1 C -0.012687 -0.129156 0.003405 -0.003893 0.012241 -0.006483 2 H -0.030457 -0.010808 -0.002675 0.000434 0.000205 -0.003617 3 H 0.011864 -0.028574 0.007696 -0.000929 0.002019 0.003349 4 H -0.012673 -0.000693 -0.003795 -0.000850 0.000192 0.000161 5 C -0.263332 0.026621 0.097342 -0.059159 -0.021290 -0.052625 6 H 0.061400 0.026104 -0.015079 0.008724 -0.017621 -0.014304 7 C 6.164820 0.165659 -0.211785 0.019012 -0.130932 0.078914 8 H 0.165659 0.748835 -0.155165 0.012050 -0.110181 0.014221 9 C -0.211785 -0.155165 5.927406 0.363566 0.490903 -0.090339 10 H 0.019012 0.012050 0.363566 0.578568 -0.097239 -0.013980 11 H -0.130932 -0.110181 0.490903 -0.097239 0.728463 -0.107304 12 C 0.078914 0.014221 -0.090339 -0.013980 -0.107304 6.009958 13 H -0.019307 -0.014482 0.018891 0.014136 -0.002917 0.378565 14 H 0.032417 0.011709 -0.066020 -0.020822 -0.033172 0.493150 15 H -0.056535 -0.017518 0.038467 -0.015647 0.026738 0.325342 16 O 0.068083 0.021691 0.023098 0.005311 0.001397 0.014043 17 O 0.009270 -0.012372 -0.000790 -0.025613 0.013864 0.001896 18 H 0.057171 0.001549 -0.026182 -0.010333 0.001491 0.002526 19 O -0.340749 0.009189 -0.023663 0.017136 -0.012279 0.009407 20 O -0.175182 -0.011027 0.087931 -0.017487 -0.011640 0.002753 13 14 15 16 17 18 1 C 0.005247 -0.002042 0.002887 0.078642 0.006714 -0.002362 2 H 0.000013 -0.000227 -0.000487 0.005734 -0.001731 0.003829 3 H 0.000488 -0.000109 0.001450 -0.004006 -0.000145 -0.000234 4 H 0.000234 0.000008 -0.000326 0.028540 -0.001559 -0.000504 5 C 0.002476 0.002627 0.002667 -0.097624 -0.013958 -0.030522 6 H -0.011166 0.006284 -0.019169 -0.175495 -0.076832 0.006388 7 C -0.019307 0.032417 -0.056535 0.068083 0.009270 0.057171 8 H -0.014482 0.011709 -0.017518 0.021691 -0.012372 0.001549 9 C 0.018891 -0.066020 0.038467 0.023098 -0.000790 -0.026182 10 H 0.014136 -0.020822 -0.015647 0.005311 -0.025613 -0.010333 11 H -0.002917 -0.033172 0.026738 0.001397 0.013864 0.001491 12 C 0.378565 0.493150 0.325342 0.014043 0.001896 0.002526 13 H 0.364678 -0.009252 0.001975 0.000207 0.002046 -0.000362 14 H -0.009252 0.418058 -0.024956 0.001139 -0.001827 0.000256 15 H 0.001975 -0.024956 0.383270 -0.003523 0.013736 0.000673 16 O 0.000207 0.001139 -0.003523 8.608292 -0.302107 0.009208 17 O 0.002046 -0.001827 0.013736 -0.302107 8.781066 0.002173 18 H -0.000362 0.000256 0.000673 0.009208 0.002173 0.588430 19 O 0.004271 -0.004743 0.005009 -0.023866 0.008241 0.050709 20 O -0.000839 0.002314 -0.001861 0.005876 -0.005592 0.155148 19 20 1 C 0.053772 0.001566 2 H 0.015528 0.001438 3 H -0.005962 0.001597 4 H 0.007031 -0.000742 5 C 0.032089 0.025135 6 H -0.005271 -0.006246 7 C -0.340749 -0.175182 8 H 0.009189 -0.011027 9 C -0.023663 0.087931 10 H 0.017136 -0.017487 11 H -0.012279 -0.011640 12 C 0.009407 0.002753 13 H 0.004271 -0.000839 14 H -0.004743 0.002314 15 H 0.005009 -0.001861 16 O -0.023866 0.005876 17 O 0.008241 -0.005592 18 H 0.050709 0.155148 19 O 8.990484 -0.226539 20 O -0.226539 8.538539 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.033813 -0.008220 -0.002426 0.022665 -0.052976 -0.007939 2 H -0.008220 -0.001334 0.002382 -0.003470 0.008010 0.001294 3 H -0.002426 0.002382 -0.000290 -0.002889 0.005726 0.001204 4 H 0.022665 -0.003470 -0.002889 0.017362 -0.037862 -0.005389 5 C -0.052976 0.008010 0.005726 -0.037862 0.069289 0.006441 6 H -0.007939 0.001294 0.001204 -0.005389 0.006441 0.016319 7 C 0.012555 0.001435 -0.003595 0.003134 -0.016562 -0.002867 8 H -0.001938 0.000449 0.000293 -0.000695 0.005799 -0.003109 9 C -0.008149 0.000172 0.000333 -0.002065 0.015026 0.009851 10 H -0.003017 -0.000133 0.000020 -0.000395 0.013892 0.002120 11 H 0.002380 0.000238 -0.000108 0.000121 -0.006203 -0.000072 12 C 0.003954 0.000062 -0.000389 0.000990 -0.005857 -0.001789 13 H -0.000029 -0.000021 -0.000051 0.000099 0.000751 0.000672 14 H -0.000194 -0.000022 -0.000005 0.000014 0.000979 0.000095 15 H 0.002063 0.000091 -0.000096 0.000256 -0.004539 -0.001896 16 O 0.014210 -0.001523 -0.000285 0.013249 -0.024799 -0.008462 17 O -0.005397 -0.000081 0.000178 -0.002803 0.011817 -0.000909 18 H 0.000199 0.000246 0.000003 -0.000112 0.000812 -0.000115 19 O 0.001724 -0.000196 0.000187 0.000369 -0.003858 -0.001388 20 O -0.000999 -0.000177 0.000236 -0.000141 -0.001267 0.000271 7 8 9 10 11 12 1 C 0.012555 -0.001938 -0.008149 -0.003017 0.002380 0.003954 2 H 0.001435 0.000449 0.000172 -0.000133 0.000238 0.000062 3 H -0.003595 0.000293 0.000333 0.000020 -0.000108 -0.000389 4 H 0.003134 -0.000695 -0.002065 -0.000395 0.000121 0.000990 5 C -0.016562 0.005799 0.015026 0.013892 -0.006203 -0.005857 6 H -0.002867 -0.003109 0.009851 0.002120 -0.000072 -0.001789 7 C 0.042510 -0.000067 -0.024369 -0.016940 0.009587 0.004796 8 H -0.000067 0.001161 0.006069 0.001981 -0.002918 -0.002917 9 C -0.024369 0.006069 0.027186 0.010217 -0.020741 -0.004533 10 H -0.016940 0.001981 0.010217 0.012011 -0.017547 -0.003205 11 H 0.009587 -0.002918 -0.020741 -0.017547 0.033451 0.003974 12 C 0.004796 -0.002917 -0.004533 -0.003205 0.003974 0.003316 13 H -0.000814 0.000800 0.001032 0.001149 -0.002329 -0.001254 14 H -0.001037 0.000180 0.001595 0.002439 -0.002757 -0.002084 15 H 0.005555 -0.000656 -0.005094 -0.004449 0.003998 0.002641 16 O -0.019623 -0.000330 0.008064 0.008350 -0.006030 -0.002139 17 O 0.015362 0.000476 -0.008603 -0.012863 0.004348 0.002580 18 H -0.000311 0.000035 0.000017 -0.000134 -0.000147 -0.000085 19 O 0.002815 -0.001947 -0.002059 -0.002902 0.004453 0.001360 20 O 0.000078 -0.000249 0.001497 0.001025 -0.000918 -0.000268 13 14 15 16 17 18 1 C -0.000029 -0.000194 0.002063 0.014210 -0.005397 0.000199 2 H -0.000021 -0.000022 0.000091 -0.001523 -0.000081 0.000246 3 H -0.000051 -0.000005 -0.000096 -0.000285 0.000178 0.000003 4 H 0.000099 0.000014 0.000256 0.013249 -0.002803 -0.000112 5 C 0.000751 0.000979 -0.004539 -0.024799 0.011817 0.000812 6 H 0.000672 0.000095 -0.001896 -0.008462 -0.000909 -0.000115 7 C -0.000814 -0.001037 0.005555 -0.019623 0.015362 -0.000311 8 H 0.000800 0.000180 -0.000656 -0.000330 0.000476 0.000035 9 C 0.001032 0.001595 -0.005094 0.008064 -0.008603 0.000017 10 H 0.001149 0.002439 -0.004449 0.008350 -0.012863 -0.000134 11 H -0.002329 -0.002757 0.003998 -0.006030 0.004348 -0.000147 12 C -0.001254 -0.002084 0.002641 -0.002139 0.002580 -0.000085 13 H 0.000410 0.001291 -0.001997 0.000229 -0.000460 0.000004 14 H 0.001291 0.002481 -0.002947 0.000493 -0.000784 0.000008 15 H -0.001997 -0.002947 0.007684 -0.001403 0.001963 -0.000027 16 O 0.000229 0.000493 -0.001403 0.471658 -0.168007 0.000879 17 O -0.000460 -0.000784 0.001963 -0.168007 0.867418 -0.000414 18 H 0.000004 0.000008 -0.000027 0.000879 -0.000414 -0.000967 19 O 0.000028 -0.000072 0.000349 -0.002452 0.002705 0.000008 20 O -0.000027 -0.000015 -0.000045 0.000694 0.000224 0.000133 19 20 1 C 0.001724 -0.000999 2 H -0.000196 -0.000177 3 H 0.000187 0.000236 4 H 0.000369 -0.000141 5 C -0.003858 -0.001267 6 H -0.001388 0.000271 7 C 0.002815 0.000078 8 H -0.001947 -0.000249 9 C -0.002059 0.001497 10 H -0.002902 0.001025 11 H 0.004453 -0.000918 12 C 0.001360 -0.000268 13 H 0.000028 -0.000027 14 H -0.000072 -0.000015 15 H 0.000349 -0.000045 16 O -0.002452 0.000694 17 O 0.002705 0.000224 18 H 0.000008 0.000133 19 O 0.003010 -0.001435 20 O -0.001435 0.004194 Mulliken charges and spin densities: 1 2 1 C -1.330808 0.002278 2 H 0.293729 -0.000801 3 H 0.259357 0.000429 4 H 0.207399 0.002437 5 C 0.592054 -0.015381 6 H 0.532658 0.004331 7 C 0.585030 0.011642 8 H 0.452345 0.002414 9 C -0.463213 0.005447 10 H 0.247015 -0.008382 11 H 0.267062 0.002780 12 C -1.045632 -0.000847 13 H 0.265100 -0.000519 14 H 0.195207 -0.000345 15 H 0.337807 0.001451 16 O -0.264640 0.282773 17 O -0.396479 0.706752 18 H 0.190947 0.000032 19 O -0.559794 0.000698 20 O -0.365143 0.002812 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.570323 0.004343 5 C 1.124712 -0.011050 7 C 1.037375 0.014056 9 C 0.050864 -0.000155 12 C -0.247519 -0.000260 16 O -0.264640 0.282773 17 O -0.396479 0.706752 19 O -0.559794 0.000698 20 O -0.174196 0.002843 APT charges: 1 1 C 0.000732 2 H 0.020625 3 H 0.012704 4 H 0.000950 5 C 0.320535 6 H -0.004476 7 C 0.398889 8 H -0.026405 9 C 0.020294 10 H 0.010351 11 H -0.018640 12 C 0.063168 13 H -0.020788 14 H -0.014105 15 H -0.000765 16 O -0.309264 17 O -0.100206 18 H 0.249150 19 O -0.335126 20 O -0.267620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035011 5 C 0.316059 7 C 0.372484 9 C 0.012005 12 C 0.027509 16 O -0.309264 17 O -0.100206 19 O -0.335126 20 O -0.018470 Electronic spatial extent (au): = 1236.9952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2459 Y= -1.0194 Z= 2.5423 Tot= 2.7501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3308 YY= -62.5506 ZZ= -54.3005 XY= -0.9184 XZ= -0.2240 YZ= -2.7832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3965 YY= -6.8233 ZZ= 1.4268 XY= -0.9184 XZ= -0.2240 YZ= -2.7832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4658 YYY= -9.2917 ZZZ= -4.7790 XYY= 1.4247 XXY= 3.7508 XXZ= -6.3205 XZZ= 5.4344 YZZ= 5.1524 YYZ= 4.2246 XYZ= -4.6262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -696.9003 YYYY= -531.1220 ZZZZ= -336.9726 XXXY= 0.6429 XXXZ= -1.2649 YYYX= -10.6970 YYYZ= 2.9789 ZZZX= -7.7159 ZZZY= -0.7168 XXYY= -197.5394 XXZZ= -172.6363 YYZZ= -153.0339 XXYZ= -3.4688 YYXZ= -1.0452 ZZXY= 4.0851 N-N= 5.164573119556D+02 E-N=-2.199677375498D+03 KE= 4.950146387693D+02 Exact polarizability: 85.365 3.286 78.785 1.732 1.327 81.674 Approx polarizability: 84.683 4.073 85.062 0.984 3.040 92.676 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00220 2.47407 0.88281 0.82526 2 H(1) -0.00014 -0.61224 -0.21846 -0.20422 3 H(1) 0.00008 0.36727 0.13105 0.12251 4 H(1) -0.00009 -0.41321 -0.14744 -0.13783 5 C(13) -0.01025 -11.52495 -4.11239 -3.84431 6 H(1) 0.00175 7.83580 2.79601 2.61374 7 C(13) 0.00762 8.56743 3.05707 2.85779 8 H(1) 0.00092 4.12196 1.47082 1.37494 9 C(13) 0.00082 0.92713 0.33082 0.30926 10 H(1) 0.00061 2.71342 0.96821 0.90510 11 H(1) 0.00097 4.31412 1.53939 1.43904 12 C(13) -0.00026 -0.29369 -0.10480 -0.09797 13 H(1) -0.00001 -0.05139 -0.01834 -0.01714 14 H(1) -0.00002 -0.06999 -0.02498 -0.02335 15 H(1) 0.00000 -0.01944 -0.00694 -0.00649 16 O(17) 0.04173 -25.29886 -9.02726 -8.43879 17 O(17) 0.03904 -23.66746 -8.44514 -7.89461 18 H(1) -0.00008 -0.33582 -0.11983 -0.11202 19 O(17) 0.00150 -0.91009 -0.32474 -0.30357 20 O(17) -0.00024 0.14490 0.05170 0.04833 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002092 -0.004412 0.006504 2 Atom 0.000087 -0.000838 0.000751 3 Atom -0.001825 -0.002058 0.003883 4 Atom 0.000795 -0.004647 0.003852 5 Atom -0.004909 -0.007512 0.012421 6 Atom -0.007744 -0.010321 0.018064 7 Atom -0.004661 0.014356 -0.009695 8 Atom -0.002872 -0.000801 0.003673 9 Atom 0.000700 0.000759 -0.001459 10 Atom 0.003406 0.003597 -0.007003 11 Atom 0.000389 0.001409 -0.001798 12 Atom 0.002924 -0.002573 -0.000352 13 Atom 0.000902 -0.001385 0.000483 14 Atom 0.002777 -0.001516 -0.001261 15 Atom 0.004433 -0.004611 0.000178 16 Atom -0.139655 0.692450 -0.552795 17 Atom -0.166754 1.311779 -1.145026 18 Atom -0.004230 0.010573 -0.006343 19 Atom 0.000609 0.002124 -0.002733 20 Atom -0.009895 0.019595 -0.009700 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003933 0.008320 0.006008 2 Atom 0.003583 0.004559 0.003765 3 Atom 0.000557 0.001777 0.001696 4 Atom -0.000655 0.007009 -0.000491 5 Atom -0.004409 -0.002178 0.009887 6 Atom 0.000587 -0.005838 -0.000164 7 Atom -0.019481 -0.006750 0.012914 8 Atom -0.001420 -0.001684 0.003362 9 Atom -0.006645 -0.005247 0.006059 10 Atom -0.011437 -0.000986 0.002414 11 Atom -0.002983 -0.001031 0.001212 12 Atom -0.001537 -0.003699 0.001208 13 Atom -0.000761 -0.002383 0.000797 14 Atom -0.001093 -0.001704 0.000474 15 Atom 0.000273 -0.006463 -0.000038 16 Atom -1.044127 0.372645 -0.571101 17 Atom -1.955855 0.679301 -1.019235 18 Atom 0.003825 -0.000698 -0.002720 19 Atom -0.004160 0.001384 0.001743 20 Atom -0.005995 -0.000982 0.005653 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 -0.990 -0.353 -0.330 0.7324 -0.6637 -0.1517 1 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 0.4737 0.6568 -0.5866 Bcc 0.0143 1.922 0.686 0.641 0.4890 0.3578 0.7955 Baa -0.0042 -2.220 -0.792 -0.741 0.7814 -0.1586 -0.6036 2 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 -0.2051 0.8482 -0.4884 Bcc 0.0080 4.287 1.530 1.430 0.5894 0.5055 0.6302 Baa -0.0025 -1.356 -0.484 -0.452 -0.3627 0.9209 -0.1428 3 H(1) Bbb -0.0023 -1.233 -0.440 -0.411 0.8924 0.2991 -0.3379 Bcc 0.0049 2.589 0.924 0.863 0.2684 0.2500 0.9303 Baa -0.0050 -2.661 -0.950 -0.888 0.6631 0.5618 -0.4946 4 H(1) Bbb -0.0046 -2.430 -0.867 -0.810 -0.4090 0.8254 0.3892 Bcc 0.0095 5.091 1.816 1.698 0.6269 -0.0558 0.7771 Baa -0.0130 -1.741 -0.621 -0.581 0.3924 0.8680 -0.3043 5 C(13) Bbb -0.0042 -0.557 -0.199 -0.186 0.9043 -0.3037 0.3000 Bcc 0.0171 2.298 0.820 0.766 -0.1680 0.3929 0.9041 Baa -0.0105 -5.610 -2.002 -1.871 -0.3299 0.9420 -0.0620 6 H(1) Bbb -0.0088 -4.701 -1.677 -1.568 0.9201 0.3355 0.2019 Bcc 0.0193 10.312 3.679 3.440 -0.2110 -0.0096 0.9774 Baa -0.0173 -2.319 -0.827 -0.774 0.7153 0.5920 -0.3714 7 C(13) Bbb -0.0144 -1.926 -0.687 -0.643 0.4951 -0.0541 0.8672 Bcc 0.0316 4.245 1.515 1.416 -0.4933 0.8041 0.3318 Baa -0.0036 -1.917 -0.684 -0.640 0.8881 0.4596 -0.0068 8 H(1) Bbb -0.0024 -1.283 -0.458 -0.428 -0.3941 0.7536 -0.5261 Bcc 0.0060 3.201 1.142 1.068 -0.2367 0.4699 0.8504 Baa -0.0065 -0.878 -0.313 -0.293 0.1523 0.7094 -0.6881 9 C(13) Bbb -0.0056 -0.745 -0.266 -0.249 0.7882 0.3329 0.5176 Bcc 0.0121 1.623 0.579 0.541 -0.5963 0.6212 0.5085 Baa -0.0086 -4.615 -1.647 -1.539 0.5352 0.6142 -0.5799 10 H(1) Bbb -0.0066 -3.495 -1.247 -1.166 0.4776 0.3462 0.8075 Bcc 0.0152 8.111 2.894 2.705 -0.6967 0.7092 0.1081 Baa -0.0022 -1.180 -0.421 -0.394 0.2215 -0.1406 0.9650 11 H(1) Bbb -0.0021 -1.135 -0.405 -0.378 0.7492 0.6580 -0.0760 Bcc 0.0043 2.314 0.826 0.772 -0.6243 0.7398 0.2511 Baa -0.0031 -0.417 -0.149 -0.139 -0.0690 0.8764 -0.4766 12 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 0.5771 0.4247 0.6975 Bcc 0.0058 0.776 0.277 0.259 0.8137 -0.2269 -0.5351 Baa -0.0017 -0.932 -0.333 -0.311 0.4691 -0.5443 0.6954 13 H(1) Bbb -0.0016 -0.850 -0.303 -0.283 0.5170 0.8077 0.2835 Bcc 0.0033 1.782 0.636 0.594 0.7160 -0.2266 -0.6603 Baa -0.0019 -1.024 -0.365 -0.342 0.2099 -0.4508 0.8676 14 H(1) Bbb -0.0018 -0.936 -0.334 -0.312 0.3460 0.8642 0.3653 Bcc 0.0037 1.960 0.699 0.654 0.9145 -0.2235 -0.3373 Baa -0.0047 -2.507 -0.895 -0.836 -0.3302 0.8397 -0.4311 15 H(1) Bbb -0.0044 -2.355 -0.840 -0.786 0.4844 0.5427 0.6862 Bcc 0.0091 4.863 1.735 1.622 0.8101 0.0177 -0.5860 Baa -0.8492 61.447 21.926 20.496 0.7970 0.5891 0.1330 16 O(17) Bbb -0.7656 55.402 19.769 18.480 -0.2819 0.1681 0.9446 Bcc 1.6148 -116.848 -41.694 -38.976 -0.5341 0.7904 -0.3001 Baa -1.5325 110.893 39.570 36.990 0.5767 0.5966 0.5581 17 O(17) Bbb -1.4907 107.867 38.490 35.981 -0.6091 -0.1413 0.7804 Bcc 3.0233 -218.761 -78.059 -72.971 -0.5444 0.7900 -0.2819 Baa -0.0068 -3.615 -1.290 -1.206 0.0572 0.1423 0.9882 18 H(1) Bbb -0.0052 -2.753 -0.982 -0.918 0.9706 -0.2397 -0.0217 Bcc 0.0119 6.368 2.272 2.124 0.2338 0.9603 -0.1519 Baa -0.0050 0.361 0.129 0.120 -0.5303 -0.4813 0.6979 19 O(17) Bbb -0.0006 0.046 0.016 0.015 0.5694 0.4077 0.7138 Bcc 0.0056 -0.407 -0.145 -0.136 -0.6281 0.7760 0.0579 Baa -0.0111 0.804 0.287 0.268 0.9214 0.2367 -0.3082 20 O(17) Bbb -0.0107 0.775 0.276 0.258 0.3400 -0.1071 0.9343 Bcc 0.0218 -1.578 -0.563 -0.526 -0.1881 0.9657 0.1791 --------------------------------------------------------------------------------- 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 --- -30.8681 -6.4236 -0.0009 0.0002 0.0008 5.4170 Low frequencies --- 17.4661 64.9172 101.3863 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 117.3516877 52.1612743 12.0773786 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 -- -23.0855 64.6697 101.2568 Red. masses -- 3.1190 5.5853 2.8672 Frc consts -- 0.0010 0.0138 0.0173 IR Inten -- 2.2134 1.3411 2.0977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.08 -0.07 -0.04 0.16 0.08 0.12 -0.06 2 1 -0.05 -0.04 0.19 -0.05 -0.01 0.25 0.03 0.11 -0.16 3 1 -0.14 -0.18 0.08 -0.15 -0.11 0.16 0.12 0.22 -0.07 4 1 -0.04 -0.07 0.04 -0.05 -0.03 0.15 0.12 0.15 0.01 5 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.07 0.06 -0.01 0.01 6 1 -0.03 -0.06 -0.12 -0.06 0.00 0.03 0.12 -0.02 0.09 7 6 -0.01 -0.04 -0.02 0.02 0.02 0.00 -0.02 -0.06 -0.02 8 1 0.00 -0.02 -0.02 0.07 0.11 -0.01 -0.09 -0.09 -0.02 9 6 -0.01 -0.05 -0.01 -0.03 0.01 0.08 0.02 -0.12 -0.10 10 1 -0.03 -0.26 0.04 -0.08 0.15 0.05 0.08 -0.31 -0.04 11 1 0.07 0.00 -0.19 -0.08 -0.02 0.24 0.07 -0.09 -0.29 12 6 -0.10 0.16 0.19 0.09 -0.13 0.01 -0.08 0.05 0.03 13 1 -0.18 0.45 0.13 0.26 -0.38 0.08 -0.27 0.36 -0.04 14 1 -0.06 0.08 0.10 0.01 -0.04 0.19 0.01 -0.11 -0.16 15 1 -0.15 0.10 0.50 0.08 -0.09 -0.28 -0.04 0.01 0.40 16 8 0.09 0.06 -0.02 0.10 -0.02 0.10 0.04 -0.08 0.02 17 8 0.18 0.03 -0.11 -0.11 0.37 -0.11 -0.14 0.15 -0.02 18 1 -0.14 -0.06 -0.10 -0.03 -0.19 -0.13 0.19 0.03 0.17 19 8 0.00 -0.05 -0.04 0.04 -0.04 -0.13 -0.07 -0.01 0.05 20 8 -0.09 -0.01 -0.04 -0.02 -0.16 -0.15 0.10 -0.06 0.06 4 5 6 A A A Frequencies -- 143.3100 194.6795 198.0060 Red. masses -- 4.5947 2.7192 1.2472 Frc consts -- 0.0556 0.0607 0.0288 IR Inten -- 3.9040 0.4259 0.4559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.06 0.09 0.10 -0.07 -0.03 0.00 0.00 2 1 -0.11 0.13 0.00 0.07 0.01 -0.29 0.20 -0.32 -0.34 3 1 -0.07 -0.01 -0.05 0.17 0.34 -0.10 -0.03 0.54 -0.10 4 1 -0.01 0.11 -0.12 0.07 0.08 0.08 -0.24 -0.17 0.45 5 6 -0.06 0.05 -0.07 0.04 -0.03 0.03 -0.02 -0.01 -0.01 6 1 -0.03 0.02 -0.10 0.11 -0.07 0.05 -0.04 0.01 0.00 7 6 -0.07 0.03 0.00 0.00 -0.05 0.07 -0.01 0.00 -0.04 8 1 -0.01 0.01 0.01 0.04 -0.06 0.08 -0.02 -0.02 -0.03 9 6 -0.12 0.03 0.10 -0.03 0.10 0.09 -0.02 0.00 -0.01 10 1 -0.20 0.11 0.07 -0.04 0.26 0.05 -0.06 -0.01 -0.01 11 1 -0.16 0.02 0.21 0.06 0.13 0.24 -0.02 0.00 0.01 12 6 -0.03 -0.04 0.13 -0.15 0.09 -0.12 0.02 0.00 0.05 13 1 0.16 -0.17 0.17 -0.17 -0.10 -0.09 0.19 -0.08 0.08 14 1 -0.11 0.02 0.31 -0.13 0.28 -0.15 -0.05 0.08 0.21 15 1 -0.05 -0.03 -0.05 -0.25 0.07 -0.30 -0.06 -0.01 -0.08 16 8 -0.03 0.09 -0.07 0.05 0.01 0.02 0.04 -0.06 0.01 17 8 0.11 -0.05 -0.07 0.08 0.01 -0.02 0.02 0.00 -0.04 18 1 0.46 -0.12 0.35 -0.18 -0.24 -0.05 0.04 0.10 0.01 19 8 -0.12 0.06 0.01 0.02 -0.08 0.02 -0.01 0.01 0.01 20 8 0.30 -0.21 0.01 -0.09 -0.14 0.01 0.01 0.06 0.01 7 8 9 A A A Frequencies -- 215.4861 261.3728 266.0524 Red. masses -- 1.6323 1.9401 2.0426 Frc consts -- 0.0447 0.0781 0.0852 IR Inten -- 3.4873 30.7457 12.