Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204116/Gau-30695.inp" -scrdir="/scratch/8204116/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30706. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p145.chk ------------------------------------------ #opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.39656 2.70758 -0.96899 6 1.19177 1.96605 -0.82884 1 1.40504 1.50935 -1.80202 1 2.09007 2.48037 -0.47494 6 0.73964 0.91702 0.18065 1 0.61526 1.37061 1.17041 6 -0.58202 0.19902 -0.2494 1 -0.82118 0.43315 -1.29524 6 -1.74156 0.49927 0.63191 1 -1.54335 0.75877 1.67016 6 -3.14329 0.21583 0.2126 1 -3.43372 -0.81929 0.46095 1 -3.27359 0.32617 -0.87103 1 -3.85628 0.87581 0.72162 8 1.82321 -0.02385 0.28889 8 1.66012 -0.76749 1.52895 1 0.95237 -1.39663 1.26594 8 -0.40671 -1.25585 -0.21932 8 0.35118 -1.65541 -1.40295 1 1.25908 -1.40829 -1.12296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5245 estimate D2E/DX2 ! ! R5 R(5,6) 1.0958 estimate D2E/DX2 ! ! R6 R(5,7) 1.5644 estimate D2E/DX2 ! ! R7 R(5,15) 1.4391 estimate D2E/DX2 ! ! R8 R(7,8) 1.0981 estimate D2E/DX2 ! ! R9 R(7,9) 1.4871 estimate D2E/DX2 ! ! R10 R(7,18) 1.4657 estimate D2E/DX2 ! ! R11 R(9,10) 1.0884 estimate D2E/DX2 ! ! R12 R(9,11) 1.4903 estimate D2E/DX2 ! ! R13 R(11,12) 1.1034 estimate D2E/DX2 ! ! R14 R(11,13) 1.097 estimate D2E/DX2 ! ! R15 R(11,14) 1.0968 estimate D2E/DX2 ! ! R16 R(15,16) 1.4551 estimate D2E/DX2 ! ! R17 R(16,17) 0.9828 estimate D2E/DX2 ! ! R18 R(18,19) 1.4612 estimate D2E/DX2 ! ! R19 R(19,20) 0.9817 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.029 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6012 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.5711 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8677 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.037 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6617 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2995 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.6045 estimate D2E/DX2 ! ! A9 A(2,5,15) 106.0443 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0222 estimate D2E/DX2 ! ! A11 A(6,5,15) 106.7467 estimate D2E/DX2 ! ! A12 A(7,5,15) 110.8997 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.3631 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.7772 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.4195 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.5832 estimate D2E/DX2 ! ! A17 A(8,7,18) 104.9059 estimate D2E/DX2 ! ! A18 A(9,7,18) 106.351 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.1305 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.8881 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.0143 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.264 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.7475 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.4935 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.5841 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.7938 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.705 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.2899 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.3585 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.4723 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.3596 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.743 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 57.5858 estimate D2E/DX2 ! ! D3 D(1,2,5,15) 179.0399 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.004 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.6671 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 59.7869 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.9845 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 177.3133 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -61.2327 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 12.0034 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -112.978 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 127.5315 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 135.4865 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 10.5052 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -108.9853 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -106.6461 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 128.3725 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 8.8821 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 160.9483 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 43.3344 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -76.509 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -27.5337 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 163.8348 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -152.3974 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 38.9711 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 94.241 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -74.3905 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -76.9598 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 41.9431 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 159.1523 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 86.9307 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -32.0806 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -153.9617 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -81.6036 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 159.3851 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 37.504 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 77.6186 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 78.2265 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.396563 2.707584 -0.968989 2 6 0 1.191769 1.966053 -0.828839 3 1 0 1.405043 1.509354 -1.802016 4 1 0 2.090068 2.480375 -0.474942 5 6 0 0.739636 0.917021 0.180652 6 1 0 0.615259 1.370612 1.170410 7 6 0 -0.582015 0.199020 -0.249395 8 1 0 -0.821178 0.433153 -1.295245 9 6 0 -1.741555 0.499272 0.631905 10 1 0 -1.543349 0.758773 1.670155 11 6 0 -3.143289 0.215829 0.212599 12 1 0 -3.433720 -0.819293 0.460946 13 1 0 -3.273590 0.326166 -0.871027 14 1 0 -3.856278 0.875814 0.721623 15 8 0 1.823214 -0.023846 0.288894 16 8 0 1.660123 -0.767494 1.528946 17 1 0 0.952368 -1.396628 1.265938 18 8 0 -0.406705 -1.255853 -0.219322 19 8 0 0.351176 -1.655406 -1.402946 20 1 0 1.259077 -1.408285 -1.122961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096295 0.000000 3 H 1.773900 1.095962 0.000000 4 H 1.778670 1.093943 1.781366 0.000000 5 C 2.155340 1.524455 2.173614 2.167382 0.000000 6 H 2.532262 2.164234 3.078689 2.472614 1.095826 7 C 2.787171 2.569916 2.841832 3.520721 1.564362 8 H 2.600456 2.572795 2.524101 3.652310 2.201940 9 C 3.465696 3.590210 4.104305 4.453225 2.556257 10 H 3.811326 3.896584 4.616531 4.557090 2.730509 11 C 4.487265 4.789635 5.139962 5.743597 3.945858 12 H 5.399504 5.551292 5.827282 6.501994 4.528824 13 H 4.376159 4.757146 4.914904 5.793645 4.190599 14 H 4.929524 5.392155 5.869551 6.274186 4.627826 15 O 3.328410 2.368068 2.626304 2.631688 1.439128 16 O 4.462335 3.640163 4.042822 3.840452 2.345801 17 H 4.706206 3.969008 4.249940 4.399566 2.564385 18 O 4.112915 3.647918 3.665204 4.500957 2.489068 19 O 4.384753 3.761803 3.359404 4.581443 3.045663 20 H 4.208089 3.387801 2.999173 4.028914 2.715930 6 7 8 9 10 6 H 0.000000 7 C 2.195891 0.000000 8 H 3.003604 1.098098 0.000000 9 C 2.569785 1.487069 2.136673 0.000000 10 H 2.298626 2.218594 3.069390 1.088388 0.000000 11 C 4.046926 2.602661 2.777233 1.490307 2.231382 12 H 4.657602 3.110268 3.387950 2.152037 2.743352 13 H 4.514585 2.765351 2.491131 2.153114 3.104592 14 H 4.521159 3.481627 3.670904 2.149857 2.502609 15 O 2.044686 2.474783 3.116272 3.619238 3.722112 16 O 2.406613 3.020568 3.946449 3.739090 3.551290 17 H 2.789334 2.682659 3.612924 3.354647 3.322311 18 O 3.142305 1.465706 2.045028 2.363657 2.986771 19 O 3.981041 2.374957 2.397518 3.628054 4.342975 20 H 3.660098 2.595413 2.783530 3.965113 4.511234 11 12 13 14 15 11 C 0.000000 12 H 1.103406 0.000000 13 H 1.096995 1.764049 0.000000 14 H 1.096831 1.766323 1.782743 0.000000 15 O 4.972868 5.319558 5.238830 5.766565 0.000000 16 O 5.076658 5.204858 5.594416 5.812307 1.455108 17 H 4.525919 4.496565 5.039182 5.346340 1.896712 18 O 3.137084 3.133077 3.338642 4.162804 2.597819 19 O 4.280513 4.301002 4.165152 5.350097 2.773302 20 H 4.878759 4.987787 4.859718 5.898004 2.056272 16 17 18 19 20 16 O 0.000000 17 H 0.982802 0.000000 18 O 2.750766 2.018141 0.000000 19 O 3.331324 2.747970 1.461161 0.000000 20 H 2.757546 2.408536 1.901218 0.981705 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.396563 2.707584 -0.968989 2 6 0 1.191769 1.966053 -0.828839 3 1 0 1.405043 1.509354 -1.802016 4 1 0 2.090068 2.480375 -0.474942 5 6 0 0.739636 0.917021 0.180652 6 1 0 0.615259 1.370612 1.170410 7 6 0 -0.582015 0.199020 -0.249395 8 1 0 -0.821178 0.433153 -1.295245 9 6 0 -1.741555 0.499272 0.631905 10 1 0 -1.543349 0.758773 1.670155 11 6 0 -3.143289 0.215829 0.212599 12 1 0 -3.433720 -0.819293 0.460946 13 1 0 -3.273590 0.326166 -0.871027 14 1 0 -3.856278 0.875814 0.721623 15 8 0 1.823214 -0.023846 0.288894 16 8 0 1.660123 -0.767494 1.528946 17 1 0 0.952368 -1.396628 1.265938 18 8 0 -0.406705 -1.255853 -0.219322 19 8 0 0.351176 -1.655406 -1.402946 20 1 0 1.259077 -1.408285 -1.122961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9222178 1.1630510 1.0155680 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 506.9447554317 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 = 506.9332521354 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-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) = -497.834891739 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.32665 -19.32625 -19.31053 -19.31043 -10.36002 Alpha occ. eigenvalues -- -10.35983 -10.32292 -10.29703 -10.29647 -1.23669 Alpha occ. eigenvalues -- -1.21482 -1.02789 -1.01696 -0.89982 -0.86202 Alpha occ. eigenvalues -- -0.79567 -0.71553 -0.69029 -0.64643 -0.61911 Alpha occ. eigenvalues -- -0.59913 -0.56619 -0.54723 -0.53255 -0.52647 Alpha occ. eigenvalues -- -0.51295 -0.50855 -0.48867 -0.48579 -0.46740 Alpha occ. eigenvalues -- -0.45598 -0.43671 -0.41462 -0.39580 -0.38221 Alpha occ. eigenvalues -- -0.35684 -0.30546 Alpha virt. eigenvalues -- 0.02649 0.03308 0.03636 0.04317 0.05245 Alpha virt. eigenvalues -- 0.05304 0.05656 0.06141 0.06447 0.07735 Alpha virt. eigenvalues -- 0.08016 0.08584 0.09037 0.10530 0.10598 Alpha virt. eigenvalues -- 0.11142 0.11328 0.11687 0.12276 0.12675 Alpha virt. eigenvalues -- 0.12885 0.13401 0.13782 0.14776 0.14799 Alpha virt. eigenvalues -- 0.15023 0.15436 0.16040 0.16532 0.16864 Alpha virt. eigenvalues -- 0.18260 0.18860 0.19794 0.19907 0.20434 Alpha virt. eigenvalues -- 0.21541 0.21643 0.22288 0.22428 0.23072 Alpha virt. eigenvalues -- 0.23349 0.23463 0.24005 0.24249 0.25018 Alpha virt. eigenvalues -- 0.25363 0.25903 0.26280 0.26706 0.27371 Alpha virt. eigenvalues -- 0.27648 0.28409 0.28735 0.29789 0.30124 Alpha virt. eigenvalues -- 0.30905 0.31267 0.31593 0.31833 0.32553 Alpha virt. eigenvalues -- 0.33177 0.33701 0.34179 0.34443 0.35303 Alpha virt. eigenvalues -- 0.36268 0.36486 0.37003 0.37400 0.37901 Alpha virt. eigenvalues -- 0.38449 0.38652 0.39155 0.39609 0.39887 Alpha virt. eigenvalues -- 0.40146 0.40761 0.40943 0.41400 0.41680 Alpha virt. eigenvalues -- 0.42819 0.43125 0.43545 0.44102 0.44962 Alpha virt. eigenvalues -- 0.45121 0.45808 0.46132 0.46446 0.47247 Alpha virt. eigenvalues -- 0.47462 0.48216 0.48522 0.49161 0.49680 Alpha virt. eigenvalues -- 0.49955 0.50945 0.51157 0.51857 0.52016 Alpha virt. eigenvalues -- 0.52832 0.53492 0.53712 0.54133 0.54774 Alpha virt. eigenvalues -- 0.55465 0.55681 0.56283 0.57098 0.57307 Alpha virt. eigenvalues -- 0.57497 0.58094 0.58797 0.59544 0.60352 Alpha virt. eigenvalues -- 0.60722 0.61537 0.61889 0.63342 0.63766 Alpha virt. eigenvalues -- 0.65003 0.65455 0.66992 0.67411 0.67985 Alpha virt. eigenvalues -- 0.69472 0.70342 0.71395 0.71561 0.72892 Alpha virt. eigenvalues -- 0.73483 0.73627 0.74641 0.74895 0.76714 Alpha virt. eigenvalues -- 0.77124 0.77562 0.78038 0.78297 0.79042 Alpha virt. eigenvalues -- 0.80081 0.81046 0.81183 0.81800 0.82449 Alpha virt. eigenvalues -- 0.82654 0.83410 0.83667 0.84015 0.86039 Alpha virt. eigenvalues -- 0.86606 0.87174 0.87907 0.88675 0.89424 Alpha virt. eigenvalues -- 0.89716 0.90140 0.90600 0.90934 0.92126 Alpha virt. eigenvalues -- 0.92824 0.93380 0.94107 0.94468 0.95089 Alpha virt. eigenvalues -- 0.95418 0.95894 0.96715 0.97247 0.97728 Alpha virt. eigenvalues -- 0.98407 0.99199 0.99694 1.00270 1.01109 Alpha virt. eigenvalues -- 1.01958 1.02594 1.03026 1.03547 1.03921 Alpha virt. eigenvalues -- 1.05156 1.05334 1.06113 1.07144 1.07828 Alpha virt. eigenvalues -- 1.08167 1.09042 1.09897 1.10363 1.11096 Alpha virt. eigenvalues -- 1.11309 1.11880 1.12682 1.13169 1.14441 Alpha virt. eigenvalues -- 1.14724 1.15505 1.16016 1.16944 1.17719 Alpha virt. eigenvalues -- 1.18042 1.19283 1.19750 1.20384 1.20758 Alpha virt. eigenvalues -- 1.21753 1.22783 1.22973 1.23686 1.24422 Alpha virt. eigenvalues -- 1.24639 1.25695 1.25834 1.26815 1.27982 Alpha virt. eigenvalues -- 1.28656 1.28888 1.31594 1.32041 1.32476 Alpha virt. eigenvalues -- 1.33591 1.33881 1.34977 1.35255 1.35765 Alpha virt. eigenvalues -- 1.37710 1.38250 1.38998 1.40024 1.41017 Alpha virt. eigenvalues -- 1.42027 1.42752 1.42863 1.44587 1.45069 Alpha virt. eigenvalues -- 1.45945 1.46531 1.46689 1.47460 1.48026 Alpha virt. eigenvalues -- 1.49377 1.50563 1.51302 1.51757 1.52327 Alpha virt. eigenvalues -- 1.53577 1.53738 1.55360 1.55751 1.56095 Alpha virt. eigenvalues -- 1.56396 1.57594 1.57929 1.58369 1.58625 Alpha virt. eigenvalues -- 1.59800 1.60040 1.61052 1.61726 1.62427 Alpha virt. eigenvalues -- 1.63714 1.64014 1.64861 1.65438 1.66363 Alpha virt. eigenvalues -- 1.67294 1.67922 1.69208 1.69935 1.70700 Alpha virt. eigenvalues -- 1.71417 1.72438 1.72583 1.73109 1.73641 Alpha virt. eigenvalues -- 1.75332 1.75640 1.76235 1.77351 1.78649 Alpha virt. eigenvalues -- 1.78979 1.79242 1.81634 1.82784 1.83281 Alpha virt. eigenvalues -- 1.84247 1.85858 1.86049 1.87143 1.87709 Alpha virt. eigenvalues -- 1.87896 1.89251 1.91092 1.91566 1.92075 Alpha virt. eigenvalues -- 1.93240 1.94327 1.95279 1.96287 1.99197 Alpha virt. eigenvalues -- 1.99777 2.01438 2.02116 2.02896 2.03783 Alpha virt. eigenvalues -- 2.04926 2.06540 2.07241 2.07634 2.09200 Alpha virt. eigenvalues -- 2.10403 2.10764 2.10880 2.12657 2.13125 Alpha virt. eigenvalues -- 2.14277 2.15015 2.16375 2.18243 2.18936 Alpha virt. eigenvalues -- 2.19730 2.21160 2.23731 2.24176 2.25374 Alpha virt. eigenvalues -- 2.26091 2.26755 2.27183 2.28906 2.30560 Alpha virt. eigenvalues -- 2.31428 2.32323 2.33692 2.36474 2.37713 Alpha virt. eigenvalues -- 2.38217 2.40300 2.40679 2.41967 2.44744 Alpha virt. eigenvalues -- 2.46908 2.48278 2.49214 2.50684 2.51043 Alpha virt. eigenvalues -- 2.52098 2.53578 2.56532 2.57581 2.58750 Alpha virt. eigenvalues -- 2.60650 2.62147 2.66123 2.67914 2.69534 Alpha virt. eigenvalues -- 2.70112 2.70829 2.72292 2.73246 2.74932 Alpha virt. eigenvalues -- 2.75313 2.76026 2.77667 2.80461 2.81181 Alpha virt. eigenvalues -- 2.82259 2.83287 2.86838 2.88864 2.91676 Alpha virt. eigenvalues -- 2.92699 2.94795 2.96768 2.97893 2.98596 Alpha virt. eigenvalues -- 3.02252 3.03025 3.05900 3.06337 3.08078 Alpha virt. eigenvalues -- 3.10734 3.11121 3.11535 3.13061 3.16083 Alpha virt. eigenvalues -- 3.17333 3.20792 3.21571 3.22561 3.23712 Alpha virt. eigenvalues -- 3.24922 3.26458 3.27102 3.29400 3.31890 Alpha virt. eigenvalues -- 3.33610 3.34007 3.35619 3.37830 3.38244 Alpha virt. eigenvalues -- 3.39501 3.39977 3.43127 3.43545 3.44286 Alpha virt. eigenvalues -- 3.45507 3.46988 3.47915 3.48338 3.49348 Alpha virt. eigenvalues -- 3.51060 3.51266 3.54012 3.55287 3.57471 Alpha virt. eigenvalues -- 3.58962 3.61117 3.62000 3.63874 3.65505 Alpha virt. eigenvalues -- 3.65653 3.66245 3.67322 3.68586 3.71962 Alpha virt. eigenvalues -- 3.72437 3.73503 3.74115 3.75074 3.76917 Alpha virt. eigenvalues -- 3.77470 3.79065 3.80988 3.82138 3.84286 Alpha virt. eigenvalues -- 3.84608 3.86226 3.87536 3.87604 3.89556 Alpha virt. eigenvalues -- 3.90640 3.93109 3.93432 3.96649 3.97712 Alpha virt. eigenvalues -- 3.98383 3.99627 4.00998 4.02402 4.03925 Alpha virt. eigenvalues -- 4.04839 4.05910 4.06536 4.07587 4.08371 Alpha virt. eigenvalues -- 4.10629 4.12603 4.12759 4.14367 4.16174 Alpha virt. eigenvalues -- 4.17994 4.18953 4.20180 4.20651 4.22177 Alpha virt. eigenvalues -- 4.25047 4.25868 4.26111 4.27775 4.29625 Alpha virt. eigenvalues -- 4.31118 4.33698 4.34588 4.36513 4.38470 Alpha virt. eigenvalues -- 4.39148 4.39778 4.41711 4.42548 4.43489 Alpha virt. eigenvalues -- 4.46609 4.48202 4.49507 4.51498 4.52104 Alpha virt. eigenvalues -- 4.53214 4.54707 4.57001 4.58715 4.59091 Alpha virt. eigenvalues -- 4.59725 4.62081 4.62268 4.63619 4.65200 Alpha virt. eigenvalues -- 4.67100 4.68613 4.70809 4.71799 4.73538 Alpha virt. eigenvalues -- 4.75755 4.76885 4.78516 4.79502 4.80918 Alpha virt. eigenvalues -- 4.82530 4.85990 4.87158 4.90421 4.92534 Alpha virt. eigenvalues -- 4.95484 4.96429 4.97095 4.98370 4.99618 Alpha virt. eigenvalues -- 5.01001 5.01919 5.02198 5.04580 5.06104 Alpha virt. eigenvalues -- 5.06272 5.08474 5.09692 5.10149 5.11246 Alpha virt. eigenvalues -- 5.11538 5.13986 5.16448 5.18765 5.19564 Alpha virt. eigenvalues -- 5.21515 5.22054 5.23138 5.23774 5.26581 Alpha virt. eigenvalues -- 5.28562 5.29208 5.32660 5.35495 5.40535 Alpha virt. eigenvalues -- 5.42953 5.44581 5.46341 5.47982 5.51148 Alpha virt. eigenvalues -- 5.52820 5.56019 5.56727 5.62521 5.66251 Alpha virt. eigenvalues -- 5.70698 5.71899 5.75883 5.76782 5.79017 Alpha virt. eigenvalues -- 5.84857 5.87055 5.89883 5.90714 5.93730 Alpha virt. eigenvalues -- 5.98464 5.99827 6.06445 6.10796 6.13018 Alpha virt. eigenvalues -- 6.16214 6.29815 6.31443 6.31722 6.41797 Alpha virt. eigenvalues -- 6.42972 6.43619 6.46744 6.47488 6.50483 Alpha virt. eigenvalues -- 6.50982 6.53855 6.54454 6.54678 6.56661 Alpha virt. eigenvalues -- 6.59167 6.62186 6.69566 6.71053 6.71937 Alpha virt. eigenvalues -- 6.75142 6.78762 6.84162 6.84883 6.87135 Alpha virt. eigenvalues -- 6.88227 6.90956 6.94011 6.96428 6.97515 Alpha virt. eigenvalues -- 6.99093 7.01107 7.02970 7.05847 7.07294 Alpha virt. eigenvalues -- 7.08919 7.09553 7.12408 7.14410 7.15044 Alpha virt. eigenvalues -- 7.24178 7.30150 7.35959 7.40135 7.44537 Alpha virt. eigenvalues -- 7.46510 7.59854 7.62122 7.68054 7.68594 Alpha virt. eigenvalues -- 7.75133 7.80391 8.11038 8.14038 8.31551 Alpha virt. eigenvalues -- 8.36994 14.62778 15.04349 15.27501 15.66243 Alpha virt. eigenvalues -- 16.22946 16.94687 17.56572 18.33368 19.39984 Beta occ. eigenvalues -- -19.32621 -19.32496 -19.31051 -19.30988 -10.36078 Beta occ. eigenvalues -- -10.35982 -10.31216 -10.29712 -10.29703 -1.23549 Beta occ. eigenvalues -- -1.21278 -1.02604 -1.01402 -0.88498 -0.85687 Beta occ. eigenvalues -- -0.79288 -0.71045 -0.67597 -0.64431 -0.61546 Beta occ. eigenvalues -- -0.59571 -0.56082 -0.54653 -0.52630 -0.52521 Beta occ. eigenvalues -- -0.50685 -0.49778 -0.48615 -0.48489 -0.46527 Beta occ. eigenvalues -- -0.45271 -0.43257 -0.41360 -0.39423 -0.38032 Beta occ. eigenvalues -- -0.35566 Beta virt. eigenvalues -- -0.02193 0.02913 0.03451 0.03811 0.04531 Beta virt. eigenvalues -- 0.05433 0.05497 0.05812 0.06278 0.06705 Beta virt. eigenvalues -- 0.07871 0.08169 0.08862 0.09265 0.10687 Beta virt. eigenvalues -- 0.10937 0.11444 0.11508 0.12123 0.12520 Beta virt. eigenvalues -- 0.12747 0.13152 0.13521 0.14007 0.14873 Beta virt. eigenvalues -- 0.14893 0.15107 0.15683 0.16345 0.16631 Beta virt. eigenvalues -- 0.17077 0.18433 0.18995 0.20010 0.20142 Beta virt. eigenvalues -- 0.20580 0.21579 0.21753 0.22472 0.22556 Beta virt. eigenvalues -- 0.23171 0.23535 0.23573 0.24114 0.24393 Beta virt. eigenvalues -- 0.25210 0.25569 0.26005 0.26469 0.26856 Beta virt. eigenvalues -- 0.27429 0.27930 0.28618 0.28868 0.29910 Beta virt. eigenvalues -- 0.30232 0.31064 0.31519 0.31670 0.31982 Beta virt. eigenvalues -- 0.32703 0.33349 0.33886 0.34198 0.34558 Beta virt. eigenvalues -- 0.35658 0.36421 0.36566 0.37155 0.37538 Beta virt. eigenvalues -- 0.38079 0.38494 0.38710 0.39230 0.39691 Beta virt. eigenvalues -- 0.39991 0.40220 0.40934 0.41191 0.41436 Beta virt. eigenvalues -- 0.41815 0.42982 0.43280 0.43794 0.44133 Beta virt. eigenvalues -- 0.45053 0.45202 0.46239 0.46311 0.46596 Beta virt. eigenvalues -- 0.47265 0.47496 0.48320 0.48653 0.49232 Beta virt. eigenvalues -- 0.49792 0.50106 0.51010 0.51212 0.51874 Beta virt. eigenvalues -- 0.52105 0.52896 0.53545 0.53777 0.54262 Beta virt. eigenvalues -- 0.54823 0.55507 0.55643 0.56278 0.57230 Beta virt. eigenvalues -- 0.57432 0.57649 0.58357 0.58771 0.59697 Beta virt. eigenvalues -- 0.60403 0.60871 0.61534 0.61889 0.63339 Beta virt. eigenvalues -- 0.63981 0.65113 0.65554 0.66950 0.67468 Beta virt. eigenvalues -- 0.67989 0.69423 0.70401 0.71399 0.71513 Beta virt. eigenvalues -- 0.72951 0.73617 0.73849 0.74720 0.74901 Beta virt. eigenvalues -- 0.76817 0.77269 0.77581 0.78229 0.78359 Beta virt. eigenvalues -- 0.79094 0.80157 0.81035 0.81266 0.81862 Beta virt. eigenvalues -- 0.82421 0.82685 0.83392 0.83672 0.83994 Beta virt. eigenvalues -- 0.86165 0.86604 0.87148 0.88026 0.88654 Beta virt. eigenvalues -- 0.89484 0.89776 0.90350 0.90693 0.90980 Beta virt. eigenvalues -- 0.92163 0.92817 0.93433 0.94196 0.94500 Beta virt. eigenvalues -- 0.95110 0.95478 0.95931 0.96761 0.97318 Beta virt. eigenvalues -- 0.97785 0.98450 0.99278 0.99933 1.00261 Beta virt. eigenvalues -- 1.01152 1.01995 1.02681 1.03100 1.03564 Beta virt. eigenvalues -- 1.04114 1.05151 1.05419 1.06106 1.07189 Beta virt. eigenvalues -- 1.07849 1.08171 1.09049 1.09897 1.10445 Beta virt. eigenvalues -- 1.11107 1.11282 1.11937 1.12687 1.13165 Beta virt. eigenvalues -- 1.14493 1.14911 1.15475 1.16057 1.17076 Beta virt. eigenvalues -- 1.17851 1.18039 1.19264 1.19787 1.20398 Beta virt. eigenvalues -- 1.20858 1.21728 1.22809 1.22932 1.23684 Beta virt. eigenvalues -- 1.24483 1.24645 1.25617 1.25909 1.26908 Beta virt. eigenvalues -- 1.28133 1.28594 1.28886 1.31590 1.32069 Beta virt. eigenvalues -- 1.32526 1.33614 1.33818 1.34988 1.35407 Beta virt. eigenvalues -- 1.35800 1.37713 1.38218 1.38999 1.39975 Beta virt. eigenvalues -- 1.41081 1.42053 1.42765 1.42872 1.44678 Beta virt. eigenvalues -- 1.45110 1.46205 1.46508 1.46763 1.47543 Beta virt. eigenvalues -- 1.48300 1.49435 1.50598 1.51358 1.51844 Beta virt. eigenvalues -- 1.52397 1.53622 1.53887 1.55380 1.55899 Beta virt. eigenvalues -- 1.56261 1.56484 1.57671 1.57979 1.58422 Beta virt. eigenvalues -- 1.58807 1.59854 1.60196 1.61129 1.61757 Beta virt. eigenvalues -- 1.62686 1.63811 1.64170 1.64924 1.65569 Beta virt. eigenvalues -- 1.66613 1.67591 1.68135 1.69275 1.69998 Beta virt. eigenvalues -- 1.70705 1.71448 1.72547 1.72793 1.73246 Beta virt. eigenvalues -- 1.73780 1.75509 1.75785 1.76358 1.77408 Beta virt. eigenvalues -- 1.78784 1.79069 1.79543 1.81755 1.82828 Beta virt. eigenvalues -- 1.83315 1.84393 1.86006 1.86180 1.87416 Beta virt. eigenvalues -- 1.87851 1.88116 1.89416 1.91263 1.91732 Beta virt. eigenvalues -- 1.92207 1.93296 1.94446 1.95423 1.96455 Beta virt. eigenvalues -- 1.99377 2.00061 2.01542 2.02234 2.03054 Beta virt. eigenvalues -- 2.04026 2.05047 2.06680 2.07440 2.08128 Beta virt. eigenvalues -- 2.09332 2.10556 2.10892 2.10941 2.12830 Beta virt. eigenvalues -- 2.13288 2.14404 2.15189 2.16436 2.18486 Beta virt. eigenvalues -- 2.19072 2.19877 2.21318 2.23815 2.24483 Beta virt. eigenvalues -- 2.25669 2.26183 2.26906 2.27337 2.29017 Beta virt. eigenvalues -- 2.30673 2.31477 2.32447 2.33982 2.36533 Beta virt. eigenvalues -- 2.37752 2.38455 2.40401 2.41044 2.42259 Beta virt. eigenvalues -- 2.44938 2.47010 2.48434 2.49301 2.50747 Beta virt. eigenvalues -- 2.51134 2.52360 2.53782 2.56634 2.57670 Beta virt. eigenvalues -- 2.58836 2.60768 2.62282 2.66247 2.68077 Beta virt. eigenvalues -- 2.69581 2.70158 2.70971 2.72438 2.73381 Beta virt. eigenvalues -- 2.75002 2.75395 2.76155 2.77803 2.80539 Beta virt. eigenvalues -- 2.81378 2.82445 2.83512 2.87070 2.89214 Beta virt. eigenvalues -- 2.91874 2.93298 2.95031 2.97374 2.98051 Beta virt. eigenvalues -- 2.98853 3.02454 3.03384 3.06118 3.06500 Beta virt. eigenvalues -- 3.08439 3.10832 3.11295 3.12444 3.13543 Beta virt. eigenvalues -- 3.16553 3.17727 3.20897 3.21922 3.22991 Beta virt. eigenvalues -- 3.24212 3.25504 3.26957 3.27541 3.29722 Beta virt. eigenvalues -- 3.32138 3.34089 3.34636 3.36290 3.38336 Beta virt. eigenvalues -- 3.38548 3.39985 3.40657 3.43635 3.43788 Beta virt. eigenvalues -- 3.44693 3.45930 3.47496 3.48239 3.48463 Beta virt. eigenvalues -- 3.49505 3.51348 3.52209 3.54467 3.55784 Beta virt. eigenvalues -- 3.57816 3.59790 3.61837 3.62480 3.64544 Beta virt. eigenvalues -- 3.65754 3.66153 3.66353 3.67820 3.69066 Beta virt. eigenvalues -- 3.72220 3.72977 3.73787 3.74514 3.75792 Beta virt. eigenvalues -- 3.77498 3.78346 3.79593 3.81335 3.82633 Beta virt. eigenvalues -- 3.84679 3.84859 3.86438 3.87801 3.88164 Beta virt. eigenvalues -- 3.90022 3.91313 3.93738 3.94044 3.97041 Beta virt. eigenvalues -- 3.98011 3.98820 4.00301 4.01313 4.02744 Beta virt. eigenvalues -- 4.04174 4.05190 4.06135 4.07023 4.07915 Beta virt. eigenvalues -- 4.09260 4.10870 4.12785 4.12987 4.14646 Beta virt. eigenvalues -- 4.16305 4.18252 4.19466 4.20334 4.20801 Beta virt. eigenvalues -- 4.22293 4.25324 4.26217 4.26452 4.27946 Beta virt. eigenvalues -- 4.29915 4.31526 4.34004 4.34754 4.36811 Beta virt. eigenvalues -- 4.38699 4.39274 4.39984 4.41854 4.42723 Beta virt. eigenvalues -- 4.44064 4.47189 4.48610 4.49666 4.51693 Beta virt. eigenvalues -- 4.52427 4.53647 4.54937 4.57274 4.59085 Beta virt. eigenvalues -- 4.59358 4.59959 4.62486 4.62666 4.63951 Beta virt. eigenvalues -- 4.65445 4.67280 4.68834 4.70957 4.72081 Beta virt. eigenvalues -- 4.73683 4.75940 4.77127 4.78822 4.79648 Beta virt. eigenvalues -- 4.81069 4.82719 4.86392 4.87452 4.90657 Beta virt. eigenvalues -- 4.92776 4.95917 4.96564 4.97336 4.98501 Beta virt. eigenvalues -- 4.99702 5.01835 5.02084 5.02345 5.04763 Beta virt. eigenvalues -- 5.06249 5.06552 5.08887 5.09836 5.10338 Beta virt. eigenvalues -- 5.11425 5.11721 5.14081 5.16665 5.18941 Beta virt. eigenvalues -- 5.19633 5.21849 5.22241 5.23393 5.24095 Beta virt. eigenvalues -- 5.26820 5.28786 5.29303 5.32826 5.35744 Beta virt. eigenvalues -- 5.40859 5.43148 5.44737 5.46568 5.48130 Beta virt. eigenvalues -- 5.51377 5.53044 5.56143 5.56949 5.62642 Beta virt. eigenvalues -- 5.66337 5.70863 5.72114 5.76205 5.77184 Beta virt. eigenvalues -- 5.79199 5.85023 5.87278 5.89948 5.90943 Beta virt. eigenvalues -- 5.93958 5.98851 6.00181 6.06517 6.10882 Beta virt. eigenvalues -- 6.13123 6.16368 6.30086 6.31596 6.31866 Beta virt. eigenvalues -- 6.41851 6.43052 6.43718 6.46815 6.47670 Beta virt. eigenvalues -- 6.50650 6.51103 6.53979 6.54524 6.54703 Beta virt. eigenvalues -- 6.56756 6.59221 6.62245 6.69678 6.71127 Beta virt. eigenvalues -- 6.72006 6.75268 6.78887 6.84199 6.84964 Beta virt. eigenvalues -- 6.87245 6.88354 6.91115 6.94100 6.96526 Beta virt. eigenvalues -- 6.97554 6.99135 7.01314 7.03023 7.06040 Beta virt. eigenvalues -- 7.07408 7.09014 7.09622 7.12474 7.14525 Beta virt. eigenvalues -- 7.15138 7.24290 7.30214 7.36203 7.40304 Beta virt. eigenvalues -- 7.44692 7.46617 7.59940 7.62277 7.68225 Beta virt. eigenvalues -- 7.68622 7.75325 7.80497 8.11262 8.14048 Beta virt. eigenvalues -- 8.31693 8.37037 14.63120 15.04408 15.27530 Beta virt. eigenvalues -- 15.66493 16.24172 16.94671 17.56578 18.33394 Beta virt. eigenvalues -- 19.40377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.340054 0.351246 -0.005403 -0.003408 0.007912 0.002552 2 C 0.351246 6.166204 0.372360 0.477984 -0.250775 -0.114826 3 H -0.005403 0.372360 0.384664 -0.008413 -0.027186 0.005922 4 H -0.003408 0.477984 -0.008413 0.412970 -0.053157 -0.059144 5 C 0.007912 -0.250775 -0.027186 -0.053157 5.908115 0.300015 6 H 0.002552 -0.114826 0.005922 -0.059144 0.300015 0.769190 7 C 0.000656 0.105834 -0.030994 0.015689 -0.437445 -0.108834 8 H -0.010739 -0.008962 -0.009916 0.000802 -0.003023 -0.000934 9 C -0.001343 -0.042730 0.010183 -0.005513 0.161971 0.003276 10 H -0.000276 -0.007135 0.000448 0.000211 -0.017746 -0.052284 11 C 0.000672 -0.009495 -0.002328 -0.000366 -0.029880 0.003236 12 H 0.000019 0.000111 0.000013 -0.000009 0.001860 0.000242 13 H -0.000311 -0.000105 -0.000014 0.000117 0.007753 0.000646 14 H 0.000244 0.000972 -0.000083 0.000074 0.000543 -0.000860 15 O -0.006378 0.079934 0.003079 0.036302 -0.058273 -0.196710 16 O 0.001879 -0.015234 -0.003214 -0.001037 -0.052551 -0.062296 17 H -0.000005 0.000183 -0.000632 -0.000078 0.023485 -0.007072 18 O 0.004052 0.012865 -0.002253 -0.000320 0.058766 -0.005593 19 O 0.001750 -0.009915 0.000980 -0.000272 -0.008002 0.001894 20 H 0.000217 0.015024 0.004397 0.000796 -0.029295 0.005326 7 8 9 10 11 12 1 H 0.000656 -0.010739 -0.001343 -0.000276 0.000672 0.000019 2 C 0.105834 -0.008962 -0.042730 -0.007135 -0.009495 0.000111 3 H -0.030994 -0.009916 0.010183 0.000448 -0.002328 0.000013 4 H 0.015689 0.000802 -0.005513 0.000211 -0.000366 -0.000009 5 C -0.437445 -0.003023 0.161971 -0.017746 -0.029880 0.001860 6 H -0.108834 -0.000934 0.003276 -0.052284 0.003236 0.000242 7 C 6.105358 0.303961 -0.516040 -0.006816 0.067603 -0.002999 8 H 0.303961 0.728040 -0.275966 0.033559 0.033567 -0.008431 9 C -0.516040 -0.275966 7.340043 0.147267 -0.216297 0.002494 10 H -0.006816 0.033559 0.147267 0.644541 -0.085815 -0.012873 11 C 0.067603 0.033567 -0.216297 -0.085815 5.957015 0.383362 12 H -0.002999 -0.008431 0.002494 -0.012873 0.383362 0.336362 13 H -0.020695 0.008587 0.008400 -0.002052 0.372466 0.006547 14 H -0.005095 -0.008309 -0.028439 -0.021013 0.420905 0.007706 15 O 0.073209 0.004702 -0.009207 0.002096 0.004956 -0.000207 16 O 0.028611 0.002432 -0.007093 0.014746 0.000066 -0.000345 17 H -0.011822 0.004338 -0.002083 0.001450 0.002258 0.000175 18 O -0.052688 -0.137284 0.046720 -0.019437 -0.003765 0.006568 19 O -0.065613 0.033499 -0.022323 0.003387 0.003579 -0.001816 20 H -0.004815 -0.013000 0.009505 0.000186 -0.003826 -0.000236 13 14 15 16 17 18 1 H -0.000311 0.000244 -0.006378 0.001879 -0.000005 0.004052 2 C -0.000105 0.000972 0.079934 -0.015234 0.000183 0.012865 3 H -0.000014 -0.000083 0.003079 -0.003214 -0.000632 -0.002253 4 H 0.000117 0.000074 0.036302 -0.001037 -0.000078 -0.000320 5 C 0.007753 0.000543 -0.058273 -0.052551 0.023485 0.058766 6 H 0.000646 -0.000860 -0.196710 -0.062296 -0.007072 -0.005593 7 C -0.020695 -0.005095 0.073209 0.028611 -0.011822 -0.052688 8 H 0.008587 -0.008309 0.004702 0.002432 0.004338 -0.137284 9 C 0.008400 -0.028439 -0.009207 -0.007093 -0.002083 0.046720 10 H -0.002052 -0.021013 0.002096 0.014746 0.001450 -0.019437 11 C 0.372466 0.420905 0.004956 0.000066 0.002258 -0.003765 12 H 0.006547 0.007706 -0.000207 -0.000345 0.000175 0.006568 13 H 0.363005 -0.012470 -0.000067 -0.000163 0.000436 -0.012215 14 H -0.012470 0.387080 -0.000156 0.000267 -0.000051 0.006596 15 O -0.000067 -0.000156 8.726362 -0.165896 0.036079 -0.017406 16 O -0.000163 0.000267 -0.165896 8.543919 0.162790 -0.009014 17 H 0.000436 -0.000051 0.036079 0.162790 0.519093 -0.011383 18 O -0.012215 0.006596 -0.017406 -0.009014 -0.011383 8.735003 19 O 0.000657 -0.000784 -0.014541 0.006510 0.007422 -0.194702 20 H -0.000730 -0.000127 -0.007515 0.010684 -0.005836 0.042129 19 20 1 H 0.001750 0.000217 2 C -0.009915 0.015024 3 H 0.000980 0.004397 4 H -0.000272 0.000796 5 C -0.008002 -0.029295 6 H 0.001894 0.005326 7 C -0.065613 -0.004815 8 H 0.033499 -0.013000 9 C -0.022323 0.009505 10 H 0.003387 0.000186 11 C 0.003579 -0.003826 12 H -0.001816 -0.000236 13 H 0.000657 -0.000730 14 H -0.000784 -0.000127 15 O -0.014541 -0.007515 16 O 0.006510 0.010684 17 H 0.007422 -0.005836 18 O -0.194702 0.042129 19 O 8.521284 0.177323 20 H 0.177323 0.527560 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000740 -0.001123 0.000024 0.000647 0.002084 -0.000344 2 C -0.001123 0.011981 -0.002244 0.001687 -0.000728 -0.002321 3 H 0.000024 -0.002244 0.003541 -0.001092 0.003164 -0.000176 4 H 0.000647 0.001687 -0.001092 0.000439 -0.003552 0.000561 5 C 0.002084 -0.000728 0.003164 -0.003552 0.019420 0.000247 6 H -0.000344 -0.002321 -0.000176 0.000561 0.000247 -0.005283 7 C 0.000325 0.007296 -0.005375 0.002226 -0.030788 -0.001547 8 H -0.000259 0.001266 -0.002399 0.000580 -0.016076 -0.000235 9 C 0.000388 -0.010999 0.002500 -0.000072 -0.015073 0.001941 10 H 0.000036 -0.000021 0.000071 -0.000277 -0.000019 0.002606 11 C 0.000059 0.000538 -0.000157 -0.000220 -0.002683 -0.000532 12 H -0.000063 0.000098 0.000023 0.000002 -0.000212 -0.000165 13 H 0.000019 -0.000112 0.000004 -0.000025 -0.000263 0.000024 14 H 0.000072 0.000042 -0.000024 -0.000009 0.000139 0.000119 15 O -0.000407 -0.000858 0.000643 -0.000302 0.006318 0.000623 16 O 0.000043 0.000258 -0.000012 -0.000006 0.001014 0.000036 17 H -0.000031 0.000079 0.000046 -0.000050 0.001890 0.000125 18 O -0.000557 -0.000848 0.001151 -0.000121 0.028933 0.000242 19 O 0.000187 0.000191 -0.000503 0.000134 -0.008137 -0.000118 20 H 0.000051 -0.000051 -0.000119 0.000039 -0.001151 0.000108 7 8 9 10 11 12 1 H 0.000325 -0.000259 0.000388 0.000036 0.000059 -0.000063 2 C 0.007296 0.001266 -0.010999 -0.000021 0.000538 0.000098 3 H -0.005375 -0.002399 0.002500 0.000071 -0.000157 0.000023 4 H 0.002226 0.000580 -0.000072 -0.000277 -0.000220 0.000002 5 C -0.030788 -0.016076 -0.015073 -0.000019 -0.002683 -0.000212 6 H -0.001547 -0.000235 0.001941 0.002606 -0.000532 -0.000165 7 C 0.040872 0.057138 -0.081539 0.018279 0.012676 -0.003984 8 H 0.057138 0.055342 -0.054901 0.002663 0.003003 -0.000265 9 C -0.081539 -0.054901 1.306446 -0.031296 -0.058114 -0.007454 10 H 0.018279 0.002663 -0.031296 -0.078701 0.009107 0.000427 11 C 0.012676 0.003003 -0.058114 0.009107 -0.052435 0.019306 12 H -0.003984 -0.000265 -0.007454 0.000427 0.019306 0.039326 13 H -0.001754 0.000041 -0.004731 -0.001598 0.004707 0.002434 14 H 0.005605 0.000391 -0.008229 0.002045 0.007091 -0.004225 15 O -0.014491 -0.003030 0.006078 -0.000341 -0.000144 0.000063 16 O -0.000755 0.000288 -0.000308 -0.000375 -0.000083 -0.000002 17 H -0.004588 -0.000242 -0.000589 -0.000046 -0.000284 0.000102 18 O -0.061646 -0.031184 0.002956 -0.003064 0.002753 0.000726 19 O 0.018259 0.006266 -0.003068 0.000475 0.000272 -0.000294 20 H 0.002596 0.000700 -0.000426 0.000072 0.000073 -0.000075 13 14 15 16 17 18 1 H 0.000019 0.000072 -0.000407 0.000043 -0.000031 -0.000557 2 C -0.000112 0.000042 -0.000858 0.000258 0.000079 -0.000848 3 H 0.000004 -0.000024 0.000643 -0.000012 0.000046 0.001151 4 H -0.000025 -0.000009 -0.000302 -0.000006 -0.000050 -0.000121 5 C -0.000263 0.000139 0.006318 0.001014 0.001890 0.028933 6 H 0.000024 0.000119 0.000623 0.000036 0.000125 0.000242 7 C -0.001754 0.005605 -0.014491 -0.000755 -0.004588 -0.061646 8 H 0.000041 0.000391 -0.003030 0.000288 -0.000242 -0.031184 9 C -0.004731 -0.008229 0.006078 -0.000308 -0.000589 0.002956 10 H -0.001598 0.002045 -0.000341 -0.000375 -0.000046 -0.003064 11 C 0.004707 0.007091 -0.000144 -0.000083 -0.000284 0.002753 12 H 0.002434 -0.004225 0.000063 -0.000002 0.000102 0.000726 13 H -0.001774 0.001545 0.000134 -0.000022 0.000041 0.000849 14 H 0.001545 0.012256 -0.000062 0.000005 -0.000064 -0.000446 15 O 0.000134 -0.000062 0.004460 -0.000529 0.000750 0.003314 16 O -0.000022 0.000005 -0.000529 0.001894 0.000349 -0.000353 17 H 0.000041 -0.000064 0.000750 0.000349 -0.000891 0.001190 18 O 0.000849 -0.000446 0.003314 -0.000353 0.001190 0.111886 19 O -0.000210 0.000096 -0.000982 0.000137 -0.000082 -0.014851 20 H -0.000040 0.000036 -0.000221 0.000047 -0.000198 -0.002485 19 20 1 H 0.000187 0.000051 2 C 0.000191 -0.000051 3 H -0.000503 -0.000119 4 H 0.000134 0.000039 5 C -0.008137 -0.001151 6 H -0.000118 0.000108 7 C 0.018259 0.002596 8 H 0.006266 0.000700 9 C -0.003068 -0.000426 10 H 0.000475 0.000072 11 C 0.000272 0.000073 12 H -0.000294 -0.000075 13 H -0.000210 -0.000040 14 H 0.000096 0.000036 15 O -0.000982 -0.000221 16 O 0.000137 0.000047 17 H -0.000082 -0.000198 18 O -0.014851 -0.002485 19 O 0.029595 0.001499 20 H 0.001499 -0.000353 Mulliken charges and spin densities: 1 2 1 H 0.316610 0.000411 2 C -1.123540 0.004131 3 H 0.308390 -0.000935 4 H 0.186772 0.000588 5 C 0.496913 -0.015473 6 H 0.516255 -0.004088 7 C 0.562935 -0.041195 8 H 0.323077 0.019089 9 C -0.602826 1.043511 10 H 0.377557 -0.079956 11 C -0.897913 -0.055065 12 H 0.281459 0.045768 13 H 0.280206 -0.000731 14 H 0.253002 0.016382 15 O -0.490363 0.001015 16 O -0.455063 0.001625 17 H 0.281252 -0.002494 18 O -0.446640 0.038446 19 O -0.440318 0.028867 20 H 0.272237 0.000103 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.311768 0.004195 5 C 1.013168 -0.019562 7 C 0.886012 -0.022106 9 C -0.225269 0.963555 11 C -0.083247 0.006354 15 O -0.490363 0.001015 16 O -0.173811 -0.000868 18 O -0.446640 0.038446 19 O -0.168082 0.028970 Electronic spatial extent (au): = 1348.4652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8827 Y= 2.4765 Z= -0.1484 Tot= 3.