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 -0.02 0.08 0.00 -0.09 0.14 0.01 2 1 0.19 -0.30 -0.24 -0.09 0.11 -0.04 -0.20 0.22 0.02 3 1 0.07 0.27 -0.06 -0.02 0.11 -0.01 -0.17 0.14 -0.01 4 1 -0.20 -0.22 0.22 0.04 0.12 0.03 0.05 0.23 0.07 5 6 -0.02 0.03 0.03 -0.03 -0.01 0.03 -0.04 -0.03 -0.03 6 1 -0.03 0.02 -0.01 0.02 -0.05 0.00 0.00 -0.05 0.01 7 6 0.00 0.04 0.05 -0.03 -0.03 0.00 -0.01 -0.01 -0.02 8 1 -0.01 0.07 0.04 -0.11 0.01 -0.02 0.03 -0.03 -0.01 9 6 0.02 -0.02 0.01 0.03 -0.08 -0.09 -0.05 0.07 0.06 10 1 0.08 -0.04 0.02 0.07 -0.22 -0.06 -0.13 0.19 0.02 11 1 -0.03 -0.04 -0.04 0.03 -0.07 -0.24 -0.09 0.05 0.20 12 6 0.03 -0.05 -0.02 0.02 0.00 0.03 0.05 -0.04 0.03 13 1 -0.30 0.16 -0.10 0.35 -0.12 0.08 -0.25 0.14 -0.04 14 1 0.15 -0.32 -0.31 -0.10 0.21 0.32 0.15 -0.38 -0.22 15 1 0.24 -0.02 0.29 -0.17 -0.05 -0.20 0.33 0.03 0.30 16 8 -0.08 0.13 -0.01 -0.08 0.12 -0.01 0.01 -0.08 -0.01 17 8 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.07 18 1 -0.08 -0.19 -0.02 -0.35 -0.48 -0.13 -0.22 -0.24 -0.12 19 8 0.02 0.00 -0.01 0.09 -0.10 0.02 0.10 -0.07 0.01 20 8 0.01 -0.07 -0.02 0.04 0.02 0.03 0.04 0.07 0.02 10 11 12 A A A Frequencies -- 326.8224 341.6728 364.5935 Red. masses -- 2.5493 2.5612 2.4012 Frc consts -- 0.1604 0.1762 0.1881 IR Inten -- 60.5596 18.4481 20.0980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.04 0.00 0.04 0.08 0.01 -0.01 -0.13 2 1 -0.10 0.11 0.06 0.03 0.02 0.09 -0.14 0.03 -0.28 3 1 -0.22 0.16 0.00 -0.14 0.13 0.04 0.32 -0.07 -0.06 4 1 -0.01 0.13 0.19 0.02 0.04 0.24 0.03 0.03 -0.38 5 6 -0.02 -0.01 -0.04 0.06 -0.03 -0.03 -0.13 -0.03 0.12 6 1 0.01 -0.03 -0.06 0.10 -0.08 -0.08 -0.11 -0.01 0.18 7 6 0.02 -0.01 0.02 0.03 -0.09 -0.02 -0.05 0.02 0.02 8 1 -0.02 -0.07 0.02 0.10 -0.02 -0.02 -0.08 0.14 0.00 9 6 0.09 0.04 -0.06 -0.04 -0.06 0.08 -0.03 -0.01 -0.02 10 1 0.14 -0.01 -0.03 -0.10 0.02 0.05 0.02 -0.06 0.00 11 1 0.09 0.05 -0.10 0.00 -0.05 0.17 -0.07 -0.02 -0.09 12 6 0.14 0.06 0.00 -0.14 -0.05 0.00 0.00 -0.02 0.01 13 1 0.20 0.08 0.00 -0.23 -0.08 -0.01 0.02 -0.01 0.01 14 1 0.11 0.01 0.06 -0.10 0.04 -0.09 -0.01 -0.06 0.04 15 1 0.17 0.07 0.00 -0.20 -0.07 -0.01 0.02 -0.01 0.02 16 8 -0.05 0.03 -0.06 -0.03 0.11 -0.06 -0.05 -0.01 0.15 17 8 -0.02 -0.02 -0.03 -0.04 0.01 0.09 0.09 0.03 -0.06 18 1 0.43 0.62 0.13 0.43 0.62 -0.05 0.37 0.55 -0.01 19 8 0.04 -0.04 0.06 0.08 -0.10 -0.07 0.08 -0.06 -0.03 20 8 -0.13 -0.16 0.04 0.06 0.09 -0.06 0.00 0.04 -0.03 13 14 15 A A A Frequencies -- 433.4056 501.2669 565.4573 Red. masses -- 3.5656 5.0275 3.9112 Frc consts -- 0.3946 0.7443 0.7368 IR Inten -- 3.2931 12.2395 6.2161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.06 -0.10 0.00 -0.10 0.24 0.01 0.18 2 1 -0.12 0.12 0.05 0.04 -0.05 0.02 0.41 -0.05 0.34 3 1 -0.13 0.12 0.03 -0.10 -0.10 -0.08 0.16 -0.10 0.19 4 1 0.07 0.14 0.16 -0.24 -0.08 -0.19 0.10 -0.09 0.16 5 6 -0.02 -0.01 0.05 -0.04 0.20 -0.14 0.10 0.10 0.10 6 1 -0.10 0.06 0.12 -0.13 0.25 -0.17 0.17 0.11 0.25 7 6 0.11 0.07 0.14 0.00 0.18 0.00 -0.06 0.08 -0.04 8 1 0.21 0.15 0.14 0.02 0.07 0.02 -0.20 0.10 -0.07 9 6 0.16 -0.13 0.14 -0.07 -0.08 0.00 -0.16 0.04 -0.11 10 1 0.34 -0.28 0.19 0.01 -0.33 0.06 -0.23 0.05 -0.12 11 1 0.12 -0.14 -0.13 -0.24 -0.15 -0.29 -0.20 0.02 -0.06 12 6 -0.07 -0.04 -0.02 -0.15 -0.12 0.02 -0.06 -0.03 0.01 13 1 -0.21 -0.14 -0.02 -0.20 -0.19 0.03 0.05 0.00 0.02 14 1 0.01 0.27 -0.18 -0.12 -0.01 -0.03 -0.12 -0.18 0.13 15 1 -0.31 -0.12 -0.10 -0.23 -0.14 -0.04 0.06 0.01 0.02 16 8 -0.11 -0.08 -0.01 0.15 -0.07 -0.04 -0.11 -0.04 -0.04 17 8 0.00 -0.07 -0.20 -0.02 0.02 0.09 -0.02 -0.07 -0.18 18 1 -0.01 -0.04 0.00 -0.01 0.04 -0.04 0.06 0.10 0.00 19 8 0.01 0.13 -0.02 0.28 0.06 0.08 0.09 0.00 0.03 20 8 0.02 0.03 -0.04 -0.07 -0.10 0.08 -0.03 -0.04 0.03 16 17 18 A A A Frequencies -- 727.7218 755.1352 827.8666 Red. masses -- 2.2766 2.6192 1.7448 Frc consts -- 0.7103 0.8800 0.7046 IR Inten -- 0.1548 3.9964 9.7214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.02 0.06 -0.02 -0.01 -0.01 0.03 2 1 0.11 -0.04 0.06 0.35 -0.11 0.21 -0.12 -0.01 -0.14 3 1 0.03 -0.03 0.02 -0.03 -0.18 0.03 0.21 0.05 0.06 4 1 -0.07 -0.05 -0.01 -0.41 -0.18 -0.18 0.03 0.03 -0.07 5 6 0.00 0.05 0.01 -0.02 0.26 -0.02 -0.04 0.00 0.09 6 1 0.14 -0.07 -0.07 0.01 0.32 0.17 -0.02 -0.09 -0.11 7 6 -0.14 0.03 0.17 -0.01 -0.04 -0.04 -0.08 0.03 0.11 8 1 0.00 0.15 0.18 -0.02 -0.06 -0.04 -0.17 0.14 0.08 9 6 -0.03 0.07 0.06 0.10 -0.07 0.06 0.02 -0.05 -0.04 10 1 0.34 -0.39 0.21 0.01 0.19 -0.01 0.10 0.41 -0.13 11 1 -0.01 0.10 -0.52 0.11 -0.08 0.33 -0.16 -0.15 0.36 12 6 0.03 0.04 -0.01 0.05 0.02 -0.01 0.02 -0.03 -0.03 13 1 0.01 -0.20 0.03 -0.01 0.14 -0.04 0.19 0.38 -0.08 14 1 0.02 -0.12 -0.01 0.10 0.23 -0.08 -0.05 0.14 0.14 15 1 0.26 0.16 -0.21 -0.16 -0.07 0.08 -0.26 -0.17 0.29 16 8 0.08 -0.03 -0.09 -0.02 -0.03 0.03 0.08 -0.01 -0.11 17 8 -0.02 -0.02 0.00 0.00 -0.01 -0.04 -0.03 -0.01 0.01 18 1 0.04 0.06 -0.05 0.00 0.02 -0.03 0.02 0.03 -0.02 19 8 -0.05 -0.12 -0.03 -0.06 -0.16 -0.02 0.02 0.01 0.00 20 8 0.03 0.05 -0.04 0.01 0.02 0.03 0.01 0.01 -0.04 19 20 21 A A A Frequencies -- 881.7469 940.2678 966.0050 Red. masses -- 2.0382 2.6105 1.9106 Frc consts -- 0.9336 1.3598 1.0504 IR Inten -- 3.0584 19.5966 11.8229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.07 -0.05 -0.03 -0.04 0.00 0.00 2 1 -0.21 -0.03 -0.28 -0.06 0.09 0.08 -0.09 0.00 -0.08 3 1 0.53 0.10 0.18 -0.26 0.07 -0.11 0.06 0.03 0.02 4 1 0.04 0.05 -0.20 0.34 0.10 0.28 -0.02 0.02 -0.06 5 6 -0.08 0.01 0.12 0.02 -0.07 -0.08 0.01 0.04 0.03 6 1 -0.25 0.05 -0.09 -0.03 -0.04 -0.10 -0.12 0.13 0.02 7 6 0.05 0.02 -0.14 -0.04 0.19 -0.03 0.14 0.00 0.03 8 1 -0.02 0.08 -0.16 0.10 0.39 -0.04 0.35 0.10 0.05 9 6 0.02 0.00 0.04 -0.01 -0.01 0.03 0.02 0.05 -0.05 10 1 -0.20 -0.20 0.05 0.06 0.02 0.03 0.25 0.16 -0.04 11 1 0.09 0.03 -0.05 -0.36 -0.16 -0.01 0.19 0.13 -0.07 12 6 0.03 0.02 0.04 0.07 -0.01 -0.02 -0.13 -0.05 -0.03 13 1 -0.23 -0.24 0.05 -0.04 0.15 -0.06 0.27 0.09 0.00 14 1 0.15 0.11 -0.23 0.12 0.31 -0.11 -0.33 -0.47 0.37 15 1 0.03 0.05 -0.17 -0.25 -0.13 0.09 0.16 0.03 0.15 16 8 0.05 0.01 -0.11 -0.01 0.00 0.04 0.00 0.00 -0.01 17 8 -0.02 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.01 0.03 -0.02 0.03 0.03 -0.02 0.01 0.01 19 8 -0.03 -0.03 -0.03 -0.04 -0.09 -0.14 -0.04 -0.04 -0.10 20 8 -0.01 -0.02 0.08 0.00 -0.01 0.17 0.00 0.00 0.10 22 23 24 A A A Frequencies -- 1013.6894 1051.0309 1070.4776 Red. masses -- 2.1163 2.2895 2.1867 Frc consts -- 1.2812 1.4901 1.4763 IR Inten -- 7.9343 12.4961 3.6818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.11 0.00 0.07 0.08 0.02 0.09 0.04 2 1 0.14 -0.04 0.13 0.18 -0.12 -0.06 0.32 -0.12 0.07 3 1 -0.33 -0.16 -0.12 0.38 -0.08 0.18 0.22 -0.15 0.13 4 1 -0.34 -0.14 -0.03 -0.25 -0.07 -0.25 -0.30 -0.11 -0.18 5 6 0.07 -0.05 0.16 -0.04 -0.04 -0.09 -0.05 -0.10 -0.06 6 1 0.45 -0.23 0.33 0.08 -0.12 -0.09 0.21 -0.27 -0.05 7 6 -0.02 -0.04 0.01 -0.02 -0.10 0.02 -0.07 0.00 -0.04 8 1 -0.21 0.25 -0.07 0.39 -0.22 0.10 -0.01 -0.05 -0.03 9 6 0.00 -0.03 -0.01 -0.12 -0.08 0.08 0.12 0.16 -0.04 10 1 -0.20 -0.02 -0.04 0.04 -0.15 0.11 0.33 0.14 -0.01 11 1 0.11 0.01 0.11 -0.26 -0.15 -0.06 0.03 0.13 -0.16 12 6 0.00 0.03 0.02 0.06 0.07 -0.10 -0.04 -0.14 0.09 13 1 -0.07 -0.11 0.03 0.25 0.27 -0.11 -0.22 -0.09 0.06 14 1 0.04 0.01 -0.08 -0.01 0.06 0.06 0.02 0.13 -0.03 15 1 0.09 0.08 -0.11 0.07 0.06 0.04 -0.31 -0.24 0.13 16 8 0.03 0.00 -0.06 -0.02 0.01 0.03 0.00 0.01 0.02 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 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 19 8 0.03 0.07 -0.11 0.05 0.09 -0.09 0.00 0.03 -0.03 20 8 -0.01 -0.01 0.10 0.00 -0.01 0.08 0.00 -0.01 0.02 25 26 27 A A A Frequencies -- 1085.4574 1159.6377 1173.2026 Red. masses -- 2.2800 2.5086 2.1497 Frc consts -- 1.5827 1.9876 1.7433 IR Inten -- 11.1083 1.7045 10.8507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.03 -0.08 -0.06 0.03 -0.09 0.03 0.07 2 1 0.08 -0.06 -0.01 -0.34 0.00 -0.25 -0.04 -0.14 -0.24 3 1 -0.03 -0.11 0.00 0.10 0.14 0.02 0.32 -0.01 0.14 4 1 -0.28 -0.08 -0.12 0.08 0.06 -0.12 -0.18 -0.01 -0.32 5 6 0.07 -0.06 0.10 0.14 0.10 -0.01 0.14 -0.05 -0.11 6 1 0.16 -0.05 0.28 0.02 0.19 0.00 0.29 -0.19 -0.22 7 6 0.15 0.08 -0.06 0.04 -0.11 0.15 0.02 0.14 0.04 8 1 0.42 0.05 0.00 0.09 -0.25 0.18 -0.13 0.34 -0.02 9 6 -0.10 0.06 0.02 -0.08 0.09 -0.13 0.04 -0.08 -0.04 10 1 0.06 -0.12 0.07 -0.17 -0.03 -0.12 -0.21 0.12 -0.12 11 1 -0.47 -0.11 -0.25 -0.18 0.04 -0.12 0.04 -0.09 0.21 12 6 0.04 -0.03 -0.04 0.07 -0.05 0.08 -0.04 0.06 0.02 13 1 0.05 0.22 -0.08 -0.32 -0.08 0.03 -0.01 -0.18 0.06 14 1 0.02 0.19 0.03 0.20 0.30 -0.20 -0.02 -0.14 -0.04 15 1 -0.20 -0.13 0.13 -0.29 -0.16 -0.05 0.19 0.15 -0.13 16 8 0.00 0.01 -0.04 -0.02 0.00 0.04 -0.01 0.01 0.08 17 8 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.03 -0.03 -0.03 18 1 0.01 -0.02 0.05 0.00 0.02 -0.06 0.00 0.00 0.01 19 8 -0.06 -0.07 0.11 0.00 0.01 -0.07 -0.02 -0.05 0.03 20 8 0.00 0.01 -0.07 0.01 0.01 0.03 0.00 0.00 -0.02 28 29 30 A A A Frequencies -- 1194.1669 1276.9592 1282.8931 Red. masses -- 2.3352 5.0985 1.4524 Frc consts -- 1.9620 4.8983 1.4084 IR Inten -- 0.6856 9.7577 2.5331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 0.02 0.04 0.02 -0.04 0.00 -0.02 -0.01 2 1 -0.40 0.01 -0.26 0.10 0.04 0.10 -0.05 0.03 0.01 3 1 0.05 0.16 -0.01 -0.17 -0.05 -0.07 -0.03 0.02 -0.02 4 1 0.13 0.06 -0.10 -0.06 -0.05 0.06 0.06 0.01 0.06 5 6 0.16 0.06 0.02 -0.06 -0.01 0.02 -0.02 0.00 0.02 6 1 0.31 0.02 0.16 -0.16 -0.05 -0.25 0.05 0.05 0.28 7 6 -0.14 -0.01 -0.14 0.07 -0.03 0.02 -0.05 0.01 -0.04 8 1 -0.24 -0.09 -0.15 -0.26 0.17 -0.07 0.38 -0.25 0.07 9 6 0.03 0.04 0.14 -0.03 0.04 0.04 0.02 -0.05 -0.05 10 1 0.39 -0.06 0.21 -0.37 -0.29 0.06 0.45 0.33 -0.07 11 1 0.09 0.08 -0.14 0.27 0.19 -0.10 -0.34 -0.22 0.09 12 6 -0.01 -0.04 -0.06 0.03 -0.05 -0.06 -0.03 0.06 0.07 13 1 0.19 0.20 -0.07 0.07 0.18 -0.09 -0.08 -0.21 0.10 14 1 -0.10 0.02 0.15 -0.04 0.07 0.11 0.06 -0.08 -0.13 15 1 0.00 -0.06 0.18 -0.13 -0.13 0.17 0.12 0.15 -0.20 16 8 -0.01 0.02 0.03 0.24 0.21 0.17 0.07 0.06 0.02 17 8 -0.02 -0.02 -0.03 -0.23 -0.21 -0.15 -0.05 -0.05 -0.03 18 1 0.00 0.00 -0.02 0.01 0.01 0.02 0.00 -0.01 0.02 19 8 0.03 0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1323.5864 1341.9040 1357.4905 Red. masses -- 1.1996 1.2748 1.3907 Frc consts -- 1.2382 1.3525 1.5100 IR Inten -- 0.5057 2.8817 4.0454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.02 -0.02 0.02 0.01 -0.05 0.00 2 1 -0.06 0.02 0.02 0.01 -0.05 0.00 -0.09 0.07 0.08 3 1 0.04 0.07 0.00 0.15 0.04 0.05 0.02 0.15 -0.03 4 1 0.10 0.03 0.04 0.16 0.08 0.02 0.12 0.02 0.06 5 6 -0.05 0.05 -0.01 -0.06 -0.04 -0.08 -0.09 0.10 0.02 6 1 0.30 -0.17 0.01 0.20 0.14 0.77 0.58 -0.45 -0.25 7 6 -0.05 -0.02 -0.02 -0.01 0.06 0.04 0.06 -0.01 -0.01 8 1 0.59 0.42 0.01 0.00 -0.25 0.09 0.01 -0.15 0.01 9 6 -0.05 -0.03 -0.03 0.04 0.00 0.00 0.08 0.04 0.00 10 1 -0.01 0.05 -0.05 -0.36 -0.14 -0.02 -0.24 -0.15 0.00 11 1 0.47 0.21 0.03 0.13 0.05 0.02 -0.38 -0.18 0.01 12 6 0.02 -0.03 0.02 -0.01 -0.02 -0.02 -0.03 0.01 -0.02 13 1 -0.02 0.09 -0.02 0.04 0.04 -0.03 0.05 -0.07 0.01 14 1 0.07 0.13 -0.07 -0.04 0.02 0.05 -0.07 -0.05 0.05 15 1 -0.03 -0.04 -0.04 0.01 -0.03 0.07 0.06 0.03 0.07 16 8 0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 -0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.01 19 8 0.01 0.01 0.04 0.00 -0.01 -0.02 -0.01 0.00 -0.01 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1382.8918 1400.4447 1421.2556 Red. masses -- 1.3957 1.5089 1.2495 Frc consts -- 1.5726 1.7436 1.4871 IR Inten -- 17.1829 8.5924 9.5570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 0.01 0.01 0.04 0.01 0.03 2 1 -0.01 -0.03 -0.03 -0.08 0.03 -0.11 -0.12 0.03 -0.15 3 1 0.02 0.08 0.01 -0.13 -0.06 -0.01 -0.20 -0.02 -0.02 4 1 0.08 0.04 -0.08 -0.11 -0.07 -0.04 -0.12 -0.09 -0.11 5 6 -0.05 0.01 -0.09 0.06 -0.01 0.01 -0.01 -0.01 -0.01 6 1 0.06 0.12 0.35 -0.27 0.19 0.00 -0.04 0.02 0.02 7 6 0.07 -0.13 0.01 -0.12 -0.05 -0.01 0.01 0.00 0.01 8 1 -0.30 0.71 -0.20 0.48 0.30 0.04 -0.02 0.01 0.01 9 6 -0.01 0.02 0.01 0.13 0.06 -0.01 0.03 0.02 -0.01 10 1 0.21 0.03 0.04 -0.46 -0.26 -0.02 -0.07 -0.03 -0.01 11 1 -0.31 -0.12 -0.03 -0.27 -0.14 0.09 -0.08 -0.03 -0.01 12 6 0.00 0.02 0.01 -0.02 0.02 -0.03 -0.09 -0.09 0.05 13 1 -0.04 -0.07 0.02 0.06 -0.15 0.01 0.33 0.42 0.00 14 1 -0.01 -0.03 0.01 -0.07 -0.16 0.07 0.12 0.37 -0.31 15 1 -0.01 0.02 0.00 -0.06 -0.03 0.15 0.44 0.16 -0.25 16 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.05 0.00 0.01 -0.04 -0.01 0.04 -0.17 19 8 0.00 0.02 0.02 0.01 0.01 0.02 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1425.4164 1430.4648 1495.2437 Red. masses -- 1.2290 1.1690 1.0459 Frc consts -- 1.4713 1.4093 1.3778 IR Inten -- 30.4001 23.0750 8.6111 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.06 -0.07 0.00 -0.05 0.00 -0.03 0.00 2 1 -0.24 0.07 -0.29 0.20 -0.06 0.23 0.07 0.09 0.34 3 1 -0.38 -0.02 -0.04 0.35 -0.06 0.05 -0.01 0.48 -0.09 4 1 -0.21 -0.16 -0.21 0.18 0.13 0.26 -0.06 -0.03 -0.34 5 6 -0.04 0.00 -0.01 0.02 0.00 0.01 0.01 -0.02 0.01 6 1 0.12 -0.07 0.07 -0.04 0.02 -0.05 -0.07 0.03 0.00 7 6 0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 8 1 -0.01 -0.11 0.02 0.03 0.04 -0.01 0.01 0.00 0.01 9 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.03 10 1 0.04 0.06 -0.01 -0.02 -0.01 0.00 -0.17 0.33 -0.08 11 1 0.12 0.05 -0.01 -0.04 -0.02 0.00 0.03 0.02 -0.38 12 6 0.04 0.03 -0.02 -0.01 -0.01 0.00 -0.02 0.01 0.00 13 1 -0.14 -0.14 0.00 0.04 0.03 0.00 0.25 -0.19 0.06 14 1 -0.04 -0.12 0.12 0.01 0.03 -0.03 0.09 0.02 -0.21 15 1 -0.16 -0.06 0.08 0.04 0.01 -0.01 -0.04 -0.03 0.22 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.04 0.14 -0.62 -0.05 0.17 -0.77 0.00 0.01 -0.04 19 8 -0.02 0.01 0.02 -0.03 0.02 0.03 0.00 0.00 0.00 20 8 0.03 -0.02 0.02 0.03 -0.03 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1496.5429 1500.8386 1505.6843 Red. masses -- 1.0495 1.0487 1.0698 Frc consts -- 1.3849 1.3918 1.4290 IR Inten -- 2.9519 7.1902 6.9557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.03 -0.01 -0.03 0.01 0.00 0.00 2 1 0.14 0.02 0.30 -0.41 0.43 0.28 -0.07 0.07 0.03 3 1 -0.07 0.47 -0.10 0.36 0.10 0.03 0.06 0.00 0.01 4 1 0.02 0.03 -0.40 -0.43 -0.33 0.29 -0.07 -0.05 0.06 5 6 0.01 -0.02 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.01 6 1 -0.06 0.01 -0.01 0.00 0.03 0.06 0.03 -0.01 0.03 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.03 -0.03 0.01 -0.04 0.04 -0.01 -0.04 -0.03 0.00 9 6 0.00 0.02 -0.03 0.00 0.00 0.00 -0.04 0.03 -0.03 10 1 0.14 -0.34 0.08 0.00 0.00 0.00 0.22 -0.35 0.09 11 1 0.00 -0.01 0.38 0.00 -0.01 0.00 0.06 0.05 0.39 12 6 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 13 1 -0.21 0.22 -0.06 -0.12 0.07 -0.03 0.48 -0.20 0.10 14 1 -0.07 -0.07 0.17 -0.04 0.02 0.10 0.18 -0.15 -0.44 15 1 0.00 0.02 -0.25 0.04 0.02 -0.07 -0.23 -0.09 0.21 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1518.1523 3045.4498 3046.7633 Red. masses -- 1.0514 1.0651 1.0562 Frc consts -- 1.4277 5.8200 5.7766 IR Inten -- 9.0326 5.1592 30.7414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.00 0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.01 3 1 0.00 0.03 -0.01 0.01 -0.01 -0.05 0.01 -0.01 -0.04 4 1 -0.01 0.00 -0.03 -0.01 0.02 0.00 -0.01 0.02 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.01 7 6 0.00 0.00 0.00 0.01 -0.01 -0.06 0.01 -0.01 -0.05 8 1 0.02 -0.01 0.00 -0.13 0.13 0.74 -0.10 0.10 0.60 9 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.14 -0.11 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.07 11 1 0.02 0.01 0.19 0.01 -0.03 0.00 0.01 -0.02 0.00 12 6 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.02 0.02 -0.03 13 1 -0.14 -0.38 0.02 0.05 -0.09 -0.46 -0.06 0.10 0.56 14 1 -0.08 0.53 0.18 0.25 -0.02 0.12 -0.31 0.02 -0.15 15 1 0.43 0.09 0.49 -0.12 0.30 0.05 0.14 -0.36 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 46 47 48 A A A Frequencies -- 3067.4659 3078.7297 3110.0314 Red. masses -- 1.0357 1.0651 1.0952 Frc consts -- 5.7420 5.9484 6.2413 IR Inten -- 11.4392 11.2416 8.7410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.29 0.43 -0.21 0.00 0.00 0.00 0.05 0.08 -0.04 3 1 -0.12 0.11 0.58 0.00 0.00 0.01 0.01 -0.01 -0.04 4 1 0.30 -0.47 -0.04 0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 6 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.29 -0.45 0.18 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.06 0.03 -0.01 0.01 0.02 10 1 0.00 0.00 0.00 0.07 -0.11 -0.43 0.04 -0.06 -0.28 11 1 0.01 -0.02 0.00 -0.37 0.79 0.05 0.05 -0.10 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.05 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.08 0.48 14 1 0.00 0.00 0.00 0.10 -0.01 0.05 0.20 -0.02 0.08 15 1 0.00 0.00 0.00 0.03 -0.08 -0.01 -0.19 0.49 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3114.0901 3132.0245 3138.8542 Red. masses -- 1.0904 1.0996 1.1018 Frc consts -- 6.2300 6.3551 6.3958 IR Inten -- 6.1166 23.0331 19.