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8933 YY= -55.1924 ZZ= -56.5147 XY= -0.3080 XZ= -4.5907 YZ= -2.3187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6402 YY= 0.3410 ZZ= -0.9812 XY= -0.3080 XZ= -4.5907 YZ= -2.3187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8458 YYY= -7.5724 ZZZ= 0.1387 XYY= 11.2955 XXY= -2.7542 XXZ= -7.7942 XZZ= 0.0309 YZZ= -0.2092 YYZ= 6.4904 XYZ= 2.6624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -938.3681 YYYY= -478.3351 ZZZZ= -309.0616 XXXY= -0.5571 XXXZ= -15.4854 YYYX= -3.3791 YYYZ= -10.5423 ZZZX= -3.0378 ZZZY= 0.3958 XXYY= -227.1802 XXZZ= -209.6110 YYZZ= -130.5593 XXYZ= 11.9597 YYXZ= 0.7147 ZZXY= -3.6450 N-N= 5.069332521354D+02 E-N=-2.180681883362D+03 KE= 4.946543887542D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00009 0.41001 0.14630 0.13676 2 C(13) -0.00099 -1.11051 -0.39626 -0.37042 3 H(1) 0.00018 0.79518 0.28374 0.26524 4 H(1) -0.00006 -0.26513 -0.09461 -0.08844 5 C(13) 0.00424 4.76804 1.70135 1.59045 6 H(1) 0.00004 0.15799 0.05637 0.05270 7 C(13) -0.01553 -17.45851 -6.22963 -5.82353 8 H(1) 0.00876 39.13536 13.96447 13.05415 9 C(13) 0.03627 40.77735 14.55037 13.60186 10 H(1) -0.01281 -57.24310 -20.42576 -19.09424 11 C(13) -0.02570 -28.89576 -10.31073 -9.63859 12 H(1) 0.02943 131.53782 46.93596 43.87629 13 H(1) 0.00557 24.91798 8.89135 8.31174 14 H(1) 0.00874 39.08338 13.94592 13.03681 15 O(17) 0.00002 -0.01124 -0.00401 -0.00375 16 O(17) 0.00136 -0.82734 -0.29521 -0.27597 17 H(1) -0.00004 -0.17540 -0.06259 -0.05851 18 O(17) 0.13205 -80.05016 -28.56389 -26.70186 19 O(17) -0.00182 1.10205 0.39324 0.36760 20 H(1) -0.00032 -1.42347 -0.50793 -0.47482 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001224 0.000239 -0.001463 2 Atom 0.003691 -0.001534 -0.002157 3 Atom 0.001554 -0.001492 -0.000062 4 Atom 0.002091 -0.000634 -0.001457 5 Atom 0.012613 -0.005773 -0.006839 6 Atom 0.010769 -0.004386 -0.006384 7 Atom 0.007021 -0.009920 0.002899 8 Atom -0.004179 -0.006545 0.010724 9 Atom -0.537786 0.938325 -0.400538 10 Atom -0.067017 0.003944 0.063074 11 Atom 0.002786 0.012794 -0.015580 12 Atom 0.006656 0.002368 -0.009024 13 Atom 0.004408 -0.007325 0.002917 14 Atom 0.016305 -0.008955 -0.007351 15 Atom 0.011363 -0.004349 -0.007014 16 Atom 0.007706 -0.003656 -0.004050 17 Atom 0.004000 -0.001057 -0.002943 18 Atom -0.103775 0.171183 -0.067408 19 Atom -0.012616 0.007194 0.005423 20 Atom 0.005439 -0.002973 -0.002466 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004036 -0.003361 -0.002871 2 Atom 0.001176 -0.003048 -0.000145 3 Atom 0.001199 -0.002604 -0.000713 4 Atom 0.001754 -0.000945 -0.000391 5 Atom 0.003658 -0.003625 -0.000833 6 Atom 0.004923 0.004973 0.001487 7 Atom 0.001151 -0.011134 0.005955 8 Atom -0.002108 -0.012293 0.001027 9 Atom -0.059799 0.018902 -0.447174 10 Atom 0.002884 0.022772 0.014287 11 Atom 0.006669 0.005704 -0.003579 12 Atom 0.011286 0.002040 -0.000874 13 Atom 0.001754 0.011866 0.003137 14 Atom -0.003293 -0.002259 -0.000092 15 Atom -0.006061 -0.000500 0.000089 16 Atom -0.002429 0.002037 -0.000418 17 Atom -0.004242 0.002399 -0.000939 18 Atom -0.045295 0.032957 -0.098149 19 Atom -0.058346 -0.051022 0.082007 20 Atom -0.001344 -0.001111 0.003260 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.006 -0.716 -0.669 0.4467 0.1785 0.8767 1 H(1) Bbb -0.0033 -1.773 -0.633 -0.592 -0.5959 0.7902 0.1427 Bcc 0.0071 3.779 1.349 1.261 0.6673 0.5862 -0.4594 Baa -0.0035 -0.472 -0.168 -0.157 0.4077 -0.1762 0.8959 2 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.0828 0.9700 0.2285 Bcc 0.0052 0.696 0.248 0.232 0.9094 0.1673 -0.3809 Baa -0.0021 -1.101 -0.393 -0.367 0.6060 -0.5179 0.6037 3 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 0.1424 0.8174 0.5582 Bcc 0.0038 2.046 0.730 0.682 0.7826 0.2523 -0.5691 Baa -0.0017 -0.907 -0.324 -0.303 0.3113 -0.1692 0.9351 4 H(1) Bbb -0.0015 -0.786 -0.281 -0.262 -0.3626 0.8884 0.2815 Bcc 0.0032 1.694 0.604 0.565 0.8784 0.4267 -0.2152 Baa -0.0075 -1.009 -0.360 -0.337 0.1473 0.1571 0.9765 5 C(13) Bbb -0.0065 -0.867 -0.309 -0.289 -0.2097 0.9698 -0.1244 Bcc 0.0140 1.876 0.669 0.626 0.9666 0.1865 -0.1758 Baa -0.0077 -4.126 -1.472 -1.376 -0.2394 -0.0780 0.9678 6 H(1) Bbb -0.0058 -3.118 -1.113 -1.040 -0.2859 0.9582 0.0065 Bcc 0.0136 7.245 2.585 2.417 0.9279 0.2751 0.2517 Baa -0.0139 -1.870 -0.667 -0.624 -0.3056 0.8159 -0.4908 7 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 0.5911 0.5667 0.5740 Bcc 0.0166 2.230 0.796 0.744 0.7465 -0.1147 -0.6555 Baa -0.0115 -6.121 -2.184 -2.042 0.8481 0.2675 0.4573 8 H(1) Bbb -0.0063 -3.377 -1.205 -1.126 -0.1956 0.9603 -0.1988 Bcc 0.0178 9.498 3.389 3.168 -0.4924 0.0792 0.8668 Baa -0.5404 -72.510 -25.873 -24.187 0.9843 -0.0133 -0.1758 9 C(13) Bbb -0.5360 -71.930 -25.666 -23.993 0.1719 0.2923 0.9407 Bcc 1.0764 144.440 51.540 48.180 -0.0388 0.9562 -0.2900 Baa -0.0709 -37.824 -13.497 -12.617 0.9859 -0.0061 -0.1669 10 H(1) Bbb 0.0007 0.395 0.141 0.132 -0.0300 0.9766 -0.2129 Bcc 0.0702 37.429 13.356 12.485 0.1643 0.2149 0.9627 Baa -0.0181 -2.435 -0.869 -0.812 -0.3104 0.1750 0.9344 11 C(13) Bbb 0.0020 0.269 0.096 0.090 0.8432 -0.4032 0.3556 Bcc 0.0161 2.166 0.773 0.723 0.4390 0.8982 -0.0224 Baa -0.0103 -5.470 -1.952 -1.825 -0.3544 0.3762 0.8561 12 H(1) Bbb -0.0058 -3.089 -1.102 -1.030 -0.5279 0.6752 -0.5152 Bcc 0.0160 8.559 3.054 2.855 0.7719 0.6345 0.0407 Baa -0.0091 -4.866 -1.736 -1.623 0.4624 0.6331 -0.6208 13 H(1) Bbb -0.0069 -3.700 -1.320 -1.234 -0.5220 0.7603 0.3866 Bcc 0.0161 8.566 3.057 2.857 0.7167 0.1453 0.6820 Baa -0.0095 -5.043 -1.799 -1.682 0.1411 0.9708 0.1940 14 H(1) Bbb -0.0075 -3.991 -1.424 -1.331 0.0644 -0.2046 0.9767 Bcc 0.0169 9.034 3.224 3.013 0.9879 -0.1253 -0.0914 Baa -0.0070 0.509 0.182 0.170 0.0630 0.1092 0.9920 15 O(17) Bbb -0.0064 0.464 0.165 0.155 0.3172 0.9403 -0.1237 Bcc 0.0134 -0.973 -0.347 -0.324 0.9463 -0.3225 -0.0245 Baa -0.0044 0.318 0.113 0.106 -0.1586 0.0373 0.9866 16 O(17) Bbb -0.0042 0.301 0.107 0.100 0.2014 0.9795 -0.0046 Bcc 0.0085 -0.618 -0.221 -0.206 0.9666 -0.1980 0.1629 Baa -0.0039 -2.077 -0.741 -0.693 -0.4776 -0.4681 0.7435 17 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.2345 0.7476 0.6213 Bcc 0.0071 3.767 1.344 1.257 0.8467 -0.4711 0.2473 Baa -0.1241 8.977 3.203 2.994 0.7996 -0.0754 -0.5958 18 O(17) Bbb -0.0914 6.613 2.360 2.206 0.5770 0.3714 0.7274 Bcc 0.2154 -15.589 -5.563 -5.200 -0.1665 0.9254 -0.3405 Baa -0.0765 5.537 1.976 1.847 0.1694 0.7474 -0.6424 19 O(17) Bbb -0.0537 3.887 1.387 1.297 0.8627 0.2026 0.4633 Bcc 0.1302 -9.424 -3.363 -3.144 -0.4764 0.6327 0.6105 Baa -0.0060 -3.198 -1.141 -1.067 0.0212 0.7376 -0.6749 20 H(1) Bbb 0.0000 0.001 0.000 0.000 0.3025 0.6387 0.7075 Bcc 0.0060 3.197 1.141 1.066 0.9529 -0.2191 -0.2096 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002525149 -0.003003950 0.000774759 2 6 -0.000824227 -0.000562723 0.000747037 3 1 -0.001031513 0.000702205 0.003537601 4 1 -0.003327406 -0.002036500 -0.000940828 5 6 0.004492722 -0.004072191 -0.000699931 6 1 -0.000238236 -0.001371817 -0.003046110 7 6 0.001012038 -0.006855004 0.000565284 8 1 0.000919604 0.000109408 0.002985051 9 6 0.000069789 -0.000975743 -0.000523808 10 1 -0.000437620 -0.000743630 -0.003597851 11 6 0.000395289 -0.000212701 -0.000151285 12 1 0.001848664 0.003852497 -0.000779679 13 1 0.001027307 -0.000261528 0.003793395 14 1 0.003080089 -0.002366369 -0.001770997 15 8 -0.008040033 -0.002272931 0.013024170 16 8 -0.006600913 0.001879952 -0.017357457 17 1 0.007612151 0.007644631 0.002421354 18 8 0.007132606 0.004190790 -0.013720831 19 8 0.000934399 0.008487558 0.017436818 20 1 -0.010549859 -0.002131956 -0.002696692 ------------------------------------------------------------------- Cartesian Forces: Max 0.017436818 RMS 0.005305499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018668866 RMS 0.004097451 Search for a local minimum. Step number 1 out of a maximum of 98 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 0.00442 0.00486 0.00566 0.00823 Eigenvalues --- 0.00894 0.00937 0.00971 0.01174 0.04121 Eigenvalues --- 0.04541 0.04845 0.05279 0.05592 0.05764 Eigenvalues --- 0.07131 0.07290 0.07559 0.08515 0.15731 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16602 0.18025 Eigenvalues --- 0.19590 0.19603 0.22045 0.25000 0.25000 Eigenvalues --- 0.26465 0.29941 0.33308 0.33416 0.33773 Eigenvalues --- 0.33893 0.34017 0.34035 0.34095 0.34133 Eigenvalues --- 0.34148 0.34361 0.35000 0.36259 0.36819 Eigenvalues --- 0.37584 0.39705 0.50844 0.51055 RFO step: Lambda=-4.18764741D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04415929 RMS(Int)= 0.00107373 Iteration 2 RMS(Cart)= 0.00124764 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07170 -0.00396 0.00000 -0.01148 -0.01148 2.06022 R2 2.07107 -0.00363 0.00000 -0.01051 -0.01051 2.06056 R3 2.06725 -0.00400 0.00000 -0.01149 -0.01149 2.05576 R4 2.88080 -0.00688 0.00000 -0.02266 -0.02266 2.85814 R5 2.07081 -0.00329 0.00000 -0.00953 -0.00953 2.06128 R6 2.95622 -0.00644 0.00000 -0.02394 -0.02394 2.93228 R7 2.71956 -0.01018 0.00000 -0.02537 -0.02537 2.69419 R8 2.07510 -0.00302 0.00000 -0.00880 -0.00880 2.06630 R9 2.81015 -0.00660 0.00000 -0.01931 -0.01931 2.79085 R10 2.76978 -0.01074 0.00000 -0.02928 -0.02928 2.74050 R11 2.05676 -0.00369 0.00000 -0.01041 -0.01041 2.04634 R12 2.81627 -0.00648 0.00000 -0.01914 -0.01914 2.79713 R13 2.08513 -0.00427 0.00000 -0.01267 -0.01267 2.07246 R14 2.07302 -0.00390 0.00000 -0.01132 -0.01132 2.06170 R15 2.07271 -0.00425 0.00000 -0.01233 -0.01233 2.06038 R16 2.74976 -0.01771 0.00000 -0.04661 -0.04661 2.70315 R17 1.85723 -0.01103 0.00000 -0.02151 -0.02151 1.83572 R18 2.76119 -0.01867 0.00000 -0.05013 -0.05013 2.71106 R19 1.85515 -0.01106 0.00000 -0.02149 -0.02149 1.83366 A1 1.88546 0.00069 0.00000 0.00292 0.00289 1.88836 A2 1.89545 0.00046 0.00000 0.00384 0.00384 1.89929 A3 1.91238 -0.00051 0.00000 -0.00325 -0.00326 1.90912 A4 1.90010 0.00074 0.00000 0.00476 0.00475 1.90485 A5 1.93796 -0.00117 0.00000 -0.00765 -0.00767 1.93030 A6 1.93141 -0.00015 0.00000 -0.00025 -0.00025 1.93116 A7 1.92509 0.00066 0.00000 0.00478 0.00475 1.92984 A8 1.96532 -0.00120 0.00000 -0.00795 -0.00795 1.95737 A9 1.85082 0.00032 0.00000 0.00127 0.00126 1.85208 A10 1.92025 -0.00009 0.00000 -0.00340 -0.00340 1.91685 A11 1.86308 0.00003 0.00000 0.00546 0.00545 1.86853 A12 1.93556 0.00037 0.00000 0.00078 0.00078 1.93635 A13 1.92620 -0.00034 0.00000 -0.00437 -0.00438 1.92182 A14 1.98579 -0.00055 0.00000 -0.00408 -0.00409 1.98170 A15 1.92718 0.00035 0.00000 0.00185 0.00185 1.92903 A16 1.93004 0.00039 0.00000 0.00172 0.00170 1.93174 A17 1.83095 0.00023 0.00000 0.00554 0.00554 1.83650 A18 1.85617 0.00001 0.00000 0.00037 0.00037 1.85655 A19 2.06177 0.00056 0.00000 0.00181 0.00181 2.06357 A20 2.12735 -0.00164 0.00000 -0.00745 -0.00746 2.11989 A21 2.07719 0.00104 0.00000 0.00477 0.00477 2.08196 A22 1.94192 -0.00089 0.00000 -0.00569 -0.00570 1.93622 A23 1.95036 -0.00057 0.00000 -0.00363 -0.00364 1.94672 A24 1.94593 -0.00024 0.00000 -0.00106 -0.00106 1.94487 A25 1.86024 0.00064 0.00000 0.00314 0.00313 1.86337 A26 1.86390 0.00065 0.00000 0.00423 0.00422 1.86813 A27 1.89726 0.00053 0.00000 0.00370 0.00370 1.90096 A28 1.89002 -0.00343 0.00000 -0.01348 -0.01348 1.87653 A29 1.75159 -0.00135 0.00000 -0.00820 -0.00820 1.74338 A30 1.89320 -0.00403 0.00000 -0.01585 -0.01585 1.87735 A31 1.75160 -0.00135 0.00000 -0.00823 -0.00823 1.74337 D1 -1.14743 0.00020 0.00000 0.00123 0.00124 -1.14619 D2 1.00506 -0.00029 0.00000 -0.00534 -0.00534 0.99972 D3 3.12484 -0.00033 0.00000 -0.00823 -0.00823 3.11660 D4 3.05440 0.00040 0.00000 0.00446 0.00446 3.05886 D5 -1.07629 -0.00009 0.00000 -0.00211 -0.00212 -1.07842 D6 1.04348 -0.00013 0.00000 -0.00500 -0.00501 1.03847 D7 0.94221 0.00036 0.00000 0.00375 0.00376 0.94597 D8 3.09470 -0.00013 0.00000 -0.00282 -0.00283 3.09187 D9 -1.06871 -0.00017 0.00000 -0.00571 -0.00571 -1.07443 D10 0.20950 -0.00019 0.00000 -0.00514 -0.00514 0.20436 D11 -1.97184 -0.00001 0.00000 -0.00084 -0.00085 -1.97269 D12 2.22585 0.00009 0.00000 0.00012 0.00011 2.22596 D13 2.36469 -0.00025 0.00000 -0.00713 -0.00711 2.35758 D14 0.18335 -0.00007 0.00000 -0.00283 -0.00282 0.18053 D15 -1.90215 0.00003 0.00000 -0.00187 -0.00186 -1.90401 D16 -1.86133 -0.00005 0.00000 -0.00203 -0.00202 -1.86335 D17 2.24052 0.00013 0.00000 0.00227 0.00226 2.24279 D18 0.15502 0.00023 0.00000 0.00323 0.00323 0.15825 D19 2.80908 0.00109 0.00000 0.03253 0.03253 2.84161 D20 0.75633 0.00015 0.00000 0.02378 0.02378 0.78011 D21 -1.33533 0.00004 0.00000 0.02410 0.02410 -1.31124 D22 -0.48055 -0.00016 0.00000 0.00159 0.00159 -0.47897 D23 2.85946 -0.00012 0.00000 0.00605 0.00605 2.86550 D24 -2.65984 0.00040 0.00000 0.00917 0.00917 -2.65066 D25 0.68017 0.00045 0.00000 0.01363 0.01363 0.69381 D26 1.64482 -0.00005 0.00000 0.00164 0.00165 1.64646 D27 -1.29836 -0.00001 0.00000 0.00611 0.00610 -1.29226 D28 -1.34320 0.00021 0.00000 0.02556 0.02556 -1.31764 D29 0.73205 0.00011 0.00000 0.02450 0.02450 0.75655 D30 2.77773 0.00066 0.00000 0.02921 0.02921 2.80694 D31 1.51723 -0.00017 0.00000 -0.00595 -0.00595 1.51128 D32 -0.55991 0.00001 0.00000 -0.00368 -0.00369 -0.56360 D33 -2.68714 -0.00010 0.00000 -0.00511 -0.00511 -2.69225 D34 -1.42425 -0.00006 0.00000 -0.00111 -0.00110 -1.42535 D35 2.78179 0.00011 0.00000 0.00116 0.00116 2.78295 D36 0.65457 0.00001 0.00000 -0.00027 -0.00027 0.65430 D37 1.35470 -0.00083 0.00000 -0.08413 -0.08413 1.27057 D38 1.36531 -0.00083 0.00000 -0.09193 -0.09193 1.27338 Item Value Threshold Converged? Maximum Force 0.018669 0.000450 NO RMS Force 0.004097 0.000300 NO Maximum Displacement 0.217566 0.001800 NO RMS Displacement 0.043696 0.001200 NO Predicted change in Energy=-2.160123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.385137 2.668727 -0.967760 2 6 0 1.181422 1.937426 -0.827354 3 1 0 1.389283 1.471182 -1.790881 4 1 0 2.074345 2.453064 -0.480585 5 6 0 0.738775 0.900675 0.180988 6 1 0 0.611598 1.353175 1.165306 7 6 0 -0.574003 0.192246 -0.246207 8 1 0 -0.809716 0.432808 -1.286486 9 6 0 -1.721416 0.496595 0.632378 10 1 0 -1.521626 0.755871 1.664600 11 6 0 -3.112117 0.211016 0.213658 12 1 0 -3.392154 -0.819949 0.461527 13 1 0 -3.236144 0.320154 -0.864766 14 1 0 -3.822747 0.865381 0.719206 15 8 0 1.811100 -0.033061 0.285301 16 8 0 1.616878 -0.778893 1.490369 17 1 0 0.866531 -1.335027 1.223258 18 8 0 -0.407352 -1.248056 -0.216772 19 8 0 0.366306 -1.617959 -1.366899 20 1 0 1.238516 -1.293154 -1.092495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090222 0.000000 3 H 1.766337 1.090401 0.000000 4 H 1.771235 1.087862 1.774902 0.000000 5 C 2.137917 1.512462 2.153347 2.152054 0.000000 6 H 2.516333 2.153309 3.059045 2.461369 1.090785 7 C 2.752008 2.542618 2.806455 3.489983 1.551694 8 H 2.555111 2.537579 2.483592 3.612301 2.184079 9 C 3.422888 3.554332 4.061828 4.412965 2.533688 10 H 3.771483 3.861654 4.574430 4.518107 2.707672 11 C 4.434735 4.743276 5.086137 5.692815 3.912297 12 H 5.336820 5.493809 5.760622 6.440715 4.483729 13 H 4.317416 4.704451 4.855628 5.735695 4.150974 14 H 4.878955 5.346292 5.816596 6.223820 4.593301 15 O 3.301998 2.348897 2.598309 2.614708 1.425702 16 O 4.409724 3.597201 3.985127 3.813067 2.303583 17 H 4.589373 3.874676 4.151278 4.325683 2.470023 18 O 4.066105 3.611690 3.619388 4.463934 2.467562 19 O 4.305268 3.687314 3.281620 4.502908 2.979631 20 H 4.054665 3.241945 2.855175 3.886797 2.585418 6 7 8 9 10 6 H 0.000000 7 C 2.178480 0.000000 8 H 2.979680 1.093440 0.000000 9 C 2.541790 1.476853 2.125395 0.000000 10 H 2.270840 2.206093 3.052883 1.082878 0.000000 11 C 4.009516 2.579505 2.756932 1.480179 2.220757 12 H 4.609534 3.076914 3.360646 2.133974 2.725706 13 H 4.471403 2.736050 2.465379 2.137048 3.086603 14 H 4.483344 3.455354 3.645309 2.135213 2.490165 15 O 2.033436 2.453973 3.091314 3.588825 3.692146 16 O 2.379489 2.959522 3.881688 3.675218 3.498009 17 H 2.700885 2.562622 3.497693 3.225128 3.204674 18 O 3.116857 1.450209 2.032606 2.343421 2.965955 19 O 3.911504 2.327439 2.365404 3.581484 4.288280 20 H 3.534649 2.491554 2.685485 3.865176 4.406639 11 12 13 14 15 11 C 0.000000 12 H 1.096699 0.000000 13 H 1.091005 1.755913 0.000000 14 H 1.090307 1.758450 1.774921 0.000000 15 O 4.929784 5.265369 5.188650 5.721513 0.000000 16 O 4.997330 5.113767 5.505124 5.734794 1.430446 17 H 4.386249 4.356827 4.891975 5.204344 1.862012 18 O 3.103210 3.090697 3.298673 4.124026 2.578724 19 O 4.235886 4.255113 4.121415 5.297828 2.707230 20 H 4.785036 4.907343 4.762059 5.792920 1.952949 16 17 18 19 20 16 O 0.000000 17 H 0.971419 0.000000 18 O 2.689229 1.924585 0.000000 19 O 3.229852 2.653147 1.434632 0.000000 20 H 2.660603 2.345813 1.864888 0.970333 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.391846 2.687965 -0.915439 2 6 0 1.187441 1.954601 -0.782070 3 1 0 1.403378 1.506263 -1.752296 4 1 0 2.077202 2.464214 -0.418667 5 6 0 0.737333 0.899256 0.203421 6 1 0 0.601918 1.333510 1.194833 7 6 0 -0.571496 0.198155 -0.247333 8 1 0 -0.798953 0.457696 -1.284884 9 6 0 -1.726163 0.485723 0.627392 10 1 0 -1.534884 0.726066 1.665790 11 6 0 -3.113252 0.207205 0.192257 12 1 0 -3.394619 -0.828283 0.418852 13 1 0 -3.228636 0.336102 -0.884945 14 1 0 -3.828365 0.851808 0.703991 15 8 0 1.809381 -0.035709 0.299214 16 8 0 1.605913 -0.803679 1.488751 17 1 0 0.858106 -1.355177 1.205398 18 8 0 -0.404160 -1.242361 -0.243045 19 8 0 0.379000 -1.590661 -1.393486 20 1 0 1.248756 -1.270527 -1.106110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869087 1.1939307 1.0420804 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.7651614376 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.7535563039 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.009913 0.004183 0.000324 Ang= -1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.836564082 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000216503 0.000093770 -0.000256948 2 6 -0.000618853 0.001065158 0.000077758 3 1 -0.000002532 0.000022853 -0.000099717 4 1 -0.000028718 0.000170415 -0.000214837 5 6 0.003132902 0.000569508 -0.001855087 6 1 0.000127377 0.000195589 0.000159271 7 6 -0.001746187 -0.003272580 0.001658135 8 1 -0.000293343 0.000337009 -0.000174296 9 6 -0.000841003 0.001381588 0.000699228 10 1 0.000007946 0.000219554 0.000006242 11 6 -0.000237414 0.000122149 0.000059175 12 1 -0.000100760 -0.000076968 -0.000078744 13 1 -0.000044701 -0.000019785 0.000025246 14 1 -0.000181164 -0.000209946 -0.000074690 15 8 -0.002041934 0.000520819 0.005346145 16 8 0.001441283 0.001158543 -0.003154468 17 1 0.000660488 -0.002272254 0.001709677 18 8 0.001068754 0.001945456 -0.005985760 19 8 -0.002273130 0.000018578 0.003504062 20 1 0.001754487 -0.001969457 -0.001350392 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985760 RMS 0.001619486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008841321 RMS 0.001826050 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.67D-03 DEPred=-2.16D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3381D-01 Trust test= 7.74D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00442 0.00513 0.00642 0.00851 Eigenvalues --- 0.00894 0.00936 0.00974 0.01219 0.04148 Eigenvalues --- 0.04541 0.04905 0.05305 0.05631 0.05802 Eigenvalues --- 0.07158 0.07339 0.07516 0.08492 0.15306 Eigenvalues --- 0.15720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16256 0.16354 0.17677 Eigenvalues --- 0.18979 0.19605 0.21954 0.23493 0.25005 Eigenvalues --- 0.26855 0.30278 0.33321 0.33503 0.33741 Eigenvalues --- 0.33904 0.34024 0.34066 0.34115 0.34142 Eigenvalues --- 0.34292 0.34579 0.35060 0.36353 0.37201 Eigenvalues --- 0.38719 0.41714 0.50899 0.51486 RFO step: Lambda=-2.23590292D-03 EMin= 2.29730884D-03 Quartic linear search produced a step of -0.17719. Iteration 1 RMS(Cart)= 