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 -0.12 0.06 0.02 0.04 -0.02 -0.01 -0.01 0.00 3 1 -0.02 0.02 0.07 0.01 -0.01 -0.04 0.00 0.00 -0.02 4 1 0.03 -0.05 -0.01 0.00 0.01 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.41 0.62 -0.25 -0.05 -0.08 0.03 0.02 0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 -0.01 -0.05 0.00 0.01 0.03 -0.01 0.01 0.07 9 6 -0.01 0.01 0.02 0.00 0.00 -0.02 0.02 -0.05 -0.06 10 1 0.03 -0.05 -0.20 -0.04 0.06 0.28 -0.10 0.16 0.74 11 1 0.04 -0.09 0.00 0.00 0.00 0.00 -0.18 0.39 0.01 12 6 -0.01 -0.03 -0.04 -0.07 0.03 -0.04 0.02 -0.03 -0.02 13 1 -0.04 0.06 0.33 -0.03 0.04 0.17 -0.02 0.03 0.23 14 1 0.26 -0.02 0.11 0.73 -0.03 0.34 -0.09 0.00 -0.05 15 1 -0.11 0.28 0.03 0.15 -0.42 -0.07 -0.13 0.36 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3145.9412 3154.1667 3801.9754 Red. masses -- 1.1015 1.1034 1.0683 Frc consts -- 6.4232 6.4677 9.0986 IR Inten -- 13.3540 12.6030 27.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.00 -0.09 0.02 0.00 0.00 0.00 2 1 -0.22 -0.33 0.14 0.37 0.52 -0.25 0.00 0.00 0.00 3 1 -0.15 0.14 0.76 0.00 -0.02 0.01 0.00 0.00 0.00 4 1 -0.23 0.37 0.01 -0.38 0.58 0.05 0.00 0.00 0.00 5 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.06 -0.09 0.04 0.10 0.14 -0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.56 -0.22 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 -0.05 0.04 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1126.830011231.999331534.75272 X 0.99894 0.03926 0.02387 Y -0.03747 0.99675 -0.07127 Z -0.02659 0.07030 0.99717 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07687 0.07030 0.05644 Rotational constants (GHZ): 1.60161 1.46489 1.17592 1 imaginary frequencies ignored. Zero-point vibrational energy 435558.6 (Joules/Mol) 104.10101 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.05 145.69 206.19 280.10 284.89 (Kelvin) 310.04 376.06 382.79 470.22 491.59 524.57 623.57 721.21 813.57 1047.03 1086.47 1191.11 1268.64 1352.83 1389.86 1458.47 1512.20 1540.18 1561.73 1668.46 1687.97 1718.14 1837.26 1845.79 1904.34 1930.70 1953.12 1989.67 2014.93 2044.87 2050.85 2058.12 2151.32 2153.19 2159.37 2166.34 2184.28 4381.72 4383.61 4413.39 4429.60 4474.64 4480.48 4506.28 4516.11 4526.30 4538.14 5470.19 Zero-point correction= 0.165896 (Hartree/Particle) Thermal correction to Energy= 0.176009 Thermal correction to Enthalpy= 0.176953 Thermal correction to Gibbs Free Energy= 0.130089 Sum of electronic and zero-point Energies= -497.694386 Sum of electronic and thermal Energies= -497.684273 Sum of electronic and thermal Enthalpies= -497.683328 Sum of electronic and thermal Free Energies= -497.730192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.447 36.321 98.634 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.145 Vibrational 108.670 30.359 27.497 Vibration 1 0.597 1.971 4.309 Vibration 2 0.604 1.948 3.430 Vibration 3 0.616 1.910 2.759 Vibration 4 0.635 1.847 2.183 Vibration 5 0.637 1.843 2.152 Vibration 6 0.645 1.817 1.997 Vibration 7 0.669 1.743 1.653 Vibration 8 0.672 1.735 1.622 Vibration 9 0.710 1.622 1.276 Vibration 10 0.721 1.592 1.204 Vibration 11 0.738 1.545 1.102 Vibration 12 0.794 1.397 0.848 Vibration 13 0.857 1.247 0.655 Vibration 14 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.145674D-59 -59.836617 -137.778901 Total V=0 0.295029D+17 16.469864 37.923264 Vib (Bot) 0.225933D-73 -73.646020 -169.576227 Vib (Bot) 1 0.319139D+01 0.503980 1.160457 Vib (Bot) 2 0.202631D+01 0.306706 0.706216 Vib (Bot) 3 0.141757D+01 0.151545 0.348945 Vib (Bot) 4 0.102628D+01 0.011267 0.025942 Vib (Bot) 5 0.100778D+01 0.003366 0.007750 Vib (Bot) 6 0.919663D+00 -0.036371 -0.083748 Vib (Bot) 7 0.742619D+00 -0.129234 -0.297572 Vib (Bot) 8 0.727857D+00 -0.137954 -0.317651 Vib (Bot) 9 0.572819D+00 -0.241983 -0.557186 Vib (Bot) 10 0.542883D+00 -0.265294 -0.610861 Vib (Bot) 11 0.501182D+00 -0.300005 -0.690786 Vib (Bot) 12 0.400952D+00 -0.396907 -0.913913 Vib (Bot) 13 0.327507D+00 -0.484780 -1.116247 Vib (Bot) 14 0.273399D+00 -0.563203 -1.296824 Vib (V=0) 0.457574D+03 2.660461 6.125939 Vib (V=0) 1 0.373032D+01 0.571746 1.316495 Vib (V=0) 2 0.258709D+01 0.412811 0.950532 Vib (V=0) 3 0.200317D+01 0.301717 0.694729 Vib (V=0) 4 0.164160D+01 0.215268 0.495672 Vib (V=0) 5 0.162500D+01 0.210853 0.485507 Vib (V=0) 6 0.154680D+01 0.189433 0.436185 Vib (V=0) 7 0.139526D+01 0.144654 0.333078 Vib (V=0) 8 0.138305D+01 0.140838 0.324291 Vib (V=0) 9 0.126034D+01 0.100489 0.231384 Vib (V=0) 10 0.123805D+01 0.092739 0.213540 Vib (V=0) 11 0.120794D+01 0.082046 0.188919 Vib (V=0) 12 0.114091D+01 0.057250 0.131824 Vib (V=0) 13 0.109771D+01 0.040489 0.093229 Vib (V=0) 14 0.106987D+01 0.029329 0.067533 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.522517D+06 5.718100 13.166412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000867 0.000007377 0.000007913 2 1 0.000002852 0.000003751 0.000000737 3 1 -0.000000210 0.000002241 0.000009006 4 1 0.000001420 -0.000003879 0.000001229 5 6 0.000002394 0.000012825 0.000011504 6 1 0.000002292 -0.000002573 0.000000322 7 6 -0.000002446 -0.000010532 0.000003231 8 1 -0.000001485 0.000002524 -0.000000545 9 6 0.000007470 0.000001051 -0.000007830 10 1 -0.000002400 -0.000003022 -0.000005668 11 1 -0.000002467 0.000005224 0.000001006 12 6 0.000002844 0.000007915 0.000004939 13 1 -0.000000763 0.000002110 0.000002500 14 1 -0.000003213 -0.000003000 -0.000006905 15 1 -0.000000222 -0.000007518 -0.000000740 16 8 -0.000014182 -0.000017110 -0.000008840 17 8 0.000005509 0.000001978 -0.000010473 18 1 0.000014411 -0.000014743 -0.000000221 19 8 0.000008585 0.000009682 -0.000020438 20 8 -0.000019523 0.000005700 0.000019274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020438 RMS 0.000007786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032121 RMS 0.000006050 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 --- -0.00001 0.00172 0.00252 0.00351 0.00420 Eigenvalues --- 0.01091 0.01448 0.03508 0.03803 0.03876 Eigenvalues --- 0.04231 0.04380 0.04487 0.04576 0.04680 Eigenvalues --- 0.05553 0.05655 0.06649 0.07022 0.07128 Eigenvalues --- 0.10744 0.12179 0.12511 0.13163 0.14130 Eigenvalues --- 0.14921 0.16058 0.17201 0.18763 0.19258 Eigenvalues --- 0.19784 0.20474 0.22843 0.24824 0.28671 Eigenvalues --- 0.29160 0.30174 0.30917 0.31940 0.32535 Eigenvalues --- 0.33564 0.33779 0.33872 0.34108 0.34420 Eigenvalues --- 0.34533 0.34705 0.34915 0.34958 0.35002 Eigenvalues --- 0.35124 0.45641 0.51847 0.53219 Eigenvalue 1 is -5.35D-06 should be greater than 0.000000 Eigenvector: D24 D22 D27 D23 D25 1 -0.25713 -0.24894 -0.24619 -0.24124 -0.23800 D30 D26 D28 D29 D15 1 -0.23349 -0.23031 -0.22530 -0.21761 -0.17198 Angle between quadratic step and forces= 88.