0.06727445 RMS(Int)= 0.01001942 Iteration 2 RMS(Cart)= 0.01452058 RMS(Int)= 0.00048465 Iteration 3 RMS(Cart)= 0.00052338 RMS(Int)= 0.00003788 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 -0.00006 0.00203 -0.00914 -0.00711 2.05311 R2 2.06056 0.00008 0.00186 -0.00804 -0.00618 2.05438 R3 2.05576 -0.00001 0.00204 -0.00903 -0.00699 2.04877 R4 2.85814 0.00113 0.00402 -0.01462 -0.01061 2.84753 R5 2.06128 0.00021 0.00169 -0.00695 -0.00526 2.05602 R6 2.93228 0.00361 0.00424 -0.00744 -0.00320 2.92908 R7 2.69419 0.00072 0.00450 -0.01835 -0.01386 2.68033 R8 2.06630 0.00030 0.00156 -0.00615 -0.00459 2.06171 R9 2.79085 0.00176 0.00342 -0.01078 -0.00736 2.78349 R10 2.74050 -0.00001 0.00519 -0.02296 -0.01777 2.72273 R11 2.04634 0.00006 0.00185 -0.00801 -0.00617 2.04018 R12 2.79713 0.00058 0.00339 -0.01354 -0.01015 2.78698 R13 2.07246 0.00008 0.00225 -0.00973 -0.00749 2.06498 R14 2.06170 -0.00002 0.00201 -0.00892 -0.00692 2.05478 R15 2.06038 -0.00004 0.00218 -0.00976 -0.00757 2.05281 R16 2.70315 -0.00092 0.00826 -0.03854 -0.03029 2.67286 R17 1.83572 0.00032 0.00381 -0.01631 -0.01250 1.82322 R18 2.71106 -0.00150 0.00888 -0.04267 -0.03378 2.67728 R19 1.83366 0.00053 0.00381 -0.01595 -0.01214 1.82152 A1 1.88836 -0.00023 -0.00051 0.00075 0.00024 1.88860 A2 1.89929 -0.00031 -0.00068 0.00186 0.00118 1.90047 A3 1.90912 0.00042 0.00058 -0.00032 0.00026 1.90938 A4 1.90485 -0.00015 -0.00084 0.00282 0.00198 1.90683 A5 1.93030 -0.00007 0.00136 -0.00665 -0.00529 1.92500 A6 1.93116 0.00032 0.00004 0.00164 0.00168 1.93285 A7 1.92984 0.00057 -0.00084 -0.00336 -0.00430 1.92554 A8 1.95737 -0.00237 0.00141 -0.01394 -0.01263 1.94474 A9 1.85208 -0.00028 -0.00022 0.00375 0.00359 1.85567 A10 1.91685 0.00013 0.00060 -0.00540 -0.00490 1.91195 A11 1.86853 -0.00124 -0.00097 -0.00328 -0.00423 1.86430 A12 1.93635 0.00327 -0.00014 0.02323 0.02313 1.95948 A13 1.92182 -0.00009 0.00078 -0.00780 -0.00713 1.91469 A14 1.98170 -0.00207 0.00072 -0.00933 -0.00875 1.97295 A15 1.92903 0.00359 -0.00033 0.02415 0.02383 1.95287 A16 1.93174 0.00037 -0.00030 -0.00761 -0.00802 1.92373 A17 1.83650 -0.00130 -0.00098 -0.00241 -0.00335 1.83314 A18 1.85655 -0.00038 -0.00007 0.00439 0.00433 1.86087 A19 2.06357 0.00007 -0.00032 0.00158 0.00125 2.06483 A20 2.11989 -0.00015 0.00132 -0.00647 -0.00515 2.11474 A21 2.08196 0.00007 -0.00085 0.00389 0.00304 2.08500 A22 1.93622 0.00007 0.00101 -0.00430 -0.00329 1.93293 A23 1.94672 -0.00002 0.00065 -0.00304 -0.00239 1.94433 A24 1.94487 0.00037 0.00019 0.00126 0.00145 1.94632 A25 1.86337 -0.00011 -0.00055 0.00150 0.00094 1.86431 A26 1.86813 -0.00020 -0.00075 0.00237 0.00162 1.86975 A27 1.90096 -0.00013 -0.00066 0.00252 0.00186 1.90282 A28 1.87653 0.00884 0.00239 0.01881 0.02120 1.89773 A29 1.74338 0.00462 0.00145 0.01743 0.01888 1.76226 A30 1.87735 0.00855 0.00281 0.01598 0.01879 1.89614 A31 1.74337 0.00455 0.00146 0.01705 0.01850 1.76188 D1 -1.14619 -0.00014 -0.00022 -0.00032 -0.00056 -1.14675 D2 0.99972 -0.00124 0.00095 -0.01966 -0.01868 0.98104 D3 3.11660 0.00120 0.00146 0.00316 0.00461 3.12121 D4 3.05886 -0.00008 -0.00079 0.00302 0.00221 3.06107 D5 -1.07842 -0.00118 0.00038 -0.01632 -0.01592 -1.09433 D6 1.03847 0.00126 0.00089 0.00649 0.00737 1.04584 D7 0.94597 -0.00005 -0.00067 0.00281 0.00212 0.94809 D8 3.09187 -0.00116 0.00050 -0.01653 -0.01600 3.07587 D9 -1.07443 0.00128 0.00101 0.00628 0.00729 -1.06714 D10 0.20436 -0.00033 0.00091 -0.03205 -0.03115 0.17321 D11 -1.97269 0.00081 0.00015 -0.00890 -0.00882 -1.98151 D12 2.22596 0.00014 -0.00002 -0.02542 -0.02548 2.20048 D13 2.35758 -0.00116 0.00126 -0.05005 -0.04874 2.30883 D14 0.18053 -0.00003 0.00050 -0.02690 -0.02641 0.15412 D15 -1.90401 -0.00069 0.00033 -0.04341 -0.04307 -1.94708 D16 -1.86335 -0.00061 0.00036 -0.04322 -0.04281 -1.90616 D17 2.24279 0.00052 -0.00040 -0.02007 -0.02047 2.22231 D18 0.15825 -0.00014 -0.00057 -0.03658 -0.03714 0.12111 D19 2.84161 -0.00044 -0.00576 -0.02629 -0.03213 2.80948 D20 0.78011 -0.00034 -0.00421 -0.02268 -0.02688 0.75323 D21 -1.31124 -0.00161 -0.00427 -0.02741 -0.03162 -1.34286 D22 -0.47897 -0.00137 -0.00028 -0.00735 -0.00759 -0.48655 D23 2.86550 -0.00134 -0.00107 -0.00218 -0.00320 2.86230 D24 -2.65066 0.00003 -0.00163 0.01604 0.01439 -2.63627 D25 0.69381 0.00005 -0.00242 0.02122 0.01877 0.71258 D26 1.64646 0.00159 -0.00029 0.02020 0.01990 1.66636 D27 -1.29226 0.00161 -0.00108 0.02538 0.02428 -1.26798 D28 -1.31764 -0.00118 -0.00453 -0.02724 -0.03169 -1.34934 D29 0.75655 -0.00018 -0.00434 -0.02540 -0.02972 0.72683 D30 2.80694 -0.00055 -0.00518 -0.03318 -0.03845 2.76849 D31 1.51128 -0.00011 0.00105 -0.00990 -0.00885 1.50243 D32 -0.56360 0.00000 0.00065 -0.00696 -0.00631 -0.56991 D33 -2.69225 -0.00008 0.00091 -0.00894 -0.00804 -2.70029 D34 -1.42535 -0.00008 0.00020 -0.00440 -0.00420 -1.42955 D35 2.78295 0.00002 -0.00021 -0.00145 -0.00166 2.78130 D36 0.65430 -0.00005 0.00005 -0.00344 -0.00339 0.65091 D37 1.27057 0.00261 0.01491 0.20398 0.21889 1.48946 D38 1.27338 0.00276 0.01629 0.24533 0.26162 1.53500 Item Value Threshold Converged? Maximum Force 0.008841 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.459475 0.001800 NO RMS Displacement 0.078767 0.001200 NO Predicted change in Energy=-1.414030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.358321 2.656737 -0.974762 2 6 0 1.163610 1.945062 -0.815322 3 1 0 1.390621 1.470226 -1.766559 4 1 0 2.039453 2.478956 -0.464238 5 6 0 0.727624 0.913524 0.192863 6 1 0 0.578659 1.375914 1.166386 7 6 0 -0.578024 0.205318 -0.250123 8 1 0 -0.812501 0.476988 -1.280424 9 6 0 -1.722265 0.503732 0.628096 10 1 0 -1.524839 0.747232 1.661197 11 6 0 -3.105870 0.225336 0.200092 12 1 0 -3.381246 -0.807280 0.428016 13 1 0 -3.222233 0.352299 -0.873528 14 1 0 -3.817861 0.866700 0.711721 15 8 0 1.810453 0.007764 0.330158 16 8 0 1.656631 -0.703581 1.542968 17 1 0 1.074478 -1.420193 1.262941 18 8 0 -0.433069 -1.228097 -0.265386 19 8 0 0.286576 -1.598119 -1.428308 20 1 0 1.194100 -1.536298 -1.109403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086459 0.000000 3 H 1.760794 1.087131 0.000000 4 H 1.765912 1.084161 1.770469 0.000000 5 C 2.130382 1.506849 2.142153 2.145521 0.000000 6 H 2.504710 2.143190 3.044724 2.451440 1.087999 7 C 2.722370 2.525757 2.788393 3.473682 1.550003 8 H 2.493103 2.505309 2.465076 3.578782 2.175574 9 C 3.396089 3.534000 4.044569 4.386938 2.521767 10 H 3.760423 3.846518 4.557646 4.496724 2.693928 11 C 4.392336 4.713489 5.063190 5.656367 3.894782 12 H 5.286923 5.456829 5.724850 6.401519 4.460860 13 H 4.259232 4.666466 4.829668 5.689950 4.129592 14 H 4.846541 5.320693 5.799518 6.187922 4.575242 15 O 3.290678 2.341720 2.590613 2.605820 1.418369 16 O 4.395033 3.580491 3.968522 3.782060 2.302361 17 H 4.705482 3.956269 4.199088 4.372379 2.590677 18 O 4.027586 3.594545 3.586128 4.460398 2.478656 19 O 4.279562 3.701225 3.278425 4.541426 3.021765 20 H 4.277639 3.493892 3.083774 4.153688 2.813383 6 7 8 9 10 6 H 0.000000 7 C 2.171338 0.000000 8 H 2.954704 1.091010 0.000000 9 C 2.518871 1.472958 2.114434 0.000000 10 H 2.250507 2.200744 3.038682 1.079615 0.000000 11 C 3.979109 2.567702 2.741312 1.474807 2.215144 12 H 4.581743 3.056677 3.341640 2.123912 2.717258 13 H 4.433489 2.720676 2.447023 2.127842 3.076029 14 H 4.449204 3.443706 3.626666 2.128442 2.484699 15 O 2.021986 2.465883 3.113524 3.579783 3.666422 16 O 2.372369 3.005821 3.932162 3.702909 3.498655 17 H 2.841368 2.768107 3.691706 3.453446 3.407754 18 O 3.139178 1.440807 2.020294 2.336572 2.967425 19 O 3.957603 2.321215 2.352851 3.561182 4.280998 20 H 3.746860 2.629071 2.847633 3.960531 4.503705 11 12 13 14 15 11 C 0.000000 12 H 1.092738 0.000000 13 H 1.087345 1.750406 0.000000 14 H 1.086299 1.753092 1.769858 0.000000 15 O 4.922853 5.256197 5.186087 5.706250 0.000000 16 O 5.034642 5.160821 5.545958 5.755590 1.414419 17 H 4.616570 4.574520 5.115462 5.428509 1.857635 18 O 3.077824 3.057718 3.262963 4.098748 2.629718 19 O 4.181550 4.186201 4.052610 5.244184 2.827236 20 H 4.827822 4.881486 4.808994 5.848987 2.199171 16 17 18 19 20 16 O 0.000000 17 H 0.964806 0.000000 18 O 2.812846 2.155314 0.000000 19 O 3.392010 2.809852 1.416755 0.000000 20 H 2.818231 2.378194 1.858771 0.963909 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.376218 2.591601 -1.092374 2 6 0 1.176576 1.877398 -0.919940 3 1 0 1.377536 1.360134 -1.854771 4 1 0 2.065848 2.414768 -0.610370 5 6 0 0.750715 0.894716 0.140047 6 1 0 0.628119 1.399522 1.096020 7 6 0 -0.572211 0.184632 -0.244860 8 1 0 -0.825777 0.415515 -1.280573 9 6 0 -1.693720 0.533880 0.643874 10 1 0 -1.471245 0.818245 1.661327 11 6 0 -3.089343 0.254782 0.257356 12 1 0 -3.371516 -0.763836 0.534614 13 1 0 -3.227421 0.337815 -0.817985 14 1 0 -3.782734 0.925870 0.756250 15 8 0 1.825834 -0.017740 0.292731 16 8 0 1.690134 -0.675395 1.537584 17 1 0 1.093912 -1.395935 1.300539 18 8 0 -0.444015 -1.249832 -0.202397 19 8 0 0.246055 -1.677379 -1.363518 20 1 0 1.160905 -1.613373 -1.066747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565465 1.1784538 1.0414844 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1775894910 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1659738331 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 0.029227 -0.014303 0.005410 Ang= 3.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835781562 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001556459 0.001755924 -0.000486598 2 6 0.000924012 0.000760756 -0.000691060 3 1 0.000675713 -0.000600005 -0.002140479 4 1 0.002098333 0.001561552 0.000378188 5 6 -0.000093233 -0.000524759 0.000405730 6 1 -0.000653736 0.001227976 0.002063804 7 6 0.001192592 -0.001506633 0.000345140 8 1 -0.000563227 0.001183328 -0.002114561 9 6 -0.000590215 0.001200247 0.001162886 10 1 0.000302550 0.000740573 0.002077979 11 6 -0.000482786 0.000090574 0.000305746 12 1 -0.001174545 -0.002541508 0.000288010 13 1 -0.000656170 0.000216834 -0.002427687 14 1 -0.002099860 0.001287966 0.001058238 15 8 0.002698151 0.000565309 -0.005338278 16 8 0.000644071 -0.002367429 0.003420208 17 1 -0.003498714 -0.001463542 0.002159709 18 8 -0.002291715 -0.000703062 0.005547286 19 8 0.001732136 -0.002825565 -0.003702996 20 1 0.003393101 0.001941465 -0.002311263 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547286 RMS 0.001920481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007769719 RMS 0.002477179 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.83D-04 DEPred=-1.41D-03 R=-5.53D-01 Trust test=-5.53D-01 RLast= 3.77D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66357. Iteration 1 RMS(Cart)= 0.05307272 RMS(Int)= 0.00405557 Iteration 2 RMS(Cart)= 0.00390716 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05311 0.00237 0.00472 0.00000 0.00472 2.05783 R2 2.05438 0.00228 0.00410 0.00000 0.00410 2.05848 R3 2.04877 0.00259 0.00464 0.00000 0.00464 2.05341 R4 2.84753 0.00497 0.00704 0.00000 0.00704 2.85457 R5 2.05602 0.00246 0.00349 0.00000 0.00349 2.05951 R6 2.92908 0.00140 0.00212 0.00000 0.00212 2.93120 R7 2.68033 0.00199 0.00920 0.00000 0.00920 2.68952 R8 2.06171 0.00241 0.00305 0.00000 0.00305 2.06476 R9 2.78349 0.00532 0.00488 0.00000 0.00488 2.78837 R10 2.72273 0.00187 0.01179 0.00000 0.01179 2.73452 R11 2.04018 0.00221 0.00409 0.00000 0.00409 2.04427 R12 2.78698 0.00455 0.00674 0.00000 0.00674 2.79372 R13 2.06498 0.00276 0.00497 0.00000 0.00497 2.06994 R14 2.05478 0.00249 0.00459 0.00000 0.00459 2.05937 R15 2.05281 0.00263 0.00503 0.00000 0.00503 2.05783 R16 2.67286 0.00702 0.02010 0.00000 0.02010 2.69296 R17 1.82322 0.00257 0.00829 0.00000 0.00829 1.83151 R18 2.67728 0.00777 0.02242 0.00000 0.02242 2.69970 R19 1.82152 0.00256 0.00806 0.00000 0.00806 1.82958 A1 1.88860 -0.00033 -0.00016 0.00000 -0.00016 1.88844 A2 1.90047 -0.00045 -0.00078 0.00000 -0.00078 1.89968 A3 1.90938 0.00023 -0.00017 0.00000 -0.00017 1.90921 A4 1.90683 -0.00055 -0.00131 0.00000 -0.00131 1.90552 A5 1.92500 0.00048 0.00351 0.00000 0.00351 1.92852 A6 1.93285 0.00059 -0.00112 0.00000 -0.00112 1.93173 A7 1.92554 -0.00132 0.00285 0.00000 0.00287 1.92841 A8 1.94474 0.00284 0.00838 0.00000 0.00840 1.95314 A9 1.85567 0.00251 -0.00238 0.00000 -0.00239 1.85328 A10 1.91195 0.00048 0.00325 0.00000 0.00328 1.91523 A11 1.86430 0.00081 0.00281 0.00000 0.00281 1.86711 A12 1.95948 -0.00541 -0.01535 0.00000 -0.01536 1.94412 A13 1.91469 0.00086 0.00473 0.00000 0.00475 1.91945 A14 1.97295 0.00225 0.00581 0.00000 0.00584 1.97879 A15 1.95287 -0.00587 -0.01582 0.00000 -0.01582 1.93705 A16 1.92373 -0.00133 0.00532 0.00000 0.00534 1.92907 A17 1.83314 0.00087 0.00222 0.00000 0.00221 1.83536 A18 1.86087 0.00311 -0.00287 0.00000 -0.00287 1.85800 A19 2.06483 -0.00025 -0.00083 0.00000 -0.00083 2.06400 A20 2.11474 0.00071 0.00342 0.00000 0.00342 2.11816 A21 2.08500 -0.00046 -0.00202 0.00000 -0.00202 2.08298 A22 1.93293 0.00061 0.00218 0.00000 0.00218 1.93511 A23 1.94433 0.00031 0.00159 0.00000 0.00159 1.94592 A24 1.94632 0.00048 -0.00096 0.00000 -0.00096 1.94536 A25 1.86431 -0.00051 -0.00062 0.00000 -0.00062 1.86369 A26 1.86975 -0.00053 -0.00108 0.00000 -0.00108 1.86867 A27 1.90282 -0.00045 -0.00124 0.00000 -0.00124 1.90159 A28 1.89773 -0.00457 -0.01406 0.00000 -0.01406 1.88366 A29 1.76226 0.00461 -0.01253 0.00000 -0.01253 1.74973 A30 1.89614 -0.00363 -0.01247 0.00000 -0.01247 1.88367 A31 1.76188 0.00487 -0.01228 0.00000 -0.01228 1.74960 D1 -1.14675 0.00004 0.00037 0.00000 0.00037 -1.14637 D2 0.98104 0.00167 0.01240 0.00000 0.01239 0.99343 D3 3.12121 -0.00164 -0.00306 0.00000 -0.00305 3.11815 D4 3.06107 0.00001 -0.00147 0.00000 -0.00146 3.05961 D5 -1.09433 0.00164 0.01056 0.00000 0.01056 -1.08378 D6 1.04584 -0.00167 -0.00489 0.00000 -0.00489 1.04095 D7 0.94809 -0.00001 -0.00141 0.00000 -0.00141 0.94669 D8 3.07587 0.00163 0.01062 0.00000 0.01061 3.08649 D9 -1.06714 -0.00168 -0.00484 0.00000 -0.00483 -1.07197 D10 0.17321 0.00036 0.02067 0.00000 0.02067 0.19388 D11 -1.98151 -0.00015 0.00585 0.00000 0.00587 -1.97564 D12 2.20048 -0.00152 0.01691 0.00000 0.01692 2.21739 D13 2.30883 0.00093 0.03234 0.00000 0.03233 2.34117 D14 0.15412 0.00042 0.01752 0.00000 0.01752 0.17164 D15 -1.94708 -0.00096 0.02858 0.00000 0.02858 -1.91850 D16 -1.90616 -0.00113 0.02841 0.00000 0.02839 -1.87776 D17 2.22231 -0.00164 0.01359 0.00000 0.01359 2.23590 D18 0.12111 -0.00301 0.02464 0.00000 0.02464 0.14575 D19 2.80948 -0.00126 0.02132 0.00000 0.02134 2.83082 D20 0.75323 -0.00138 0.01784 0.00000 0.01783 0.77106 D21 -1.34286 0.00067 0.02098 0.00000 0.02097 -1.32189 D22 -0.48655 0.00194 0.00503 0.00000 0.00502 -0.48153 D23 2.86230 0.00196 0.00213 0.00000 0.00212 2.86441 D24 -2.63627 0.00021 -0.00955 0.00000 -0.00954 -2.64582 D25 0.71258 0.00022 -0.01246 0.00000 -0.01245 0.70013 D26 1.66636 -0.00183 -0.01320 0.00000 -0.01320 1.65316 D27 -1.26798 -0.00181 -0.01611 0.00000 -0.01611 -1.28408 D28 -1.34934 -0.00003 0.02103 0.00000 0.02101 -1.32832 D29 0.72683 -0.00158 0.01972 0.00000 0.01972 0.74655 D30 2.76849 -0.00126 0.02552 0.00000 0.02554 2.79403 D31 1.50243 -0.00008 0.00587 0.00000 0.00587 1.50830 D32 -0.56991 -0.00005 0.00418 0.00000 0.00419 -0.56572 D33 -2.70029 -0.00003 0.00533 0.00000 0.00533 -2.69496 D34 -1.42955 -0.00009 0.00279 0.00000 0.00279 -1.42677 D35 2.78130 -0.00006 0.00110 0.00000 0.00110 2.78240 D36 0.65091 -0.00004 0.00225 0.00000 0.00225 0.65316 D37 1.48946 -0.00441 -0.14525 0.00000 -0.14525 1.34421 D38 1.53500 -0.00471 -0.17360 0.00000 -0.17360 1.36140 Item Value Threshold Converged? Maximum Force 0.007770 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.307161 0.001800 NO RMS Displacement 0.052869 0.001200 NO Predicted change in Energy=-1.077115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.375793 2.664937 -0.970320 2 6 0 1.175178 1.940169 -0.823627 3 1 0 1.389303 1.470969 -1.783095 4 1 0 2.062473 2.461948 -0.475505 5 6 0 0.734905 0.905177 0.184730 6 1 0 0.600573 1.361052 1.165495 7 6 0 -0.575601 0.196865 -0.247540 8 1 0 -0.811051 0.447928 -1.284533 9 6 0 -1.721806 0.499274 0.631089 10 1 0 -1.522646 0.753235 1.663604 11 6 0 -3.110198 0.216159 0.209431 12 1 0 -3.388687 -0.815391 0.450629 13 1 0 -3.231794 0.331309 -0.867398 14 1 0 -3.821182 0.866192 0.717160 15 8 0 1.810900 -0.019241 0.299991 16 8 0 1.630687 -0.753695 1.507832 17 1 0 0.932911 -1.367953 1.233731 18 8 0 -0.416368 -1.241322 -0.233206 19 8 0 0.338941 -1.611635 -1.387902 20 1 0 1.230287 -1.373755 -1.094181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088956 0.000000 3 H 1.764473 1.089301 0.000000 4 H 1.769445 1.086617 1.773412 0.000000 5 C 2.135383 1.510574 2.149580 2.149857 0.000000 6 H 2.512439 2.149919 3.054236 2.458049 1.089848 7 C 2.742069 2.536969 2.800378 3.484538 1.551125 8 H 2.534257 2.526722 2.477244 3.601104 2.181236 9 C 3.413872 3.547519 4.056042 4.404248 2.529708 10 H 3.767789 3.856603 4.568843 4.510939 2.703089 11 C 4.420459 4.733272 5.078407 5.680602 3.906427 12 H 5.320065 5.481396 5.748579 6.427583 4.476055 13 H 4.297802 4.691668 4.846841 5.720356 4.143791 14 H 4.868025 5.337702 5.810868 6.211786 4.587257 15 O 3.298186 2.346475 2.595711 2.611701 1.423235 16 O 4.404888 3.591669 3.979647 3.802686 2.303232 17 H 4.629517 3.903215 4.167615 4.343448 2.511320 18 O 4.053358 3.606036 3.608203 4.462911 2.471347 19 O 4.297069 3.692291 3.280532 4.516317 2.994045 20 H 4.129956 3.325406 2.931270 3.973401 2.659802 6 7 8 9 10 6 H 0.000000 7 C 2.176095 0.000000 8 H 2.971383 1.092622 0.000000 9 C 2.534106 1.475542 2.121725 0.000000 10 H 2.263982 2.204294 3.048129 1.081780 0.000000 11 C 3.999333 2.575534 2.751676 1.478372 2.218871 12 H 4.600232 3.070107 3.354246 2.130588 2.722867 13 H 4.458707 2.730872 2.459186 2.133950 3.083048 14 H 4.471891 3.451440 3.639039 2.132936 2.488329 15 O 2.029581 2.458023 3.098966 3.585874 3.683570 16 O 2.377075 2.975332 3.899139 3.684809 3.498373 17 H 2.750014 2.630290 3.560966 3.301096 3.273223 18 O 3.124562 1.447046 2.028454 2.341122 2.966479 19 O 3.927488 2.325401 2.361137 3.574765 4.286002 20 H 3.603033 2.538677 2.742595 3.898673 4.439381 11 12 13 14 15 11 C 0.000000 12 H 1.095366 0.000000 13 H 1.089774 1.754062 0.000000 14 H 1.088958 1.756648 1.773219 0.000000 15 O 4.927557 5.262343 5.187913 5.716499 0.000000 16 O 5.010235 5.129874 5.519301 5.742131 1.425054 17 H 4.461539 4.426600 4.964575 5.278224 1.860581 18 O 3.094656 3.079567 3.286639 4.115528 2.595863 19 O 4.217685 4.231952 4.098306 5.279919 2.747975 20 H 4.802816 4.902360 4.782138 5.815123 2.028678 16 17 18 19 20 16 O 0.000000 17 H 0.969194 0.000000 18 O 2.731195 1.997122 0.000000 19 O 3.284805 2.699101 1.428617 0.000000 20 H 2.704675 2.346837 1.862871 0.968172 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.386118 2.658429 -0.972370 2 6 0 1.183469 1.931293 -0.826329 3 1 0 1.394749 1.460766 -1.785778 4 1 0 2.072878 2.450566 -0.479858 5 6 0 0.741460 0.898369 0.183389 6 1 0 0.609963 1.355340 1.164029 7 6 0 -0.571857 0.193816 -0.246486 8 1 0 -0.808034 0.444885 -1.283312 9 6 0 -1.715844 0.500382 0.633592 10 1 0 -1.514401 0.754442 1.665639 11 6 0 -3.105716 0.221271 0.214145 12 1 0 -3.387045 -0.809244 0.456467 13 1 0 -3.228519 0.336049 -0.862588 14 1 0 -3.813948 0.873854 0.722449 15 8 0 1.814756 -0.029293 0.297736 16 8 0 1.634026 -0.762346 1.506350 17 1 0 0.933955 -1.374633 1.233692 18 8 0 -0.417053 -1.244846 -0.231377 19 8 0 0.335430 -1.618298 -1.386908 20 1 0 1.227933 -1.382973 -1.094645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9762426 1.1886225 1.0420874 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.1976251767 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.1860138903 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009167 -0.004673 0.001579 Ang= 1.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.020064 0.009627 -0.003827 Ang= -2.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836962388 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0056 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000371686 0.000657917 -0.000318945 2 6 -0.000109687 0.000936838 -0.000196213 3 1 0.000212235 -0.000185351 -0.000779062 4 1 0.000689712 0.000632242 -0.000019365 5 6 0.002001978 0.000205402 -0.001148195 6 1 -0.000110362 0.000520695 0.000801705 7 6 -0.000728812 -0.002652094 0.001244737 8 1 -0.000371355 0.000592223 -0.000820865 9 6 -0.000743669 0.001318788 0.000862593 10 1 0.000105188 0.000399452 0.000696267 11 6 -0.000311266 0.000111038 0.000141423 12 1 -0.000464073 -0.000897672 0.000054919 13 1 -0.000253814 0.000050524 -0.000794467 14 1 -0.000821028 0.000295016 0.000299982 15 8 -0.000495327 0.000219347 0.001756017 16 8 0.001009061 -0.000432473 -0.001354045 17 1 -0.001056044 -0.001597211 0.002030972 18 8 0.000268300 0.001004075 -0.002130982 19 8 -0.000539028 -0.001063352 0.001615948 20 1 0.002089676 -0.000115404 -0.001942425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652094 RMS 0.000984398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004594223 RMS 0.001160712 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00442 0.00527 0.00804 0.00893 Eigenvalues --- 0.00932 0.00974 0.01138 0.01729 0.04308 Eigenvalues --- 0.04758 0.04882 0.05224 0.05635 0.05804 Eigenvalues --- 0.07159 0.07346 0.07619 0.08573 0.13623 Eigenvalues --- 0.15710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.17032 0.18698 Eigenvalues --- 0.19654 0.21297 0.22103 0.25002 0.26375 Eigenvalues --- 0.30088 0.31492 0.33322 0.33496 0.33860 Eigenvalues --- 0.33976 0.34027 0.34077 0.34115 0.34143 Eigenvalues --- 0.34330 0.34929 0.35644 0.36861 0.37459 Eigenvalues --- 0.38245 0.41438 0.50909 0.51563 RFO step: Lambda=-1.12719523D-03 EMin= 2.11790181D-03 Quartic linear search produced a step of -0.01584. Iteration 1 RMS(Cart)= 0.11121869 RMS(Int)= 0.00267797 Iteration 2 RMS(Cart)= 0.00450660 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00001379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 0.00075 0.00004 -0.00151 -0.00147 2.05636 R2 2.05848 0.00081 0.00003 -0.00093 -0.00089 2.05759 R3 2.05341 0.00086 0.00004 -0.00120 -0.00116 2.05225 R4 2.85457 0.00241 0.00006 0.00173 0.00178 2.85635 R5 2.05951 0.00095 0.00003 -0.00012 -0.00009 2.05942 R6 2.93120 0.00214 0.00002 0.00461 0.00463 2.93583 R7 2.68952 0.00096 0.00007 -0.00495 -0.00488 2.68464 R8 2.06476 0.00099 0.00002 0.00033 0.00035 2.06511 R9 2.78837 0.00295 0.00004 0.00387 0.00391 2.79228 R10 2.73452 0.00035 0.00009 -0.00806 -0.00796 2.72656 R11 2.04427 0.00078 0.00003 -0.00106 -0.00103 2.04324 R12 2.79372 0.00190 0.00005 0.00000 0.00005 2.79377 R13 2.06994 0.00098 0.00004 -0.00107 -0.00103 2.06891 R14 2.05937 0.00082 0.00004 -0.00125 -0.00121 2.05816 R15 2.05783 0.00085 0.00004 -0.00147 -0.00143 2.05640 R16 2.69296 0.00162 0.00016 -0.01102 -0.01086 2.68211 R17 1.83151 0.00119 0.00007 -0.00425 -0.00419 1.82732 R18 2.69970 0.00139 0.00018 -0.01309 -0.01291 2.68678 R19 1.82958 0.00131 0.00006 -0.00392 -0.00385 1.82573 A1 1.88844 -0.00026 0.00000 -0.00139 -0.00139 1.88704 A2 1.89968 -0.00036 -0.00001 -0.00108 -0.00109 1.89859 A3 1.90921 0.00035 0.00000 0.00189 0.00189 1.91110 A4 1.90552 -0.00028 -0.00001 -0.00058 -0.00059 1.90493 A5 1.92852 0.00010 0.00003 -0.00217 -0.00214 1.92638 A6 1.93173 0.00043 -0.00001 0.00323 0.00322 1.93494 A7 1.92841 -0.00031 0.00002 -0.00249 -0.00247 1.92594 A8 1.95314 -0.00009 0.00007 -0.00399 -0.00396 1.94918 A9 1.85328 0.00127 -0.00002 0.01014 0.01012 1.86339 A10 1.91523 0.00036 0.00003 -0.00211 -0.00210 1.91313 A11 1.86711 -0.00033 0.00002 -0.00652 -0.00648 1.86063 A12 1.94412 -0.00090 -0.00012 0.00518 0.00505 1.94917 A13 1.91945 0.00039 0.00004 -0.00376 -0.00374 1.91571 A14 1.97879 -0.00010 0.00005 -0.00220 -0.00222 1.97657 A15 1.93705 -0.00105 -0.00013 0.00613 0.00598 1.94302 A16 1.92907 -0.00044 0.00004 -0.00635 -0.00631 1.92276 A17 1.83536 -0.00027 0.00002 -0.00550 -0.00545 1.82991 A18 1.85800 0.00145 -0.00002 0.01190 0.01186 1.86986 A19 2.06400 -0.00004 -0.00001 0.00038 0.00037 2.06437 A20 2.11816 0.00016 0.00003 -0.00193 -0.00191 2.11625 A21 2.08298 -0.00012 -0.00002 0.00083 0.00081 2.08379 A22 1.93511 0.00024 0.00002 -0.00039 -0.00037 1.93474 A23 1.94592 0.00009 0.00001 -0.00071 -0.00070 1.94521 A24 1.94536 0.00040 -0.00001 0.00298 0.00298 1.94833 A25 1.86369 -0.00024 -0.00001 -0.00114 -0.00114 1.86255 A26 1.86867 -0.00032 -0.00001 -0.00076 -0.00077 1.86790 A27 1.90159 -0.00023 -0.00001 -0.00016 -0.00017 1.90141 A28 1.88366 0.00331 -0.00011 0.01933 0.01922 1.90288 A29 1.74973 0.00459 -0.00010 0.03307 0.03297 1.78270 A30 1.88367 0.00344 -0.00010 0.01874 0.01864 1.90232 A31 1.74960 0.00459 -0.00010 0.03299 0.03289 1.78249 D1 -1.14637 -0.00004 0.00000 -0.00262 -0.00263 -1.14900 D2 0.99343 0.00014 0.00010 -0.00992 -0.00982 0.98361 D3 3.11815 -0.00020 -0.00002 0.00070 0.00067 3.11883 D4 3.05961 0.00000 -0.00001 -0.00077 -0.00078 3.05883 D5 -1.08378 0.00017 0.00008 -0.00806 -0.00798 -1.09176 D6 1.04095 -0.00017 -0.00004 0.00256 0.00252 1.04347 D7 0.94669 0.00000 -0.00001 -0.00074 -0.00075 0.94594 D8 3.08649 0.00018 0.00009 -0.00803 -0.00794 3.07854 D9 -1.07197 -0.00016 -0.00004 0.00259 0.00255 -1.06942 D10 0.19388 0.00010 0.00017 -0.10930 -0.10913 0.08474 D11 -1.97564 0.00045 0.00005 -0.09645 -0.09641 -2.07205 D12 2.21739 -0.00060 0.00014 -0.11467 -0.11454 2.10285 D13 2.34117 -0.00010 0.00026 -0.11675 -0.11648 2.22469 D14 0.17164 0.00025 0.00014 -0.10389 -0.10375 0.06789 D15 -1.91850 -0.00080 0.00023 -0.12211 -0.12188 -2.04039 D16 -1.87776 -0.00083 0.00023 -0.12297 -0.12273 -2.00050 D17 2.23590 -0.00048 0.00011 -0.11012 -0.11001 2.12589 D18 0.14575 -0.00154 0.00020 -0.12834 -0.12814 0.01761 D19 2.83082 -0.00058 0.00017 -0.05060 -0.05046 2.78036 D20 0.77106 -0.00070 0.00014 -0.04959 -0.04944 0.72162 D21 -1.32189 -0.00041 0.00017 -0.04591 -0.04572 -1.36761 D22 -0.48153 0.00025 0.00004 0.00354 0.00358 -0.47795 D23 2.86441 0.00028 0.00002 0.00746 0.00748 2.87190 D24 -2.64582 0.00015 -0.00008 0.01504 0.01495 -2.63087 D25 0.70013 0.00018 -0.00010 0.01897 0.01885 0.71898 D26 1.65316 -0.00011 -0.00011 0.01817 0.01808 1.67124 D27 -1.28408 -0.00008 -0.00013 0.02210 0.02198 -1.26210 D28 -1.32832 -0.00047 0.00017 -0.06531 -0.06509 -1.39342 D29 0.74655 -0.00071 0.00016 -0.06981 -0.06965 0.67689 D30 2.79403 -0.00067 0.00020 -0.07419 -0.07404 2.71999 D31 1.50830 -0.00010 0.00005 -0.00983 -0.00978 1.49852 D32 -0.56572 -0.00002 0.00003 -0.00768 -0.00765 -0.57337 D33 -2.69496 -0.00007 0.00004 -0.00908 -0.00904 -2.70400 D34 -1.42677 -0.00008 0.00002 -0.00581 -0.00578 -1.43255 D35 2.78240 0.00000 0.00001 -0.00366 -0.00365 2.77875 D36 0.65316 -0.00005 0.00002 -0.00506 -0.00504 0.64812 D37 1.34421 -0.00052 -0.00117 -0.01888 -0.02005 1.32416 D38 1.36140 -0.00066 -0.00139 -0.04173 -0.04313 1.31827 Item Value Threshold Converged? Maximum Force 0.004594 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.500186 0.001800 NO RMS Displacement 0.111256 0.001200 NO Predicted change in Energy=-6.473088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.442154 2.619548 -1.054684 2 6 0 1.225623 1.894595 -0.843144 3 1 0 1.468419 1.378121 -1.770425 4 1 0 2.105460 2.423853 -0.489349 5 6 0 0.735759 0.910700 0.194481 6 1 0 0.572577 1.414354 1.147039 7 6 0 -0.574683 0.207558 -0.254887 8 1 0 -0.825839 0.510749 -1.274313 9 6 0 -1.714733 0.465982 0.648906 10 1 0 -1.506176 0.683275 1.687348 11 6 0 -3.104000 0.179409 0.232399 12 1 0 -3.362966 -0.865486 0.431802 13 1 0 -3.239968 0.337336 -0.836611 14 1 0 -3.820109 0.794082 0.774195 15 8 0 1.786826 -0.022011 0.403192 16 8 0 1.600439 -0.655730 1.659416 17 1 0 0.882760 -1.275510 1.470058 18 8 0 -0.404541 -1.223436 -0.326098 19 8 0 0.251539 -1.551411 -1.544072 20 1 0 1.164077 -1.293755 -1.358868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088177 0.000000 3 H 1.762569 1.088828 0.000000 4 H 1.767623 1.086002 1.772155 0.000000 5 C 2.137003 1.511517 2.148519 2.152519 0.000000 6 H 2.513382 2.148937 3.052122 2.458981 1.089799 7 C 2.737030 2.536384 2.800240 3.485700 1.553576 8 H 2.470441 2.511858 2.502416 3.587290 2.180804 9 C 3.491737 3.593444 4.100929 4.441031 2.531637 10 H 3.881222 3.915790 4.613808 4.561967 2.703081 11 C 4.492891 4.779570 5.133735 5.718122 3.908960 12 H 5.369734 5.504424 5.764188 6.447632 4.473332 13 H 4.337519 4.729334 4.911635 5.748717 4.147083 14 H 4.984376 5.411684 5.897858 6.274159 4.594083 15 O 3.303238 2.354077 2.605065 2.623053 1.420652 16 O 4.408561 3.592694 3.989710 3.788940 2.312446 17 H 4.662610 3.939293 4.229124 4.361142 2.535393 18 O 4.002032 3.556246 3.515986 4.430516 2.475040 19 O 4.203895 3.648985 3.180281 4.511340 3.052708 20 H 3.990945 3.230377 2.720464 3.932287 2.730563 6 7 8 9 10 6 H 0.000000 7 C 2.176685 0.000000 8 H 2.938539 1.092810 0.000000 9 C 2.525734 1.477612 2.119176 0.000000 10 H 2.268838 2.205960 3.043691 1.081237 0.000000 11 C 3.984830 2.575982 2.751360 1.478399 2.218963 12 H 4.604100 3.065532 3.352889 2.129933 2.724467 13 H 4.430613 2.731115 2.459608 2.132991 3.081570 14 H 4.451903 3.454824 3.638998 2.134468 2.490062 15 O 2.022585 2.462214 3.150219 3.543929 3.604212 16 O 2.367335 3.023405 3.981741 3.642765 3.383012 17 H 2.726888 2.701678 3.693454 3.233273 3.096945 18 O 3.175347 1.442831 2.020891 2.349760 2.983808 19 O 4.017574 2.332083 2.342225 3.570049 4.304120 20 H 3.736749 2.548726 2.687593 3.926243 4.507586 11 12 13 14 15 11 C 0.000000 12 H 1.094820 0.000000 13 H 1.089133 1.752365 0.000000 14 H 1.088200 1.755101 1.771969 0.000000 15 O 4.897951 5.218489 5.189884 5.678149 0.000000 16 O 4.986540 5.117267 5.535871 5.680485 1.419309 17 H 4.420728 4.390021 4.991881 5.185018 1.877978 18 O 3.093052 3.074869 3.276626 4.116689 2.603339 19 O 4.172676 4.176029 4.032181 5.239658 2.913419 20 H 4.787361 4.887129 4.725338 5.809572 2.260532 16 17 18 19 20 16 O 0.000000 17 H 0.966978 0.000000 18 O 2.878281 2.210437 0.000000 19 O 3.589444 3.091851 1.421784 0.000000 20 H 3.115690 2.842938 1.879394 0.966133 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.559793 2.430453 -1.374043 2 6 0 1.310485 1.696330 -1.088291 3 1 0 1.506126 1.059280 -1.949359 4 1 0 2.223504 2.217609 -0.816143 5 6 0 0.795391 0.872493 0.069576 6 1 0 0.679171 1.495716 0.956001 7 6 0 -0.558454 0.189889 -0.269177 8 1 0 -0.816987 0.380106 -1.313788 9 6 0 -1.663462 0.615427 0.614686 10 1 0 -1.420932 0.945677 1.615279 11 6 0 -3.074381 0.353864 0.258938 12 1 0 -3.380866 -0.644121 0.588670 13 1 0 -3.226302 0.388031 -0.819006 14 1 0 -3.746377 1.066407 0.733156 15 8 0 1.802794 -0.081964 0.373551 16 8 0 1.613204 -0.548145 1.700642 17 1 0 0.861262 -1.147747 1.600101 18 8 0 -0.461938 -1.246137 -0.167805 19 8 0 0.149267 -1.753263 -1.347094 20 1 0 1.077518 -1.523351 -1.209606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9078740 1.1495498 1.0640288 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 510.2742586535 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 = 510.2625646243 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 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998101 0.056708 -0.004828 0.023580 Ang= 7.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835068602 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0056 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000818900 0.000623980 -0.000272471 2 6 0.001306787 -0.000394230 0.000253729 3 1 0.000402084 -0.000041806 -0.001471747 4 1 0.001168643 0.000602381 0.000181770 5 6 0.001145288 0.000090167 0.001842908 6 1 -0.000962987 0.001456915 0.000442858 7 6 -0.001134983 -0.001724283 -0.000554027 8 1 -0.000689480 0.001484149 -0.000693674 9 6 -0.000050477 -0.000544844 0.000341833 10 1 0.000159521 0.000682716 0.001129714 11 6 -0.000044916 -0.000187025 0.000255202 12 1 -0.000502944 -0.001289243 0.000037903 13 1 -0.000296946 0.000169447 -0.001262019 14 1 -0.000924631 0.000688963 0.000628077 15 8 0.001132343 -0.000191987 -0.003846364 16 8 -0.002127933 0.001120253 0.000357191 17 1 0.000376122 -0.002585398 -0.002924741 18 8 -0.000739069 0.000006498 0.003422408 19 8 0.000553104 0.001929280 -0.000913731 20 1 0.002049372 -0.001895934 0.003045181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846364 RMS 0.001304305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005996874 RMS 0.002190347 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.89D-03 DEPred=-6.47D-04 R=-2.93D+00 Trust test=-2.93D+00 RLast= 3.83D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85149. Iteration 1 RMS(Cart)= 0.09438557 RMS(Int)= 0.00192383 Iteration 2 RMS(Cart)= 0.00327834 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00106 0.00125 0.00000 0.00125 2.05761 R2 2.05759 0.00136 0.00076 0.00000 0.00076 2.05835 R3 2.05225 0.00130 0.00099 0.00000 0.00099 2.05324 R4 2.85635 0.00208 -0.00152 0.00000 -0.00152 2.85484 R5 2.05942 0.00120 0.00008 0.00000 0.00008 2.05950 R6 2.93583 0.00010 -0.00394 0.00000 -0.00394 2.93189 R7 2.68464 -0.00031 0.00416 0.00000 0.00416 2.68880 R8 2.06511 0.00122 -0.00030 0.00000 -0.00030 2.06481 R9 2.79228 0.00189 -0.00333 0.00000 -0.00333 2.78895 R10 2.72656 -0.00009 0.00678 0.00000 0.00678 2.73334 R11 2.04324 0.00125 0.00087 0.00000 0.00087 2.04412 R12 2.79377 0.00188 -0.00004 0.00000 -0.00004 2.79373 R13 2.06891 0.00136 0.00088 0.00000 0.00088 2.06979 R14 2.05816 0.00130 0.00103 0.00000 0.00103 2.05919 R15 2.05640 0.00131 0.00122 0.00000 0.00122 2.05762 R16 2.68211 -0.00139 0.00924 0.00000 0.00924 2.69135 R17 1.82732 0.00195 0.00356 0.00000 0.00356 1.83089 R18 2.68678 -0.00063 0.01100 0.00000 0.01100 2.69778 R19 1.82573 0.00201 0.00328 0.00000 0.00328 1.82901 A1 1.88704 -0.00039 0.00119 0.00000 0.00119 1.88823 A2 1.89859 0.00001 0.00093 0.00000 0.00093 1.89952 A3 1.91110 -0.00024 -0.00161 0.00000 -0.00161 1.90949 A4 1.90493 -0.00050 0.00050 0.00000 0.00050 1.90543 A5 1.92638 0.00094 0.00182 0.00000 0.00182 1.92820 A6 1.93494 0.00015 -0.00274 0.00000 -0.00274 1.93221 A7 1.92594 -0.00131 0.00211 0.00000 0.00211 1.92805 A8 1.94918 0.00545 0.00337 0.00000 0.00338 1.95255 A9 1.86339 -0.00245 -0.00861 0.00000 -0.00861 1.85478 A10 1.91313 -0.00181 0.00179 0.00000 0.00179 1.91492 A11 1.86063 0.00358 0.00552 0.00000 0.00552 1.86614 A12 1.94917 -0.00357 -0.00430 0.00000 -0.00430 1.94487 A13 1.91571 -0.00152 0.00318 0.00000 0.00318 1.91889 A14 1.97657 0.00457 0.00189 0.00000 0.00190 1.97847 A15 1.94302 -0.00383 -0.00509 0.00000 -0.00508 1.93794 A16 1.92276 -0.00108 0.00538 0.00000 0.00538 1.92813 A17 1.82991 0.00358 0.00464 0.00000 0.00463 1.83455 A18 1.86986 -0.00184 -0.01010 0.00000 -0.01010 1.85977 A19 2.06437 0.00002 -0.00032 0.00000 -0.00032 2.06405 A20 2.11625 0.00013 0.00162 0.00000 0.00162 2.11788 A21 2.08379 -0.00015 -0.00069 0.00000 -0.00069 2.08310 A22 1.93474 0.00031 0.00032 0.00000 0.00032 1.93506 A23 1.94521 0.00010 0.00060 0.00000 0.00060 1.94581 A24 1.94833 0.00003 -0.00253 0.00000 -0.00253 1.94580 A25 1.86255 -0.00023 0.00097 0.00000 0.00097 1.86352 A26 1.86790 -0.00013 0.00065 0.00000 0.00065 1.86856 A27 1.90141 -0.00011 0.00015 0.00000 0.00015 1.90156 A28 1.90288 -0.00056 -0.01636 0.00000 -0.01636 1.88652 A29 1.78270 -0.00354 -0.02807 0.00000 -0.02807 1.75463 A30 1.90232 0.00149 -0.01588 0.00000 -0.01588 1.88644 A31 1.78249 -0.00308 -0.02801 0.00000 -0.02801 1.75448 D1 -1.14900 0.00059 0.00224 0.00000 0.00224 -1.14676 D2 0.98361 0.00111 0.00836 0.00000 0.00836 0.99197 D3 3.11883 -0.00161 -0.00057 0.00000 -0.00057 3.11825 D4 3.05883 0.00064 0.00067 0.00000 0.00067 3.05949 D5 -1.09176 0.00116 0.00679 0.00000 0.00679 -1.08496 D6 1.04347 -0.00156 -0.00214 0.00000 -0.00214 1.04132 D7 0.94594 0.00054 0.00064 0.00000 0.00064 0.94657 D8 3.07854 0.00106 0.00676 0.00000 0.00676 3.08530 D9 -1.06942 -0.00166 -0.00217 0.00000 -0.00217 -1.07159 D10 0.08474 0.00057 0.09293 0.00000 0.09293 0.17767 D11 -2.07205 -0.00015 0.08209 0.00000 0.08209 -1.98996 D12 2.10285 0.00179 0.09753 0.00000 0.09753 2.20038 D13 2.22469 0.00133 0.09918 0.00000 0.09918 2.32387 D14 0.06789 0.00061 0.08835 0.00000 0.08835 0.15624 D15 -2.04039 0.00255 0.10378 0.00000 0.10378 -1.93660 D16 -2.00050 0.00241 0.10451 0.00000 0.10451 -1.89599 D17 2.12589 0.00169 0.09367 0.00000 0.09367 2.21956 D18 0.01761 0.00363 0.10911 0.00000 0.10911 0.12672 D19 2.78036 0.00305 0.04297 0.00000 0.04297 2.82333 D20 0.72162 0.00400 0.04210 0.00000 0.04210 0.76372 D21 -1.36761 0.00600 0.03893 0.00000 0.03892 -1.32868 D22 -0.47795 0.00143 -0.00305 0.00000 -0.00305 -0.48100 D23 2.87190 0.00141 -0.00637 0.00000 -0.00637 2.86553 D24 -2.63087 0.00092 -0.01273 0.00000 -0.01273 -2.64359 D25 0.71898 0.00090 -0.01605 0.00000 -0.01605 0.70293 D26 1.67124 -0.00176 -0.01539 0.00000 -0.01540 1.65584 D27 -1.26210 -0.00178 -0.01872 0.00000 -0.01872 -1.28082 D28 -1.39342 0.00566 0.05543 0.00000 0.05542 -1.33799 D29 0.67689 0.00399 0.05931 0.00000 0.05931 0.73620 D30 2.71999 0.00364 0.06304 0.00000 0.06305 2.78304 D31 1.49852 -0.00006 0.00833 0.00000 0.00833 1.50685 D32 -0.57337 -0.00004 0.00651 0.00000 0.00651 -0.56686 D33 -2.70400 0.00001 0.00770 0.00000 0.00770 -2.69630 D34 -1.43255 -0.00010 0.00493 0.00000 0.00493 -1.42762 D35 2.77875 -0.00008 0.00311 0.00000 0.00311 2.78185 D36 0.64812 -0.00004 0.00429 0.00000 0.00429 0.65241 D37 1.32416 0.00500 0.01707 0.00000 0.01707 1.34123 D38 1.31827 0.00569 0.03672 0.00000 0.03672 1.35500 Item Value Threshold Converged? Maximum Force 0.005997 0.000450 NO RMS Force 0.002190 0.000300 NO Maximum Displacement 0.424943 0.001800 NO RMS Displacement 0.094734 0.001200 NO Predicted change in Energy=-3.415198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.385318 2.658676 -0.983127 2 6 0 1.182531 1.933722 -0.826715 3 1 0 1.401121 1.457446 -1.781599 4 1 0 2.068663 2.456652 -0.477642 5 6 0 0.734922 0.906161 0.186212 6 1 0 0.596107 1.369179 1.162991 7 6 0 -0.575557 0.198574 -0.248626 8 1 0 -0.813299 0.457440 -1.283204 9 6 0 -1.720909 0.494522 0.633823 10 1 0 -1.520400 0.743046 1.667314 11 6 0 -3.109435 0.210912 0.212924 12 1 0 -3.385013 -0.822751 0.447971 13 1 0 -3.233119 0.332443 -0.862870 14 1 0 -3.821245 0.855796 0.725795 15 8 0 1.807525 -0.019757 0.315463 16 8 0 1.626391 -0.739457 1.531016 17 1 0 0.925801 -1.355442 1.269417 18 8 0 -0.414627 -1.238865 -0.247024 19 8 0 0.326173 -1.603164 -1.411734 20 1 0 1.221670 -1.362915 -1.133998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088840 0.000000 3 H 1.764190 1.089231 0.000000 4 H 1.769175 1.086525 1.773225 0.000000 5 C 2.135624 1.510714 2.149422 2.150253 0.000000 6 H 2.512580 2.149774 3.053923 2.458189 1.089840 7 C 2.741327 2.536887 2.800361 3.484718 1.551489 8 H 2.524315 2.524109 2.480336 3.598816 2.181175 9 C 3.425534 3.554494 4.063073 4.409780 2.530002 10 H 3.785002 3.865711 4.576096 4.518700 2.703100 11 C 4.431183 4.740242 5.086953 5.686205 3.906811 12 H 5.327642 5.485018 5.751292 6.430694 4.475659 13 H 4.303359 4.697165 4.856529 5.724469 4.144282 14 H 4.885280 5.348830 5.824270 6.221094 4.588284 15 O 3.298941 2.347608 2.597106 2.613390 1.422851 16 O 4.405506 3.591906 3.981274 3.800713 2.304619 17 H 4.634568 3.908744 4.176956 4.346309 2.514878 18 O 4.046305 3.598925 3.594712 4.458335 2.471900 19 O 4.283747 3.685805 3.264912 4.515629 3.002868 20 H 4.110406 3.311158 2.899314 3.967025 2.669940 6 7 8 9 10 6 H 0.000000 7 C 2.176183 0.000000 8 H 2.966742 1.092650 0.000000 9 C 2.532511 1.475850 2.121349 0.000000 10 H 2.264064 2.204542 3.047477 1.081699 0.000000 11 C 3.996906 2.575601 2.751620 1.478376 2.218885 12 H 4.600558 3.069429 3.354037 2.130491 2.723105 13 H 4.454425 2.730907 2.459234 2.133808 3.082829 14 H 4.468524 3.451946 3.639025 2.133164 2.488586 15 O 2.028541 2.458647 3.106794 3.579900 3.672119 16 O 2.375557 2.982550 3.912095 3.678598 3.481190 17 H 2.746559 2.640738 3.581464 3.291113 3.247441 18 O 3.132350 1.446420 2.027328 2.342412 2.969073 19 O 3.941687 2.326413 2.358179 3.574232 4.288948 20 H 3.623786 2.540109 2.734420 3.903080 4.449873 11 12 13 14 15 11 C 0.000000 12 H 1.095285 0.000000 13 H 1.089679 1.753810 0.000000 14 H 1.088846 1.756418 1.773033 0.000000 15 O 4.923436 5.255931 5.188507 5.711219 0.000000 16 O 5.006857 5.127777 5.522182 5.733232 1.424201 17 H 4.455645 4.420594 4.969126 5.264936 1.863202 18 O 3.094414 3.078858 3.285144 4.115705 2.596262 19 O 4.211151 4.223796 4.088568 5.274144 2.772145 20 H 4.801000 4.900605 4.774190 5.814851 2.061125 16 17 18 19 20 16 O 0.000000 17 H 0.968865 0.000000 18 O 2.752560 2.027296 0.000000 19 O 3.331116 2.758530 1.427602 0.000000 20 H 2.766731 2.421569 1.865363 0.967869 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.412780 2.636941 -1.015421 2 6 0 1.203238 1.905741 -0.853874 3 1 0 1.412947 1.416247 -1.804054 4 1 0 2.096103 2.423598 -0.514531 5 6 0 0.749487 0.894587 0.172738 6 1 0 0.619505 1.370265 1.144638 7 6 0 -0.569938 0.195437 -0.248481 8 1 0 -0.809399 0.444735 -1.285010 9 6 0 -1.708492 0.513250 0.635162 10 1 0 -1.501109 0.771649 1.664868 11 6 0 -3.101591 0.238984 0.223280 12 1 0 -3.386665 -0.789024 0.471437 13 1 0 -3.228570 0.349322 -0.853336 14 1 0 -3.804641 0.896990 0.731545 15 8 0 1.813160 -0.040677 0.308329 16 8 0 1.629851 -0.744384 1.532886 17 1 0 0.921939 -1.356168 1.281329 18 8 0 -0.423619 -1.243455 -0.230854 19 8 0 0.308522 -1.628746 -1.394284 20 1 0 1.207577 -1.394456 -1.123030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9655057 1.1825307 1.0455591 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7281575320 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7165197388 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004830 -0.000715 0.003494 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998442 -0.051889 0.004200 -0.020076 Ang= -6.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837041881 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0056 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000441649 0.000650402 -0.000304400 2 6 0.000111983 0.000741042 -0.000143001 3 1 0.000230906 -0.000170298 -0.000878847 4 1 0.000759739 0.000633669 0.000010595 5 6 0.001920953 0.000192074 -0.000678246 6 1 -0.000233150 0.000656587 0.000756772 7 6 -0.000801515 -0.002546943 0.000955450 8 1 -0.000418928 0.000720854 -0.000806631 9 6 -0.000641562 0.001032392 0.000790118 10 1 0.000115196 0.000438986 0.000755926 11 6 -0.000274873 0.000067985 0.000158709 12 1 -0.000469377 -0.000954989 0.000054652 13 1 -0.000259661 0.000065883 -0.000864432 14 1 -0.000835620 0.000355273 0.000346768 15 8 -0.000352748 0.000056365 0.000799447 16 8 0.000345236 -0.000229745 -0.001209871 17 1 -0.000688342 -0.001699285 0.001028784 18 8 0.000250173 0.000895830 -0.001209477 19 8 -0.000231036 -0.000434292 0.001351553 20 1 0.001914278 -0.000471790 -0.000913866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546943 RMS 0.000812242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188177 RMS 0.000990836 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00442 0.00528 0.00887 0.00920 Eigenvalues --- 0.00958 0.00975 0.01525 0.04197 0.04388 Eigenvalues --- 0.04671 0.05051 0.05633 0.05799 0.07146 Eigenvalues --- 0.07245 0.07338 0.07542 0.08534 0.11935 Eigenvalues --- 0.15708 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16027 0.17003 0.18626 Eigenvalues --- 0.19667 0.22058 0.24842 0.25613 0.26791 Eigenvalues --- 0.29921 0.31122 0.33322 0.33502 0.33836 Eigenvalues --- 0.33947 0.34026 0.34073 0.34115 0.34144 Eigenvalues --- 0.34321 0.34905 0.35643 0.36897 0.37198 Eigenvalues --- 0.38912 0.41477 0.50898 0.51389 RFO step: Lambda=-5.27764117D-04 EMin= 3.13076650D-03 Quartic linear search produced a step of -0.00627. Iteration 1 RMS(Cart)= 0.02506570 RMS(Int)= 0.00016193 Iteration 2 RMS(Cart)= 0.00026955 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 0.00080 0.00000 0.00097 0.00097 2.05858 R2 2.05835 0.00089 0.00000 0.00150 0.00151 2.05985 R3 2.05324 0.00093 0.00000 0.00144 0.00144 2.05467 R4 2.85484 0.00234 0.00000 0.00683 0.00683 2.86167 R5 2.05950 0.00099 0.00000 0.00218 0.00218 2.06168 R6 2.93189 0.00160 0.00000 0.00545 0.00544 2.93733 R7 2.68880 0.00075 0.00000 -0.00207 -0.00207 2.68673 R8 2.06481 0.00103 0.00000 0.00254 0.00254 2.06735 R9 2.78895 0.00277 0.00000 0.00829 0.00828 2.79723 R10 2.73334 0.00023 0.00001 -0.00479 -0.00479 2.72855 R11 2.04412 0.00084 0.00000 0.00126 0.00126 2.04537 R12 2.79373 0.00191 0.00000 0.00435 0.00435 2.79808 R13 2.06979 0.00103 0.00000 0.00180 0.00180 2.07159 R14 2.05919 0.00089 0.00000 0.00135 0.00135 2.06055 R15 2.05762 0.00092 0.00000 0.00127 0.00127 2.05889 R16 2.69135 0.00087 0.00001 -0.00509 -0.00508 2.68627 R17 1.83089 0.00130 0.00000 -0.00078 -0.00078 1.83011 R18 2.69778 0.00075 0.00001 -0.00638 -0.00636 2.69141 R19 1.82901 0.00139 0.00000 -0.00049 -0.00048 1.82852 A1 1.88823 -0.00026 0.00000 -0.00219 -0.00218 1.88605 A2 1.89952 -0.00031 0.00000 -0.00186 -0.00186 1.89766 A3 1.90949 0.00025 0.00000 0.00196 0.00195 1.91144 A4 1.90543 -0.00031 0.00000 -0.00167 -0.00167 1.90376 A5 1.92820 0.00021 0.00000 -0.00022 -0.00022 1.92798 A6 1.93221 0.00039 0.00000 0.00381 0.00380 1.93601 A7 1.92805 -0.00055 0.00000 -0.00052 -0.00052 1.92753 A8 1.95255 0.00107 0.00000 0.00337 0.00340 1.95595 A9 1.85478 0.00062 -0.00001 0.00877 0.00878 1.86355 A10 1.91492 -0.00005 0.00000 -0.00201 -0.00202 1.91290 A11 1.86614 0.00051 0.00001 0.00124 0.00121 1.86736 A12 1.94487 -0.00162 0.00000 -0.01074 -0.01076 1.93411 A13 1.91889 -0.00002 0.00000 -0.00329 -0.00329 1.91560 A14 1.97847 0.00101 0.00000 0.00410 0.00412 1.98258 A15 1.93794 -0.00184 -0.00001 -0.00945 -0.00948 1.92846 A16 1.92813 -0.00064 0.00001 -0.00429 -0.00428 1.92385 A17 1.83455 0.00060 0.00001 0.00203 0.00201 1.83656 A18 1.85977 0.00085 -0.00001 0.01099 0.01100 1.87076 A19 2.06405 -0.00001 0.00000 0.00018 0.00018 2.06423 A20 2.11788 0.00011 0.00000 -0.00081 -0.00081 2.11707 A21 2.08310 -0.00010 0.00000 0.00001 0.00000 2.08311 A22 1.93506 0.00026 0.00000 0.00094 0.00094 1.93600 A23 1.94581 0.00009 0.00000 -0.00007 -0.00007 1.94574 A24 1.94580 0.00036 0.00000 0.00346 0.00345 1.94925 A25 1.86352 -0.00024 0.00000 -0.00206 -0.00206 1.86146 A26 1.86856 -0.00029 0.00000 -0.00159 -0.00159 1.86697 A27 1.90156 -0.00022 0.00000 -0.00100 -0.00100 1.90056 A28 1.88652 0.00279 -0.00002 0.01552 0.01550 1.90202 A29 1.75463 0.00296 -0.00003 0.03084 0.03081 1.78544 A30 1.88644 0.00319 -0.00002 0.01673 0.01671 1.90315 A31 1.75448 0.00298 -0.00003 0.03101 0.03098 1.78546 D1 -1.14676 0.00010 0.00000 -0.00074 -0.00074 -1.14750 D2 0.99197 0.00039 0.00001 -0.00133 -0.00133 0.99064 D3 3.11825 -0.00057 0.00000 -0.00680 -0.00680 3.11146 D4 3.05949 0.00014 0.00000 0.00087 0.00087 3.06036 D5 -1.08496 0.00043 0.00001 0.00028 0.00028 -1.08468 D6 1.04132 -0.00053 0.00000 -0.00520 -0.00519 1.03613 D7 0.94657 0.00012 0.00000 0.00059 0.00060 0.94717 D8 3.08530 0.00042 0.00001 0.00000 0.00001 3.08531 D9 -1.07159 -0.00054 0.00000 -0.00547 -0.00547 -1.07706 D10 0.17767 0.00029 0.00010 -0.02240 -0.02231 0.15536 D11 -1.98996 0.00041 0.00009 -0.01724 -0.01716 -2.00712 D12 2.20038 -0.00007 0.00011 -0.02747 -0.02735 2.17303 D13 2.32387 0.00029 0.00011 -0.02217 -0.02208 2.30179 D14 0.15624 0.00041 0.00010 -0.01702 -0.01693 0.13930 D15 -1.93660 -0.00007 0.00011 -0.02724 -0.02712 -1.96373 D16 -1.89599 -0.00011 0.00011 -0.02854 -0.02842 -1.92441 D17 2.21956 0.00000 0.00010 -0.02339 -0.02328 2.19629 D18 0.12672 -0.00048 0.00012 -0.03361 -0.03347 0.09326 D19 2.82333 0.00024 0.00005 0.02266 0.02273 2.84606 D20 0.76372 0.00032 0.00005 0.01827 0.01831 0.78203 D21 -1.32868 0.00100 0.00004 0.02613 0.02615 -1.30253 D22 -0.48100 0.00054 0.00000 0.01481 0.01479 -0.46621 D23 2.86553 0.00056 -0.00001 0.01830 0.01827 2.88380 D24 -2.64359 0.00031 -0.00001 0.01941 0.01939 -2.62420 D25 0.70293 0.00033 -0.00002 0.02290 0.02288 0.72580 D26 1.65584 -0.00053 -0.00002 0.01321 0.01321 1.66905 D27 -1.28082 -0.00051 -0.00002 0.01669 0.01670 -1.26412 D28 -1.33799 0.00094 0.00006 0.03065 0.03070 -1.30730 D29 0.73620 0.00031 0.00006 0.02301 0.02306 0.75926 D30 2.78304 0.00025 0.00007 0.02412 0.02422 2.80725 D31 1.50685 -0.00010 0.00001 -0.01090 -0.01089 1.49595 D32 -0.56686 -0.00002 0.00001 -0.00889 -0.00888 -0.57574 D33 -2.69630 -0.00005 0.00001 -0.01001 -0.01000 -2.70630 D34 -1.42762 -0.00009 0.00001 -0.00740 -0.00739 -1.43502 D35 2.78185 -0.00001 0.00000 -0.00538 -0.00538 2.77647 D36 0.65241 -0.00005 0.00000 -0.00650 -0.00650 0.64592 D37 1.34123 0.00063 0.00002 0.02099 0.02101 1.36224 D38 1.35500 0.00063 0.00004 0.00980 0.00984 1.36483 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.071830 0.001800 NO RMS Displacement 0.024980 0.001200 NO Predicted change in Energy=-2.678866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.407979 2.665353 -1.006608 2 6 0 1.197797 1.934324 -0.837858 3 1 0 1.417087 1.448174 -1.788505 4 1 0 2.087232 2.455022 -0.491487 5 6 0 0.735090 0.916181 0.183161 6 1 0 0.594610 1.389162 1.156211 7 6 0 -0.581485 0.212182 -0.249364 8 1 0 -0.823949 0.483105 -1.281174 9 6 0 -1.728763 0.503601 0.639409 10 1 0 -1.525781 0.759960 1.671200 11 6 0 -3.118008 0.200133 0.226717 12 1 0 -3.378083 -0.838630 0.461382 13 1 0 -3.250264 0.320027 -0.848966 14 1 0 -3.838810 0.832929 0.743501 15 8 0 1.788582 -0.027501 0.328116 16 8 0 1.588472 -0.763058 1.527952 17 1 0 0.899647 -1.393453 1.270998 18 8 0 -0.406884 -1.221028 -0.264628 19 8 0 0.358862 -1.583699 -1.409420 20 1 0 1.259288 -1.360562 -1.134250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089354 0.000000 3 H 1.763855 1.090027 0.000000 4 H 1.769033 1.087287 1.773441 0.000000 5 C 2.140596 1.514329 2.153045 2.156727 0.000000 6 H 2.518190 2.153450 3.057990 2.465540 1.090996 7 C 2.751455 2.545180 2.809078 3.494425 1.554369 8 H 2.520960 2.527850 2.492185 3.603753 2.182301 9 C 3.456618 3.576875 4.084526 4.432695 2.539479 10 H 3.813215 3.884891 4.593873 4.539197 2.711126 11 C 4.475599 4.771468 5.117207 5.717942 3.919309 12 H 5.363503 5.505995 5.769325 6.451804 4.480509 13 H 4.348351 4.731948 4.892813 5.759762 4.159776 14 H 4.945289 5.392697 5.866347 6.266925 4.608847 15 O 3.307418 2.357388 2.606857 2.631323 1.421757 16 O 4.423975 3.609093 3.989712 3.831832 2.314426 17 H 4.680077 3.950982 4.207510 4.396302 2.558295 18 O 4.039616 3.586062 3.574033 4.448081 2.464201 19 O 4.268385 3.661554 3.233542 4.487887 2.987852 20 H 4.116917 3.308761 2.888243 3.956933 2.682147 6 7 8 9 10 6 H 0.000000 7 C 2.178101 0.000000 8 H 2.962110 1.093993 0.000000 9 C 2.539560 1.480233 2.123146 0.000000 10 H 2.270939 2.209145 3.047250 1.082365 0.000000 11 C 4.007653 2.580842 2.759803 1.480679 2.221514 12 H 4.607400 3.070884 3.362601 2.133902 2.729501 13 H 4.466189 2.737432 2.469899 2.136334 3.085226 14 H 4.487197 3.461397 3.648434 2.138128 2.493202 15 O 2.029346 2.451153 3.110604 3.570811 3.661826 16 O 2.399584 2.969623 3.906903 3.660325 3.469679 17 H 2.801636 2.661450 3.606360 3.302462 3.268034 18 O 3.136059 1.443887 2.027654 2.353507 2.987252 19 O 3.933947 2.335631 2.384778 3.593424 4.305210 20 H 3.639916 2.577788 2.785780 3.943275 4.485952 11 12 13 14 15 11 C 0.000000 12 H 1.096237 0.000000 13 H 1.090394 1.753806 0.000000 14 H 1.089519 1.756693 1.773528 0.000000 15 O 4.912914 5.231646 5.186162 5.707927 0.000000 16 O 4.977138 5.080350 5.498743 5.711211 1.421511 17 H 4.446525 4.388881 4.965080 5.261939 1.882832 18 O 3.100211 3.082425 3.286504 4.124703 2.568254 19 O 4.236464 4.244972 4.118747 5.300529 2.735851 20 H 4.842387 4.931902 4.820978 5.859006 2.048346 16 17 18 19 20 16 O 0.000000 17 H 0.968454 0.000000 18 O 2.721126 2.023586 0.000000 19 O 3.288395 2.741036 1.424235 0.000000 20 H 2.748216 2.432209 1.884633 0.967613 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.442603 2.662522 -0.979972 2 6 0 1.225537 1.924069 -0.811468 3 1 0 1.448570 1.444486 -1.764577 4 1 0 2.116145 2.434968 -0.453706 5 6 0 0.747195 0.900705 0.197049 6 1 0 0.602693 1.366324 1.173055 7 6 0 -0.571239 0.210514 -0.251764 8 1 0 -0.803583 0.492173 -1.283028 9 6 0 -1.723192 0.502981 0.630595 10 1 0 -1.526346 0.748870 1.666116 11 6 0 -3.111422 0.213677 0.204532 12 1 0 -3.381158 -0.825062 0.428139 13 1 0 -3.234363 0.343856 -0.871060 14 1 0 -3.831441 0.847461 0.721197 15 8 0 1.792368 -0.052190 0.341952 16 8 0 1.577343 -0.796532 1.533764 17 1 0 0.885806 -1.419420 1.266013 18 8 0 -0.407350 -1.223799 -0.278131 19 8 0 0.364556 -1.582397 -1.420065 20 1 0 1.264464 -1.368509 -1.136000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9648473 1.1830019 1.0492869 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8996987852 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.8880831028 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.011882 0.007487 -0.001025 Ang= -1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837050164 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000415645 0.000102655 0.000216532 2 6 0.000747250 -0.001096608 0.000344474 3 1 0.000098519 -0.000104247 -0.000386110 4 1 0.000404843 0.000160752 0.000181639 5 6 -0.001086329 -0.000097564 0.001285281 6 1 -0.000101696 0.000634585 0.000272252 7 6 0.000519823 -0.000194783 -0.001132554 8 1 -0.000425228 0.000553652 -0.000397393 9 6 0.000338870 -0.000947427 -0.000288381 10 1 0.000144572 0.000347149 0.000223396 11 6 0.000207306 -0.000109006 0.000054068 12 1 -0.000087339 -0.000444771 -0.000001750 13 1 -0.000091317 0.000084142 -0.000469010 14 1 -0.000184498 0.000281634 0.000258067 15 8 0.001611173 -0.000641399 -0.000981187 16 8 0.002003297 0.001890496 0.003204192 17 1 -0.001078283 0.000427821 -0.002668068 18 8 -0.000426223 -0.001271905 0.001132515 19 8 -0.002600678 -0.000830189 -0.003464309 20 1 0.000421585 0.001255014 0.002616346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464309 RMS 0.001091292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004825164 RMS 0.001133941 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -8.28D-06 DEPred=-2.68D-04 R= 3.09D-02 Trust test= 3.09D-02 RLast= 1.24D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00443 0.00531 0.00868 0.00910 Eigenvalues --- 0.00944 0.00978 0.01405 0.04168 0.04362 Eigenvalues --- 0.04648 0.05072 0.05610 0.05786 0.06690 Eigenvalues --- 0.07135 0.07332 0.07701 0.08823 0.15668 Eigenvalues --- 0.15804 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16028 0.16509 0.17499 0.19631 Eigenvalues --- 0.20932 0.22152 0.23963 0.25115 0.28495 Eigenvalues --- 0.29888 0.32982 0.33360 0.33509 0.33903 Eigenvalues --- 0.34023 0.34066 0.34094 0.34137 0.34305 Eigenvalues --- 0.34482 0.34843 0.35399 0.36803 0.37290 Eigenvalues --- 0.40180 0.41374 0.50916 0.52281 RFO step: Lambda=-1.12720944D-04 EMin= 2.69678530D-03 Quartic linear search produced a step of -0.48791. Iteration 1 RMS(Cart)= 0.02022754 RMS(Int)= 0.00013822 Iteration 2 RMS(Cart)= 0.00017735 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 0.00034 -0.00047 0.00138 0.00091 2.05949 R2 2.05985 0.00041 -0.00073 0.00170 0.00097 2.06082 R3 2.05467 0.00047 -0.00070 0.00179 0.00109 2.05576 R4 2.86167 -0.00061 -0.00333 0.00300 -0.00034 2.86133 R5 2.06168 0.00053 -0.00107 0.00212 0.00105 2.06273 R6 2.93733 0.00283 -0.00266 0.00727 0.00461 2.94194 R7 2.68673 0.00072 0.00101 0.00052 0.00152 2.68826 R8 2.06735 0.00061 -0.00124 0.00235 0.00112 2.06846 R9 2.79723 -0.00054 -0.00404 0.00365 -0.00039 2.79684 R10 2.72855 0.00052 0.00234 -0.00070 0.00163 2.73018 R11 2.04537 0.00032 -0.00061 0.00145 0.00083 2.04621 R12 2.79808 0.00023 -0.00212 0.00305 0.00093 2.79900 R13 2.07159 0.00044 -0.00088 0.00197 0.00109 2.07268 R14 2.06055 0.00048 -0.00066 0.00177 0.00111 2.06166 R15 2.05889 0.00041 -0.00062 0.00167 0.00105 2.05994 R16 2.68627 -0.00088 0.00248 -0.00215 0.00033 2.68659 R17 1.83011 0.00120 0.00038 0.00148 0.00186 1.83197 R18 2.69141 -0.00060 0.00310 -0.00218 0.00092 2.69234 R19 1.82852 0.00142 0.00024 0.00179 0.00203 1.83055 A1 1.88605 0.00015 0.00107 -0.00069 0.00038 1.88642 A2 1.89766 0.00021 0.00091 -0.00063 0.00028 1.89794 A3 1.91144 -0.00051 -0.00095 -0.00080 -0.00176 1.90968 A4 1.90376 -0.00003 0.00081 -0.00075 0.00006 1.90382 A5 1.92798 0.00023 0.00011 0.00118 0.00129 1.92926 A6 1.93601 -0.00004 -0.00185 0.00162 -0.00023 1.93577 A7 1.92753 0.00040 0.00025 -0.00191 -0.00165 1.92587 A8 1.95595 -0.00057 -0.00166 0.00212 0.00046 1.95641 A9 1.86355 -0.00181 -0.00428 -0.00172 -0.00601 1.85754 A10 1.91290 -0.00030 0.00098 -0.00088 0.00011 1.91301 A11 1.86736 -0.00036 -0.00059 0.00171 0.00112 1.86848 A12 1.93411 0.00264 0.00525 0.00065 0.00591 1.94002 A13 1.91560 -0.00026 0.00161 -0.00154 0.00007 1.91567 A14 1.98258 -0.00085 -0.00201 0.00145 -0.00056 1.98202 A15 1.92846 0.00297 0.00463 0.00122 0.00586 1.93432 A16 1.92385 0.00041 0.00209 -0.00348 -0.00139 1.92246 A17 1.83656 -0.00054 -0.00098 0.00235 0.00137 1.83793 A18 1.87076 -0.00170 -0.00537 0.00011 -0.00526 1.86550 A19 2.06423 -0.00005 -0.00009 -0.00005 -0.00013 2.06410 A20 2.11707 -0.00008 0.00040 -0.00023 0.00016 2.11723 A21 2.08311 0.00014 0.00000 0.00030 0.00030 2.08341 A22 1.93600 0.00006 -0.00046 0.00089 0.00044 1.93643 A23 1.94574 0.00005 0.00003 0.00022 0.00025 1.94599 A24 1.94925 -0.00018 -0.00168 0.00101 -0.00067 1.94858 A25 1.86146 -0.00004 0.00100 -0.00114 -0.00014 1.86132 A26 1.86697 0.00008 0.00078 -0.00055 0.00022 1.86719 A27 1.90056 0.00004 0.00049 -0.00057 -0.00008 1.90047 A28 1.90202 -0.00257 -0.00756 0.00105 -0.00651 1.89550 A29 1.78544 -0.00483 -0.01503 -0.00189 -0.01692 1.76852 A30 1.90315 -0.00237 -0.00815 0.00238 -0.00577 1.89738 A31 1.78546 -0.00468 -0.01511 -0.00133 -0.01644 1.76902 D1 -1.14750 -0.00019 0.00036 0.00160 0.00197 -1.14553 D2 0.99064 -0.00068 0.00065 0.00059 0.00124 0.99188 D3 3.11146 0.00104 0.00332 0.00153 0.00484 3.11630 D4 3.06036 -0.00019 -0.00042 0.00223 0.00181 3.06217 D5 -1.08468 -0.00069 -0.00014 0.00122 0.00108 -1.08360 D6 1.03613 0.00104 0.00253 0.00216 0.00469 1.04082 D7 0.94717 -0.00028 -0.00029 0.00132 0.00103 0.94820 D8 3.08531 -0.00077 0.00000 0.00030 0.00030 3.08561 D9 -1.07706 0.00095 0.00267 0.00124 0.00390 -1.07316 D10 0.15536 -0.00092 0.01089 -0.04060 -0.02970 0.12566 D11 -2.00712 -0.00064 0.00837 -0.03590 -0.02752 -2.03465 D12 2.17303 -0.00001 0.01335 -0.03794 -0.02460 2.14844 D13 2.30179 -0.00101 0.01077 -0.04221 -0.03143 2.27036 D14 0.13930 -0.00073 0.00826 -0.03751 -0.02925 0.11006 D15 -1.96373 -0.00010 0.01323 -0.03955 -0.02632 -1.99004 D16 -1.92441 -0.00004 0.01387 -0.04026 -0.02639 -1.95081 D17 2.19629 0.00024 0.01136 -0.03557 -0.02421 2.17207 D18 0.09326 0.00087 0.01633 -0.03760 -0.02128 0.07197 D19 2.84606 -0.00067 -0.01109 0.01054 -0.00056 2.84550 D20 0.78203 -0.00003 -0.00893 0.01276 0.00384 0.78587 D21 -1.30253 -0.00095 -0.01276 0.01242 -0.00034 -1.30287 D22 -0.46621 -0.00078 -0.00722 0.01203 0.00482 -0.46139 D23 2.88380 -0.00083 -0.00892 0.01184 0.00293 2.88673 D24 -2.62420 -0.00013 -0.00946 0.01567 0.00621 -2.61799 D25 0.72580 -0.00018 -0.01116 0.01548 0.00433 0.73013 D26 1.66905 0.00122 -0.00645 0.01458 0.00812 1.67718 D27 -1.26412 0.00117 -0.00815 0.01440 0.00624 -1.25788 D28 -1.30730 -0.00090 -0.01498 0.01823 0.00325 -1.30405 D29 0.75926 0.00000 -0.01125 0.01838 0.00714 0.76640 D30 2.80725 -0.00058 -0.01182 0.01559 0.00377 2.81102 D31 1.49595 -0.00003 0.00532 -0.00750 -0.00218 1.49378 D32 -0.57574 -0.00005 0.00433 -0.00679 -0.00246 -0.57820 D33 -2.70630 -0.00001 0.00488 -0.00693 -0.00205 -2.70835 D34 -1.43502 -0.00006 0.00361 -0.00764 -0.00403 -1.43905 D35 2.77647 -0.00008 0.00262 -0.00693 -0.00431 2.77217 D36 0.64592 -0.00004 0.00317 -0.00707 -0.00390 0.64201 D37 1.36224 -0.00051 -0.01025 0.00110 -0.00915 1.35310 D38 1.36483 -0.00025 -0.00480 0.01987 0.01507 1.37991 Item Value Threshold Converged? Maximum Force 0.004825 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.055988 0.001800 NO RMS Displacement 0.020232 0.001200 NO Predicted change in Energy=-1.784809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.427562 2.657612 -1.023817 2 6 0 1.212742 1.923777 -0.842932 3 1 0 1.437245 1.428274 -1.788104 4 1 0 2.102573 2.442874 -0.493387 5 6 0 0.735272 0.918391 0.183651 6 1 0 0.588461 1.403641 1.150328 7 6 0 -0.583355 0.215954 -0.253910 8 1 0 -0.831745 0.501822 -1.280893 9 6 0 -1.727277 0.493257 0.643317 10 1 0 -1.519999 0.741003 1.676820 11 6 0 -3.117874 0.188939 0.234058 12 1 0 -3.372758 -0.854375 0.456620 13 1 0 -3.256878 0.322373 -0.839776 14 1 0 -3.838404 0.812590 0.763358 15 8 0 1.789340 -0.023161 0.345231 16 8 0 1.573155 -0.743401 1.551757 17 1 0 0.879460 -1.364229 1.281252 18 8 0 -0.414542 -1.218506 -0.287561 19 8 0 0.351032 -1.561747 -1.439047 20 1 0 1.248607 -1.352866 -1.140579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089834 0.000000 3 H 1.764898 1.090539 0.000000 4 H 1.770065 1.087862 1.774364 0.000000 5 C 2.139521 1.514150 2.154196 2.156835 0.000000 6 H 2.515002 2.152523 3.058663 2.464618 1.091552 7 C 2.752527 2.547464 2.811813 3.497246 1.556810 8 H 2.509855 2.528575 2.502776 3.605284 2.184940 9 C 3.479525 3.591523 4.098812 4.445318 2.540902 10 H 3.841852 3.900767 4.606878 4.552932 2.710585 11 C 4.499634 4.787881 5.135581 5.732579 3.921910 12 H 5.382210 5.516682 5.778010 6.461704 4.482536 13 H 4.366041 4.747843 4.914991 5.774100 4.164121 14 H 4.979615 5.415624 5.892494 6.287483 4.611482 15 O 3.303827 2.352609 2.604180 2.623494 1.422564 16 O 4.417335 3.602538 3.986140 3.822989 2.309830 17 H 4.657548 3.928641 4.186901 4.374857 2.536902 18 O 4.034291 3.581960 3.561767 4.447914 2.471931 19 O 4.240432 3.639612 3.200300 4.472042 2.988624 20 H 4.095324 3.290330 2.861749 3.944078 2.678751 6 7 8 9 10 6 H 0.000000 7 C 2.180743 0.000000 8 H 2.956535 1.094583 0.000000 9 C 2.539390 1.480024 2.122413 0.000000 10 H 2.271979 2.209230 3.046140 1.082807 0.000000 11 C 4.006491 2.581206 2.760319 1.481169 2.222507 12 H 4.612063 3.071030 3.363773 2.135082 2.732551 13 H 4.462767 2.739031 2.471449 2.137392 3.086301 14 H 4.482881 3.462102 3.649046 2.138513 2.492898 15 O 2.031269 2.458827 3.128893 3.566811 3.648122 16 O 2.395946 2.971756 3.918932 3.639703 3.433176 17 H 2.786202 2.644528 3.602076 3.263785 3.216500 18 O 3.154235 1.444751 2.029851 2.349455 2.986721 19 O 3.943953 2.331920 2.383755 3.588683 4.302562 20 H 3.644500 2.569720 2.790594 3.930183 4.470705 11 12 13 14 15 11 C 0.000000 12 H 1.096815 0.000000 13 H 1.090984 1.754653 0.000000 14 H 1.090074 1.757750 1.774407 0.000000 15 O 4.913053 5.229778 5.194993 5.704806 0.000000 16 O 4.960981 5.066922 5.494044 5.685741 1.421684 17 H 4.414478 4.361345 4.944965 5.221589 1.871491 18 O 3.092085 3.072041 3.279958 4.117354 2.585802 19 O 4.230542 4.237988 4.114128 5.295227 2.760367 20 H 4.830418 4.914932 4.816254 5.847380 2.065948 16 17 18 19 20 16 O 0.000000 17 H 0.969439 0.000000 18 O 2.749501 2.038836 0.000000 19 O 3.332894 2.778179 1.424724 0.000000 20 H 2.779470 2.449830 1.873969 0.968688 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.498673 2.632519 -1.030244 2 6 0 1.267085 1.883412 -0.840188 3 1 0 1.488542 1.379268 -1.781501 4 1 0 2.164756 2.385527 -0.485914 5 6 0 0.761036 0.892581 0.186857 6 1 0 0.616874 1.384962 1.150322 7 6 0 -0.568444 0.215642 -0.257993 8 1 0 -0.802965 0.502111 -1.288065 9 6 0 -1.713244 0.520422 0.629144 10 1 0 -1.508832 0.768326 1.663180 11 6 0 -3.106654 0.243124 0.210367 12 1 0 -3.384778 -0.793723 0.435311 13 1 0 -3.234611 0.374728 -0.865065 14 1 0 -3.818170 0.883825 0.731432 15 8 0 1.794120 -0.069837 0.360571 16 8 0 1.553810 -0.780201 1.568387 17 1 0 0.849515 -1.387734 1.295102 18 8 0 -0.429100 -1.222133 -0.284319 19 8 0 0.338034 -1.586124 -1.428371 20 1 0 1.237419 -1.394537 -1.123813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9591179 1.1752215 1.0548628 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.5134959201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.5018477963 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005228 0.000810 0.006320 Ang= 0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837249365 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000055499 0.000055945 0.000057155 2 6 0.000208529 -0.000386353 -0.000099162 3 1 -0.000039843 0.000017659 -0.000052773 4 1 0.000055814 -0.000038763 0.000098890 5 6 -0.000065833 0.000148124 0.000194832 6 1 -0.000131981 0.000226201 -0.000063812 7 6 0.000090598 -0.000337565 -0.000495491 8 1 -0.000065812 0.000344602 -0.000031555 9 6 0.000040007 -0.000495250 0.000228454 10 1 0.000012549 0.000264135 -0.000040448 11 6 0.000104644 -0.000131069 0.000076516 12 1 0.000020512 -0.000071997 -0.000079066 13 1 -0.000011074 0.000047042 -0.000112328 14 1 0.000041239 0.000048437 0.000060537 15 8 0.000365797 0.000315744 -0.000758346 16 8 -0.000086932 0.000018475 0.000930781 17 1 -0.000190158 -0.000378929 -0.000483194 18 8 -0.000418239 0.000259208 0.001065040 19 8 -0.000084743 -0.000134239 -0.000925067 20 1 0.000210427 0.000228592 0.000429037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065040 RMS 0.000314456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731321 RMS 0.000222520 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.99D-04 DEPred=-1.78D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 1.0607D-01 2.6956D-01 Trust test= 1.12D+00 RLast= 8.99D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00443 0.00583 0.00831 0.00906 Eigenvalues --- 0.00976 0.00994 0.01432 0.04230 0.04464 Eigenvalues --- 0.04771 0.05054 0.05606 0.05795 0.07138 Eigenvalues --- 0.07230 0.07331 0.07840 0.09163 0.15673 Eigenvalues --- 0.15786 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16037 0.16435 0.17405 0.19649 Eigenvalues --- 0.20388 0.21993 0.24091 0.25258 0.28615 Eigenvalues --- 0.30127 0.33255 0.33365 0.33587 0.33901 Eigenvalues --- 0.34015 0.34065 0.34104 0.34145 0.34286 Eigenvalues --- 0.34503 0.34914 0.35397 0.37117 0.37749 Eigenvalues --- 0.40399 0.45186 0.50895 0.52743 RFO step: Lambda=-1.58041683D-04 EMin= 1.47137072D-03 Quartic linear search produced a step of 0.14609. Iteration 1 RMS(Cart)= 0.05576066 RMS(Int)= 0.00140849 Iteration 2 RMS(Cart)= 0.00166523 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 0.00007 0.00013 0.00091 0.00104 2.06053 R2 2.06082 0.00003 0.00014 0.00104 0.00118 2.06200 R3 2.05576 0.00006 0.00016 0.00117 0.00133 2.05709 R4 2.86133 -0.00018 -0.00005 0.00078 0.00073 2.86206 R5 2.06273 0.00006 0.00015 0.00153 0.00168 2.06441 R6 2.94194 -0.00001 0.00067 0.00505 0.00572 2.94766 R7 2.68826 0.00006 0.00022 -0.00015 0.00008 2.68833 R8 2.06846 0.00013 0.00016 0.00203 0.00219 2.07065 R9 2.79684 -0.00014 -0.00006 0.00171 0.00165 2.79849 R10 2.73018 -0.00040 0.00024 -0.00293 -0.00270 2.72749 R11 2.04621 0.00002 0.00012 0.00082 0.00094 2.04715 R12 2.79900 -0.00011 0.00014 0.00127 0.00140 2.80041 R13 2.07268 0.00005 0.00016 0.00125 0.00141 2.07409 R14 2.06166 0.00012 0.00016 0.00140 0.00156 2.06322 R15 2.05994 0.00003 0.00015 0.00095 0.00110 2.06104 R16 2.68659 0.00060 0.00005 -0.00106 -0.00101 2.68558 R17 1.83197 0.00051 0.00027 0.00176 0.00204 1.83401 R18 2.69234 0.00044 0.00013 -0.00184 -0.00170 2.69063 R19 1.83055 0.00038 0.00030 0.00166 0.00196 1.83251 A1 1.88642 0.00001 0.00005 -0.00017 -0.00011 1.88631 A2 1.89794 0.00007 0.00004 -0.00025 -0.00021 1.89773 A3 1.90968 -0.00005 -0.00026 -0.00114 -0.00139 1.90829 A4 1.90382 0.00005 0.00001 0.00016 0.00017 1.90400 A5 1.92926 0.00008 0.00019 0.00136 0.00155 1.93082 A6 1.93577 -0.00015 -0.00003 0.00000 -0.00004 1.93573 A7 1.92587 -0.00004 -0.00024 -0.00071 -0.00095 1.92493 A8 1.95641 0.00043 0.00007 0.00325 0.00332 1.95973 A9 1.85754 -0.00029 -0.00088 -0.00321 -0.00409 1.85345 A10 1.91301 -0.00019 0.00002 -0.00186 -0.00185 1.91116 A11 1.86848 0.00021 0.00016 0.00289 0.00305 1.87153 A12 1.94002 -0.00013 0.00086 -0.00038 0.00049 1.94050 A13 1.91567 -0.00006 0.00001 -0.00009 -0.00009 1.91558 A14 1.98202 0.00021 -0.00008 0.00054 0.00045 1.98247 A15 1.93432 -0.00011 0.00086 -0.00062 0.00023 1.93454 A16 1.92246 0.00001 -0.00020 -0.00143 -0.00163 1.92083 A17 1.83793 0.00026 0.00020 0.00554 0.00574 1.84367 A18 1.86550 -0.00031 -0.00077 -0.00363 -0.00440 1.86111 A19 2.06410 0.00008 -0.00002 0.00074 0.00072 2.06481 A20 2.11723 -0.00019 0.00002 -0.00144 -0.00142 2.11581 A21 2.08341 0.00012 0.00004 0.00142 0.00146 2.08487 A22 1.93643 0.00003 0.00006 0.00081 0.00088 1.93731 A23 1.94599 -0.00001 0.00004 -0.00015 -0.00011 1.94588 A24 1.94858 -0.00011 -0.00010 -0.00006 -0.00016 1.94842 A25 1.86132 -0.00002 -0.00002 -0.00096 -0.00098 1.86034 A26 1.86719 0.00007 0.00003 0.00050 0.00054 1.86773 A27 1.90047 0.00004 -0.00001 -0.00017 -0.00018 1.90030 A28 1.89550 -0.00034 -0.00095 -0.00067 -0.00162 1.89389 A29 1.76852 -0.00054 -0.00247 -0.00507 -0.00755 1.76098 A30 1.89738 -0.00073 -0.00084 -0.00198 -0.00282 1.89456 A31 1.76902 -0.00068 -0.00240 -0.00589 -0.00830 1.76072 D1 -1.14553 0.00007 0.00029 0.00944 0.00973 -1.13580 D2 0.99188 0.00009 0.00018 0.00880 0.00899 1.00087 D3 3.11630 -0.00001 0.00071 0.00816 0.00887 3.12517 D4 3.06217 0.00004 0.00026 0.00952 0.00979 3.07196 D5 -1.08360 0.00006 0.00016 0.00889 0.00905 -1.07455 D6 1.04082 -0.00003 0.00068 0.00824 0.00893 1.04974 D7 0.94820 0.00002 0.00015 0.00840 0.00855 0.95674 D8 3.08561 0.00005 0.00004 0.00776 0.00781 3.09342 D9 -1.07316 -0.00005 0.00057 0.00712 0.00769 -1.06547 D10 0.12566 -0.00016 -0.00434 -0.07580 -0.08014 0.04552 D11 -2.03465 -0.00029 -0.00402 -0.07424 -0.07826 -2.11291 D12 2.14844 0.00005 -0.00359 -0.06946 -0.07306 2.07538 D13 2.27036 -0.00005 -0.00459 -0.07580 -0.08039 2.18997 D14 0.11006 -0.00018 -0.00427 -0.07424 -0.07852 0.03154 D15 -1.99004 0.00016 -0.00384 -0.06947 -0.07331 -2.06335 D16 -1.95081 0.00001 -0.00386 -0.07363 -0.07749 -2.02830 D17 2.17207 -0.00012 -0.00354 -0.07208 -0.07562 2.09646 D18 0.07197 0.00022 -0.00311 -0.06730 -0.07041 0.00156 D19 2.84550 0.00025 -0.00008 0.04085 0.04077 2.88627 D20 0.78587 0.00033 0.00056 0.04185 0.04242 0.82828 D21 -1.30287 0.00051 -0.00005 0.04254 0.04249 -1.26038 D22 -0.46139 0.00020 0.00070 0.02556 0.02626 -0.43513 D23 2.88673 0.00017 0.00043 0.02142 0.02185 2.90858 D24 -2.61799 0.00012 0.00091 0.02639 0.02730 -2.59069 D25 0.73013 0.00008 0.00063 0.02225 0.02288 0.75302 D26 1.67718 -0.00003 0.00119 0.02253 0.02372 1.70090 D27 -1.25788 -0.00006 0.00091 0.01839 0.01931 -1.23858 D28 -1.30405 0.00006 0.00047 0.01298 0.01345 -1.29060 D29 0.76640 0.00008 0.00104 0.01577 0.01682 0.78322 D30 2.81102 0.00008 0.00055 0.01512 0.01567 2.82669 D31 1.49378 -0.00004 -0.00032 -0.01077 -0.01108 1.48269 D32 -0.57820 -0.00004 -0.00036 -0.00999 -0.01035 -0.58855 D33 -2.70835 -0.00001 -0.00030 -0.00963 -0.00993 -2.71827 D34 -1.43905 -0.00007 -0.00059 -0.01487 -0.01546 -1.45450 D35 2.77217 -0.00007 -0.00063 -0.01410 -0.01473 2.75744 D36 0.64201 -0.00003 -0.00057 -0.01373 -0.01430 0.62772 D37 1.35310 0.00044 -0.00134 0.08644 0.08511 1.43820 D38 1.37991 -0.00007 0.00220 -0.02492 -0.02271 1.35719 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.181671 0.001800 NO RMS Displacement 0.055490 0.001200 NO Predicted change in Energy=-8.103194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490652 2.640359 -1.086776 2 6 0 1.254736 1.894920 -0.864428 3 1 0 1.487941 1.363125 -1.788250 4 1 0 2.149206 2.405525 -0.512033 5 6 0 0.730403 0.936899 0.184901 6 1 0 0.565551 1.461901 1.128630 7 6 0 -0.591226 0.237945 -0.259903 8 1 0 -0.852397 0.552284 -1.276579 9 6 0 -1.728849 0.483913 0.655721 10 1 0 -1.513157 0.728923 1.688678 11 6 0 -3.118727 0.156458 0.259396 12 1 0 -3.347841 -0.897444 0.462951 13 1 0 -3.276062 0.308715 -0.810235 14 1 0 -3.845577 0.753443 0.811510 15 8 0 1.765215 -0.013766 0.406718 16 8 0 1.477019 -0.723358 1.603834 17 1 0 0.851396 -1.389141 1.276373 18 8 0 -0.417513 -1.193278 -0.327814 19 8 0 0.355760 -1.501418 -1.482963 20 1 0 1.246086 -1.273786 -1.173341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090387 0.000000 3 H 1.765780 1.091164 0.000000 4 H 1.770954 1.088566 1.775556 0.000000 5 C 2.139257 1.514536 2.156121 2.157680 0.000000 6 H 2.510457 2.152849 3.060841 2.467826 1.092441 7 C 2.761480 2.553153 2.815104 3.503133 1.559836 8 H 2.489952 2.532301 2.529121 3.609523 2.188403 9 C 3.551442 3.633672 4.134458 4.482806 2.544560 10 H 3.920711 3.941970 4.636575 4.589883 2.708904 11 C 4.583618 4.838637 5.183656 5.779665 3.928159 12 H 5.445340 5.544632 5.793347 6.486735 4.480424 13 H 4.438600 4.800741 4.976346 5.824008 4.175724 14 H 5.095765 5.488619 5.964636 6.357560 4.622325 15 O 3.301426 2.349357 2.605877 2.616204 1.422604 16 O 4.418924 3.605150 3.982432 3.836488 2.308086 17 H 4.685240 3.940909 4.167982 4.391150 2.572238 18 O 4.012176 3.552652 3.506968 4.424180 2.473508 19 O 4.162869 3.567331 3.095261 4.407194 2.977837 20 H 3.987318 3.183739 2.718438 3.845813 2.645349 6 7 8 9 10 6 H 0.000000 7 C 2.182711 0.000000 8 H 2.936496 1.095741 0.000000 9 C 2.538577 1.480897 2.122882 0.000000 10 H 2.274189 2.210879 3.043116 1.083307 0.000000 11 C 4.004205 2.581583 2.766252 1.481911 2.224504 12 H 4.617822 3.067662 3.369706 2.136924 2.741085 13 H 4.455000 2.741572 2.480112 2.138595 3.086904 14 H 4.478899 3.464747 3.655094 2.139499 2.492030 15 O 2.034194 2.461820 3.163193 3.538103 3.597601 16 O 2.414943 2.945379 3.917936 3.554435 3.325277 17 H 2.869142 2.662463 3.631749 3.248262 3.201140 18 O 3.183963 1.443325 2.033781 2.345189 2.993582 19 O 3.955463 2.327668 2.391637 3.586238 4.304251 20 H 3.639530 2.548610 2.783670 3.909631 4.451451 11 12 13 14 15 11 C 0.000000 12 H 1.097560 0.000000 13 H 1.091809 1.755270 0.000000 14 H 1.090657 1.759166 1.775440 0.000000 15 O 4.889128 5.189161 5.196099 5.677452 0.000000 16 O 4.868518 4.960967 5.429980 5.580210 1.421149 17 H 4.380068 4.305463 4.926718 5.183466 1.866286 18 O 3.076225 3.049532 3.264968 4.103584 2.587487 19 O 4.225686 4.227058 4.113304 5.291525 2.787573 20 H 4.811437 4.891140 4.804787 5.828750 2.086559 16 17 18 19 20 16 O 0.000000 17 H 0.970516 0.000000 18 O 2.746150 2.054728 0.000000 19 O 3.375043 2.805743 1.423823 0.000000 20 H 2.840598 2.483985 1.867876 0.969724 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.650350 2.593343 -1.078413 2 6 0 1.374716 1.813555 -0.841415 3 1 0 1.601035 1.270948 -1.760651 4 1 0 2.284793 2.282536 -0.471556 5 6 0 0.786378 0.881467 0.197281 6 1 0 0.627626 1.414145 1.137748 7 6 0 -0.557222 0.244007 -0.273329 8 1 0 -0.783769 0.569403 -1.294820 9 6 0 -1.699866 0.542860 0.620040 10 1 0 -1.493221 0.778328 1.657058 11 6 0 -3.095413 0.279688 0.196661 12 1 0 -3.376879 -0.762374 0.395466 13 1 0 -3.224710 0.438343 -0.875792 14 1 0 -3.804514 0.909970 0.734668 15 8 0 1.771663 -0.115832 0.438967 16 8 0 1.427765 -0.810566 1.630078 17 1 0 0.778545 -1.446958 1.290343 18 8 0 -0.448517 -1.193756 -0.338189 19 8 0 0.332022 -1.538044 -1.478143 20 1 0 1.225721 -1.351572 -1.151197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515228 1.1676343 1.0770573 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8983762197 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.8866534894 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.004359 0.010134 0.012751 Ang= -1.