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04771929 RMS(Int)= 0.00090335 Iteration 2 RMS(Cart)= 0.00111749 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00000 0.00000 0.00005 0.00005 2.05720 R2 2.05843 0.00001 0.00000 0.00013 0.00013 2.05856 R3 2.05624 0.00000 0.00000 0.00004 0.00004 2.05628 R4 2.85873 0.00001 0.00000 0.00000 0.00000 2.85872 R5 2.05781 0.00000 0.00000 -0.00005 -0.00005 2.05776 R6 2.90167 0.00000 0.00000 0.00040 0.00040 2.90207 R7 2.75249 0.00002 0.00000 0.00058 0.00058 2.75307 R8 2.06974 0.00000 0.00000 -0.00018 -0.00018 2.06956 R9 2.87718 0.00000 0.00000 -0.00004 -0.00004 2.87713 R10 2.68771 0.00000 0.00000 0.00037 0.00037 2.68808 R11 2.05623 0.00000 0.00000 0.00014 0.00014 2.05637 R12 2.06091 0.00001 0.00000 -0.00022 -0.00022 2.06069 R13 2.88016 0.00000 0.00000 -0.00009 -0.00009 2.88007 R14 2.06349 0.00000 0.00000 -0.00033 -0.00033 2.06316 R15 2.05782 0.00001 0.00000 0.00004 0.00004 2.05786 R16 2.05916 0.00001 0.00000 0.00002 0.00002 2.05917 R17 2.45972 0.00000 0.00000 0.00036 0.00036 2.46008 R18 1.82225 0.00002 0.00000 0.00023 0.00023 1.82249 R19 2.68992 -0.00002 0.00000 -0.00021 -0.00021 2.68971 A1 1.88304 0.00000 0.00000 0.00142 0.00142 1.88446 A2 1.90642 0.00000 0.00000 0.00047 0.00047 1.90689 A3 1.93782 0.00000 0.00000 -0.00137 -0.00137 1.93645 A4 1.89504 0.00000 0.00000 -0.00052 -0.00052 1.89452 A5 1.91076 0.00000 0.00000 -0.00049 -0.00049 1.91027 A6 1.92967 0.00000 0.00000 0.00053 0.00053 1.93020 A7 1.94361 0.00000 0.00000 0.00149 0.00149 1.94510 A8 1.97682 0.00000 0.00000 -0.00097 -0.00097 1.97584 A9 1.85219 0.00001 0.00000 0.00064 0.00063 1.85282 A10 1.90823 0.00000 0.00000 0.00327 0.00327 1.91150 A11 1.85120 0.00000 0.00000 -0.00028 -0.00028 1.85092 A12 1.92711 -0.00001 0.00000 -0.00434 -0.00434 1.92277 A13 1.83739 0.00000 0.00000 0.00270 0.00270 1.84009 A14 2.01759 0.00000 0.00000 -0.00205 -0.00206 2.01554 A15 1.94732 0.00000 0.00000 -0.00339 -0.00339 1.94393 A16 1.89458 0.00000 0.00000 0.00030 0.00030 1.89488 A17 1.77235 0.00000 0.00000 0.00122 0.00123 1.77358 A18 1.97157 0.00000 0.00000 0.00193 0.00192 1.97349 A19 1.91980 0.00000 0.00000 0.00226 0.00226 1.92205 A20 1.86037 0.00000 0.00000 0.00134 0.00133 1.86170 A21 1.97464 0.00000 0.00000 -0.00201 -0.00201 1.97263 A22 1.86277 0.00000 0.00000 -0.00017 -0.00017 1.86260 A23 1.92104 0.00000 0.00000 0.00114 0.00114 1.92219 A24 1.92108 0.00000 0.00000 -0.00249 -0.00249 1.91859 A25 1.94756 0.00000 0.00000 -0.00146 -0.00146 1.94610 A26 1.92342 0.00000 0.00000 0.00000 0.00000 1.92341 A27 1.94915 0.00000 0.00000 0.00572 0.00572 1.95487 A28 1.87801 0.00000 0.00000 0.00058 0.00058 1.87859 A29 1.89066 0.00000 0.00000 -0.00269 -0.00269 1.88797 A30 1.87199 0.00000 0.00000 -0.00238 -0.00239 1.86960 A31 1.97243 0.00003 0.00000 0.00137 0.00137 1.97380 A32 1.92518 -0.00001 0.00000 0.00060 0.00060 1.92579 A33 1.79516 -0.00001 0.00000 -0.00052 -0.00052 1.79464 D1 3.10014 0.00000 0.00000 0.00925 0.00925 3.10939 D2 -1.02379 0.00000 0.00000 0.01402 0.01402 -1.00977 D3 1.09328 0.00000 0.00000 0.00847 0.00847 1.10176 D4 -1.10580 0.00000 0.00000 0.00985 0.00985 -1.09595 D5 1.05345 0.00000 0.00000 0.01462 0.01462 1.06807 D6 -3.11266 0.00000 0.00000 0.00908 0.00908 -3.10359 D7 0.98122 0.00000 0.00000 0.00922 0.00922 0.99045 D8 3.14048 0.00000 0.00000 0.01399 0.01399 -3.12872 D9 -1.02563 0.00000 0.00000 0.00845 0.00845 -1.01719 D10 -1.01254 0.00000 0.00000 0.03108 0.03108 -0.98145 D11 -3.10295 0.00000 0.00000 0.03000 0.03000 -3.07295 D12 0.89577 0.00000 0.00000 0.03243 0.03243 0.92820 D13 1.16598 0.00000 0.00000 0.03484 0.03485 1.20082 D14 -0.92444 0.00000 0.00000 0.03376 0.03377 -0.89067 D15 3.07428 0.00000 0.00000 0.03620 0.03619 3.11048 D16 -3.08689 0.00000 0.00000 0.03393 0.03393 -3.05296 D17 1.10588 -0.00001 0.00000 0.03285 0.03285 1.13873 D18 -1.17858 0.00000 0.00000 0.03528 0.03528 -1.14330 D19 2.57395 0.00000 0.00000 -0.01667 -0.01667 2.55727 D20 0.50500 0.00000 0.00000 -0.01856 -0.01856 0.48644 D21 -1.56054 0.00000 0.00000 -0.02000 -0.02000 -1.58054 D22 -1.03010 0.00000 0.00000 0.05253 0.05254 -0.97757 D23 -3.04322 0.00000 0.00000 0.05088 0.05088 -2.99234 D24 1.12616 0.00000 0.00000 0.05428 0.05428 1.18044 D25 -3.08897 0.00000 0.00000 0.05018 0.05018 -3.03880 D26 1.18110 0.00000 0.00000 0.04852 0.04852 1.22962 D27 -0.93271 0.00000 0.00000 0.05192 0.05192 -0.88079 D28 1.24276 0.00000 0.00000 0.04749 0.04749 1.29025 D29 -0.77035 0.00000 0.00000 0.04583 0.04583 -0.72453 D30 -2.88416 0.00000 0.00000 0.04924 0.04923 -2.83493 D31 1.42673 0.00000 0.00000 0.01797 0.01797 1.44469 D32 -2.90672 0.00000 0.00000 0.02038 0.02038 -2.88634 D33 -0.88116 0.00000 0.00000 0.02228 0.02228 -0.85888 D34 0.93336 0.00000 0.00000 0.02868 0.02869 0.96204 D35 3.01870 0.00000 0.00000 0.02846 0.02846 3.04716 D36 -1.18567 0.00000 0.00000 0.02915 0.02915 -1.15652 D37 3.08893 0.00000 0.00000 0.03104 0.03104 3.11998 D38 -1.10891 0.00000 0.00000 0.03082 0.03082 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Job cpu time: 5 days 15 hours 44 minutes 43.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 18 00:36:53 2018.