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837229878 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000336385 -0.000179377 0.000062513 2 6 0.000147693 -0.000159074 -0.000226062 3 1 -0.000181755 0.000298708 0.000249637 4 1 -0.000293583 -0.000256668 -0.000035606 5 6 -0.000666608 -0.000252400 0.000251677 6 1 -0.000177754 -0.000075755 -0.000576428 7 6 -0.000225278 0.000383310 0.000831117 8 1 0.000230098 -0.000140104 0.000454863 9 6 -0.000110025 -0.000228841 0.000511486 10 1 -0.000066969 0.000041292 -0.000489247 11 6 0.000031660 -0.000206771 0.000037788 12 1 0.000145326 0.000404037 -0.000145278 13 1 0.000073808 -0.000002962 0.000308808 14 1 0.000339477 -0.000179610 -0.000168636 15 8 0.000057269 0.000936662 -0.001479559 16 8 -0.000631513 -0.001753815 -0.000278357 17 1 0.000121361 0.001226424 0.001117788 18 8 -0.001190847 0.000718888 0.000305617 19 8 0.002153410 0.000663750 -0.000224293 20 1 -0.000092156 -0.001237694 -0.000507828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153410 RMS 0.000607428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838461 RMS 0.000567651 Search for a local minimum. Step number 9 out of a maximum of 98 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 3 2 5 4 6 7 8 9 DE= 1.95D-05 DEPred=-8.10D-05 R=-2.40D-01 Trust test=-2.40D-01 RLast= 2.68D-01 DXMaxT set to 5.30D-02 ITU= -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00031 0.00443 0.00783 0.00831 0.00907 Eigenvalues --- 0.00975 0.01405 0.03067 0.04216 0.04447 Eigenvalues --- 0.04804 0.05521 0.05601 0.05805 0.06953 Eigenvalues --- 0.07141 0.07322 0.07854 0.08977 0.15704 Eigenvalues --- 0.15946 0.15987 0.16000 0.16000 0.16004 Eigenvalues --- 0.16053 0.16096 0.16596 0.17573 0.19673 Eigenvalues --- 0.20797 0.21866 0.24751 0.26098 0.29006 Eigenvalues --- 0.30392 0.33067 0.33351 0.33574 0.33923 Eigenvalues --- 0.34006 0.34052 0.34094 0.34140 0.34233 Eigenvalues --- 0.34335 0.34927 0.37169 0.37334 0.38335 Eigenvalues --- 0.41065 0.44136 0.51085 0.54109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.20818276D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44836 0.55164 Iteration 1 RMS(Cart)= 0.14711019 RMS(Int)= 0.02680330 Iteration 2 RMS(Cart)= 0.05849067 RMS(Int)= 0.00072694 Iteration 3 RMS(Cart)= 0.00115035 RMS(Int)= 0.00000768 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 -0.00037 -0.00058 0.00286 0.00228 2.06281 R2 2.06200 -0.00040 -0.00065 0.00406 0.00341 2.06541 R3 2.05709 -0.00037 -0.00073 0.00448 0.00375 2.06084 R4 2.86206 -0.00022 -0.00040 0.00551 0.00511 2.86717 R5 2.06441 -0.00051 -0.00093 0.00644 0.00552 2.06993 R6 2.94766 -0.00145 -0.00316 0.02295 0.01979 2.96746 R7 2.68833 -0.00070 -0.00004 -0.00516 -0.00521 2.68313 R8 2.07065 -0.00052 -0.00121 0.00857 0.00736 2.07801 R9 2.79849 -0.00031 -0.00091 0.01039 0.00948 2.80797 R10 2.72749 -0.00002 0.00149 -0.01618 -0.01469 2.71280 R11 2.04715 -0.00047 -0.00052 0.00281 0.00229 2.04944 R12 2.80041 -0.00057 -0.00077 0.00626 0.00549 2.80590 R13 2.07409 -0.00045 -0.00078 0.00479 0.00402 2.07810 R14 2.06322 -0.00031 -0.00086 0.00523 0.00437 2.06759 R15 2.06104 -0.00041 -0.00061 0.00334 0.00273 2.06377 R16 2.68558 0.00108 0.00056 -0.01408 -0.01352 2.67206 R17 1.83401 -0.00129 -0.00112 0.00264 0.00151 1.83552 R18 2.69063 0.00184 0.00094 -0.01625 -0.01531 2.67533 R19 1.83251 -0.00054 -0.00108 0.00388 0.00280 1.83531 A1 1.88631 -0.00012 0.00006 -0.00222 -0.00215 1.88416 A2 1.89773 0.00001 0.00012 -0.00201 -0.00190 1.89583 A3 1.90829 0.00012 0.00077 -0.00415 -0.00338 1.90491 A4 1.90400 0.00004 -0.00010 -0.00035 -0.00046 1.90354 A5 1.93082 0.00016 -0.00086 0.00542 0.00455 1.93537 A6 1.93573 -0.00022 0.00002 0.00306 0.00307 1.93881 A7 1.92493 -0.00021 0.00052 -0.00468 -0.00414 1.92079 A8 1.95973 0.00029 -0.00183 0.01212 0.01029 1.97002 A9 1.85345 0.00012 0.00226 -0.01025 -0.00797 1.84548 A10 1.91116 0.00020 0.00102 -0.00617 -0.00514 1.90602 A11 1.87153 0.00037 -0.00168 0.01442 0.01273 1.88426 A12 1.94050 -0.00079 -0.00027 -0.00534 -0.00559 1.93492 A13 1.91558 -0.00044 0.00005 -0.00751 -0.00746 1.90811 A14 1.98247 0.00065 -0.00025 0.00655 0.00630 1.98877 A15 1.93454 -0.00044 -0.00013 -0.00185 -0.00197 1.93257 A16 1.92083 0.00009 0.00090 -0.00994 -0.00904 1.91179 A17 1.84367 0.00011 -0.00317 0.01971 0.01655 1.86022 A18 1.86111 0.00000 0.00243 -0.00591 -0.00348 1.85763 A19 2.06481 0.00009 -0.00040 0.00273 0.00232 2.06714 A20 2.11581 -0.00026 0.00078 -0.00690 -0.00613 2.10969 A21 2.08487 0.00017 -0.00081 0.00613 0.00531 2.09018 A22 1.93731 0.00000 -0.00048 0.00338 0.00290 1.94021 A23 1.94588 -0.00004 0.00006 -0.00093 -0.00086 1.94502 A24 1.94842 -0.00011 0.00009 0.00211 0.00220 1.95062 A25 1.86034 0.00002 0.00054 -0.00494 -0.00440 1.85594 A26 1.86773 0.00009 -0.00030 0.00119 0.00088 1.86861 A27 1.90030 0.00005 0.00010 -0.00110 -0.00100 1.89930 A28 1.89389 -0.00081 0.00089 0.00196 0.00285 1.89673 A29 1.76098 0.00103 0.00416 -0.00481 -0.00065 1.76033 A30 1.89456 0.00137 0.00156 0.00535 0.00690 1.90147 A31 1.76072 0.00137 0.00458 -0.00506 -0.00048 1.76024 D1 -1.13580 0.00011 -0.00537 0.03807 0.03270 -1.10310 D2 1.00087 0.00042 -0.00496 0.03522 0.03027 1.03114 D3 3.12517 -0.00030 -0.00489 0.02907 0.02417 -3.13385 D4 3.07196 0.00007 -0.00540 0.04009 0.03470 3.10666 D5 -1.07455 0.00039 -0.00499 0.03724 0.03226 -1.04229 D6 1.04974 -0.00033 -0.00492 0.03109 0.02616 1.07591 D7 0.95674 0.00006 -0.00472 0.03482 0.03010 0.98684 D8 3.09342 0.00037 -0.00431 0.03197 0.02767 3.12108 D9 -1.06547 -0.00034 -0.00424 0.02582 0.02157 -1.04391 D10 0.04552 0.00010 0.04421 -0.33394 -0.28973 -0.24421 D11 -2.11291 -0.00015 0.04317 -0.31992 -0.27676 -2.38967 D12 2.07538 -0.00029 0.04030 -0.31548 -0.27519 1.80019 D13 2.18997 0.00018 0.04435 -0.33603 -0.29168 1.89829 D14 0.03154 -0.00007 0.04331 -0.32202 -0.27871 -0.24717 D15 -2.06335 -0.00021 0.04044 -0.31757 -0.27714 -2.34049 D16 -2.02830 0.00028 0.04275 -0.32538 -0.28262 -2.31092 D17 2.09646 0.00003 0.04171 -0.31137 -0.26965 1.82681 D18 0.00156 -0.00011 0.03884 -0.30693 -0.26808 -0.26652 D19 2.88627 -0.00034 -0.02249 0.12423 0.10171 2.98798 D20 0.82828 -0.00034 -0.02340 0.12771 0.10432 0.93260 D21 -1.26038 -0.00036 -0.02344 0.12933 0.10592 -1.15447 D22 -0.43513 0.00008 -0.01449 0.10403 0.08954 -0.34559 D23 2.90858 0.00006 -0.01205 0.09223 0.08018 2.98876 D24 -2.59069 0.00012 -0.01506 0.11672 0.10165 -2.48904 D25 0.75302 0.00010 -0.01262 0.10492 0.09230 0.84531 D26 1.70090 -0.00006 -0.01308 0.10165 0.08856 1.78946 D27 -1.23858 -0.00008 -0.01065 0.08985 0.07920 -1.15938 D28 -1.29060 0.00129 -0.00742 0.13377 0.12635 -1.16426 D29 0.78322 0.00060 -0.00928 0.13542 0.12615 0.90937 D30 2.82669 0.00075 -0.00864 0.13073 0.12208 2.94877 D31 1.48269 -0.00005 0.00611 -0.05187 -0.04575 1.43694 D32 -0.58855 -0.00004 0.00571 -0.04727 -0.04156 -0.63011 D33 -2.71827 0.00000 0.00548 -0.04670 -0.04122 -2.75949 D34 -1.45450 -0.00005 0.00853 -0.06339 -0.05487 -1.50937 D35 2.75744 -0.00005 0.00812 -0.05880 -0.05068 2.70676 D36 0.62772 -0.00001 0.00789 -0.05822 -0.05033 0.57738 D37 1.43820 -0.00158 -0.04695 0.07877 0.03182 1.47002 D38 1.35719 0.00176 0.01253 0.15107 0.16360 1.52080 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.552294 0.001800 NO RMS Displacement 0.192011 0.001200 NO Predicted change in Energy=-2.542872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.710042 2.579120 -1.266207 2 6 0 1.390532 1.796057 -0.926615 3 1 0 1.625578 1.159179 -1.783190 4 1 0 2.308165 2.263577 -0.567908 5 6 0 0.719057 0.996269 0.174055 6 1 0 0.521969 1.639176 1.038717 7 6 0 -0.624151 0.327935 -0.289621 8 1 0 -0.941623 0.772876 -1.243791 9 6 0 -1.726102 0.438132 0.701087 10 1 0 -1.472286 0.644845 1.735024 11 6 0 -3.110776 0.034147 0.348731 12 1 0 -3.245144 -1.052627 0.449593 13 1 0 -3.346115 0.278127 -0.691551 14 1 0 -3.848960 0.509928 0.997886 15 8 0 1.664335 0.012218 0.566565 16 8 0 1.184757 -0.639114 1.726373 17 1 0 0.602300 -1.309150 1.332351 18 8 0 -0.436227 -1.074160 -0.533795 19 8 0 0.418487 -1.235700 -1.650772 20 1 0 1.288779 -1.208611 -1.220546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091594 0.000000 3 H 1.766836 1.092970 0.000000 4 H 1.772340 1.090548 1.778351 0.000000 5 C 2.140059 1.517239 2.163129 2.163757 0.000000 6 H 2.496306 2.154424 3.067819 2.482261 1.095361 7 C 2.793139 2.572954 2.825419 3.524575 1.570310 8 H 2.447655 2.566408 2.651547 3.638699 2.195005 9 C 3.793267 3.769189 4.233828 4.606290 2.562827 10 H 4.184658 4.074965 4.715839 4.713343 2.713321 11 C 4.866575 4.999260 5.314492 5.930894 3.952696 12 H 5.637114 5.612348 5.796667 6.547653 4.470882 13 H 4.698639 4.979478 5.165817 5.994013 4.217894 14 H 5.494740 5.728011 6.174664 6.590690 4.667120 15 O 3.295256 2.342357 2.615028 2.601954 1.419849 16 O 4.420172 3.607041 3.968024 3.866702 2.302400 17 H 4.677900 3.920018 4.104429 4.391506 2.582680 18 O 3.898309 3.424836 3.286310 4.321266 2.474350 19 O 3.845224 3.265092 2.685153 4.121701 2.898624 20 H 3.831961 3.020725 2.456915 3.677115 2.670391 6 7 8 9 10 6 H 0.000000 7 C 2.190303 0.000000 8 H 2.846475 1.099637 0.000000 9 C 2.571055 1.485915 2.123679 0.000000 10 H 2.334649 2.217872 3.028422 1.084518 0.000000 11 C 4.031008 2.584010 2.790532 1.484816 2.231459 12 H 4.667334 3.053195 3.392083 2.143152 2.770699 13 H 4.450658 2.751930 2.516213 2.142308 3.087716 14 H 4.514630 3.477095 3.680607 2.144708 2.492019 15 O 2.043263 2.463716 3.262975 3.419731 3.406451 16 O 2.470377 2.876033 3.916259 3.268758 2.951018 17 H 2.964000 2.610560 3.654454 2.978749 2.878220 18 O 3.279196 1.435551 2.042318 2.340030 3.029181 19 O 3.938143 2.320513 2.459657 3.596139 4.309883 20 H 3.715126 2.624289 2.983542 3.936235 4.449065 11 12 13 14 15 11 C 0.000000 12 H 1.099685 0.000000 13 H 1.094120 1.755937 0.000000 14 H 1.092101 1.762611 1.777859 0.000000 15 O 4.780127 5.024994 5.172830 5.552493 0.000000 16 O 4.561007 4.628735 5.216944 5.214337 1.413996 17 H 4.069261 3.955742 4.712283 4.820232 1.860203 18 O 3.026617 2.976161 3.212634 4.062281 2.608326 19 O 4.250438 4.226967 4.169414 5.317303 2.833022 20 H 4.833546 4.834269 4.896169 5.854160 2.196640 16 17 18 19 20 16 O 0.000000 17 H 0.971317 0.000000 18 O 2.815176 2.148548 0.000000 19 O 3.514000 2.989683 1.415722 0.000000 20 H 3.003245 2.645495 1.861545 0.971204 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.155587 -0.839046 -2.543941 2 6 0 1.706040 -0.567382 -1.641290 3 1 0 1.936048 -1.487048 -1.097330 4 1 0 2.638711 -0.084117 -1.934337 5 6 0 0.851880 0.360685 -0.798014 6 1 0 0.659443 1.291796 -1.341902 7 6 0 -0.516698 -0.283818 -0.376729 8 1 0 -0.695675 -1.185206 -0.980605 9 6 0 -1.678579 0.634456 -0.498173 10 1 0 -1.491621 1.702185 -0.532524 11 6 0 -3.066173 0.134339 -0.327453 12 1 0 -3.337480 0.071399 0.736378 13 1 0 -3.180508 -0.874804 -0.734463 14 1 0 -3.795273 0.791859 -0.805750 15 8 0 1.635705 0.674447 0.343540 16 8 0 0.984002 1.695049 1.073634 17 1 0 0.361720 1.171362 1.604648 18 8 0 -0.477233 -0.709863 0.993576 19 8 0 0.444811 -1.777070 1.116750 20 1 0 1.271936 -1.288560 1.259785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546434 1.1663286 1.1261894 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 514.6689269181 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 = 514.6569463367 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760899 0.646321 0.057309 -0.004214 Ang= 80.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.836899424 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001134116 -0.000668853 0.000406780 2 6 -0.000054109 0.000042300 -0.001541235 3 1 -0.000778301 0.001654559 0.001724997 4 1 -0.001458858 -0.000827098 0.000227232 5 6 -0.004401288 -0.000698071 -0.001436696 6 1 -0.000507740 -0.001130110 -0.001567717 7 6 0.002822830 0.006426818 0.001079888 8 1 0.001319592 -0.000795938 0.001616728 9 6 0.000103968 -0.001431065 0.000437909 10 1 -0.000303738 -0.000135793 -0.001764253 11 6 0.000039462 -0.000414339 -0.000150815 12 1 0.000380515 0.001758853 -0.000159646 13 1 0.000463951 -0.000189427 0.001364784 14 1 0.001329930 -0.000449814 -0.000826724 15 8 0.002024554 0.002491039 -0.004234974 16 8 -0.003483220 -0.004932358 0.001511366 17 1 0.001328070 0.001463779 0.002239127 18 8 -0.003996817 -0.000598867 0.005001017 19 8 0.006896519 -0.001423484 -0.001467150 20 1 -0.002859435 -0.000142130 -0.002460617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896519 RMS 0.002205094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007200092 RMS 0.001555056 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 9 10 8 DE= 3.50D-04 DEPred=-2.54D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.19D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55286. Iteration 1 RMS(Cart)= 0.13235862 RMS(Int)= 0.00491269 Iteration 2 RMS(Cart)= 0.00743238 RMS(Int)= 0.00002265 Iteration 3 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 -0.00131 -0.00184 0.00000 -0.00184 2.06098 R2 2.06541 -0.00248 -0.00254 0.00000 -0.00254 2.06287 R3 2.06084 -0.00151 -0.00281 0.00000 -0.00281 2.05803 R4 2.86717 -0.00099 -0.00323 0.00000 -0.00323 2.86394 R5 2.06993 -0.00181 -0.00398 0.00000 -0.00398 2.06595 R6 2.96746 -0.00720 -0.01410 0.00000 -0.01410 2.95335 R7 2.68313 0.00045 0.00284 0.00000 0.00284 2.68596 R8 2.07801 -0.00211 -0.00528 0.00000 -0.00528 2.07273 R9 2.80797 -0.00229 -0.00615 0.00000 -0.00615 2.80182 R10 2.71280 0.00194 0.00961 0.00000 0.00961 2.72241 R11 2.04944 -0.00178 -0.00179 0.00000 -0.00179 2.04765 R12 2.80590 -0.00231 -0.00381 0.00000 -0.00381 2.80208 R13 2.07810 -0.00180 -0.00300 0.00000 -0.00300 2.07511 R14 2.06759 -0.00144 -0.00328 0.00000 -0.00328 2.06431 R15 2.06377 -0.00159 -0.00212 0.00000 -0.00212 2.06165 R16 2.67206 0.00540 0.00803 0.00000 0.00803 2.68010 R17 1.83552 -0.00272 -0.00196 0.00000 -0.00196 1.83356 R18 2.67533 0.00571 0.00940 0.00000 0.00940 2.68473 R19 1.83531 -0.00365 -0.00263 0.00000 -0.00263 1.83268 A1 1.88416 -0.00029 0.00125 0.00000 0.00125 1.88541 A2 1.89583 0.00011 0.00116 0.00000 0.00116 1.89700 A3 1.90491 0.00054 0.00264 0.00000 0.00264 1.90755 A4 1.90354 0.00045 0.00016 0.00000 0.00016 1.90370 A5 1.93537 0.00046 -0.00338 0.00000 -0.00337 1.93200 A6 1.93881 -0.00125 -0.00168 0.00000 -0.00168 1.93713 A7 1.92079 -0.00057 0.00281 0.00000 0.00280 1.92359 A8 1.97002 0.00133 -0.00752 0.00000 -0.00752 1.96250 A9 1.84548 0.00011 0.00667 0.00000 0.00666 1.85214 A10 1.90602 -0.00058 0.00386 0.00000 0.00386 1.90988 A11 1.88426 0.00080 -0.00873 0.00000 -0.00872 1.87554 A12 1.93492 -0.00108 0.00282 0.00000 0.00281 1.93773 A13 1.90811 -0.00043 0.00417 0.00000 0.00418 1.91229 A14 1.98877 0.00001 -0.00373 0.00000 -0.00373 1.98504 A15 1.93257 0.00053 0.00096 0.00000 0.00096 1.93353 A16 1.91179 0.00056 0.00590 0.00000 0.00590 1.91768 A17 1.86022 0.00071 -0.01232 0.00000 -0.01233 1.84789 A18 1.85763 -0.00133 0.00435 0.00000 0.00435 1.86198 A19 2.06714 -0.00002 -0.00168 0.00000 -0.00168 2.06546 A20 2.10969 -0.00025 0.00417 0.00000 0.00418 2.11386 A21 2.09018 0.00030 -0.00375 0.00000 -0.00374 2.08644 A22 1.94021 -0.00007 -0.00209 0.00000 -0.00208 1.93812 A23 1.94502 -0.00017 0.00054 0.00000 0.00054 1.94556 A24 1.95062 -0.00045 -0.00113 0.00000 -0.00112 1.94949 A25 1.85594 0.00019 0.00298 0.00000 0.00298 1.85892 A26 1.86861 0.00031 -0.00078 0.00000 -0.00078 1.86783 A27 1.89930 0.00023 0.00065 0.00000 0.00065 1.89995 A28 1.89673 0.00099 -0.00068 0.00000 -0.00068 1.89605 A29 1.76033 0.00229 0.00453 0.00000 0.00453 1.76486 A30 1.90147 0.00253 -0.00226 0.00000 -0.00226 1.89921 A31 1.76024 0.00172 0.00485 0.00000 0.00485 1.76509 D1 -1.10310 0.00061 -0.02346 0.00000 -0.02346 -1.12656 D2 1.03114 0.00037 -0.02170 0.00000 -0.02171 1.00943 D3 -3.13385 -0.00011 -0.01826 0.00000 -0.01826 3.13108 D4 3.10666 0.00035 -0.02459 0.00000 -0.02460 3.08206 D5 -1.04229 0.00011 -0.02284 0.00000 -0.02284 -1.06513 D6 1.07591 -0.00037 -0.01940 0.00000 -0.01940 1.05651 D7 0.98684 0.00031 -0.02137 0.00000 -0.02137 0.96548 D8 3.12108 0.00007 -0.01961 0.00000 -0.01961 3.10147 D9 -1.04391 -0.00041 -0.01617 0.00000 -0.01617 -1.06007 D10 -0.24421 0.00057 0.20448 0.00000 0.20448 -0.03973 D11 -2.38967 0.00016 0.19628 0.00000 0.19628 -2.19339 D12 1.80019 0.00149 0.19253 0.00000 0.19253 1.99272 D13 1.89829 0.00033 0.20570 0.00000 0.20570 2.10399 D14 -0.24717 -0.00008 0.19750 0.00000 0.19750 -0.04967 D15 -2.34049 0.00125 0.19375 0.00000 0.19375 -2.14674 D16 -2.31092 0.00030 0.19909 0.00000 0.19909 -2.11183 D17 1.82681 -0.00011 0.19088 0.00000 0.19088 2.01769 D18 -0.26652 0.00121 0.18714 0.00000 0.18714 -0.07938 D19 2.98798 -0.00014 -0.07877 0.00000 -0.07876 2.90923 D20 0.93260 0.00007 -0.08112 0.00000 -0.08113 0.85147 D21 -1.15447 0.00092 -0.08205 0.00000 -0.08205 -1.23652 D22 -0.34559 0.00009 -0.06402 0.00000 -0.06402 -0.40961 D23 2.98876 -0.00007 -0.05641 0.00000 -0.05641 2.93235 D24 -2.48904 0.00022 -0.07129 0.00000 -0.07129 -2.56033 D25 0.84531 0.00005 -0.06368 0.00000 -0.06368 0.78163 D26 1.78946 -0.00018 -0.06207 0.00000 -0.06207 1.72739 D27 -1.15938 -0.00035 -0.05446 0.00000 -0.05446 -1.21384 D28 -1.16426 -0.00010 -0.07729 0.00000 -0.07728 -1.24154 D29 0.90937 0.00009 -0.07904 0.00000 -0.07905 0.83032 D30 2.94877 0.00043 -0.07615 0.00000 -0.07615 2.87262 D31 1.43694 0.00008 0.03142 0.00000 0.03142 1.46836 D32 -0.63011 -0.00001 0.02870 0.00000 0.02870 -0.60141 D33 -2.75949 0.00013 0.02827 0.00000 0.02827 -2.73122 D34 -1.50937 -0.00006 0.03888 0.00000 0.03888 -1.47049 D35 2.70676 -0.00014 0.03616 0.00000 0.03616 2.74292 D36 0.57738 -0.00001 0.03573 0.00000 0.03573 0.61312 D37 1.47002 -0.00003 -0.06464 0.00000 -0.06464 1.40538 D38 1.52080 -0.00013 -0.07789 0.00000 -0.07789 1.44291 Item Value Threshold Converged? Maximum Force 0.007200 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.402298 0.001800 NO RMS Displacement 0.134167 0.001200 NO Predicted change in Energy=-4.247480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.553320 2.629846 -1.137390 2 6 0 1.294404 1.870798 -0.884219 3 1 0 1.528204 1.311008 -1.791754 4 1 0 2.196437 2.368041 -0.530462 5 6 0 0.727564 0.952869 0.180175 6 1 0 0.552870 1.509316 1.104868 7 6 0 -0.600999 0.264702 -0.271306 8 1 0 -0.879475 0.623185 -1.269807 9 6 0 -1.728339 0.468344 0.669921 10 1 0 -1.500055 0.697576 1.704072 11 6 0 -3.118066 0.120010 0.287801 12 1 0 -3.318441 -0.946128 0.458156 13 1 0 -3.299004 0.304119 -0.773647 14 1 0 -3.849505 0.679794 0.872505 15 8 0 1.736453 -0.012049 0.447217 16 8 0 1.397644 -0.704410 1.637708 17 1 0 0.749031 -1.344206 1.303938 18 8 0 -0.421330 -1.158918 -0.399600 19 8 0 0.386944 -1.417950 -1.538890 20 1 0 1.274960 -1.283726 -1.172901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090621 0.000000 3 H 1.765764 1.091626 0.000000 4 H 1.771083 1.089063 1.776151 0.000000 5 C 2.139764 1.515531 2.158192 2.159932 0.000000 6 H 2.506652 2.153371 3.062845 2.472454 1.093255 7 C 2.770642 2.558858 2.817804 3.509536 1.562846 8 H 2.469235 2.535934 2.557820 3.612808 2.189455 9 C 3.625525 3.676847 4.168333 4.522569 2.550701 10 H 4.002989 3.985562 4.665560 4.631161 2.711037 11 C 4.670067 4.889661 5.227892 5.828134 3.936256 12 H 5.506713 5.569145 5.800579 6.509605 4.478126 13 H 4.514611 4.854493 5.035107 5.875269 4.188544 14 H 5.217974 5.564564 6.034605 6.432100 4.637181 15 O 3.300059 2.348029 2.608992 2.613862 1.421350 16 O 4.419424 3.605893 3.979970 3.844345 2.306509 17 H 4.668134 3.927049 4.152178 4.386432 2.557315 18 O 3.981082 3.515363 3.440830 4.394232 2.473003 19 O 4.071060 3.473894 2.968775 4.315660 2.948218 20 H 3.979707 3.167765 2.679507 3.820635 2.670733 6 7 8 9 10 6 H 0.000000 7 C 2.185024 0.000000 8 H 2.911343 1.096843 0.000000 9 C 2.544939 1.482658 2.122991 0.000000 10 H 2.287459 2.213097 3.038850 1.083572 0.000000 11 C 4.009182 2.582473 2.773197 1.482799 2.226514 12 H 4.629739 3.063122 3.375967 2.138691 2.749653 13 H 4.451769 2.744655 2.490401 2.139591 3.087089 14 H 4.485867 3.468919 3.662484 2.141284 2.492335 15 O 2.036645 2.461005 3.192925 3.505019 3.543760 16 O 2.428609 2.928837 3.924465 3.476167 3.219725 17 H 2.867175 2.625368 3.625855 3.134434 3.063881 18 O 3.214337 1.440637 2.035448 2.345236 3.005936 19 O 3.947894 2.326826 2.417117 3.593240 4.307321 20 H 3.675694 2.594171 2.878765 3.935168 4.461304 11 12 13 14 15 11 C 0.000000 12 H 1.098099 0.000000 13 H 1.092386 1.755230 0.000000 14 H 1.090981 1.759925 1.775951 0.000000 15 O 4.858931 5.140483 5.190982 5.644682 0.000000 16 O 4.784721 4.867364 5.374967 5.480340 1.418246 17 H 4.258040 4.173504 4.839413 5.042741 1.866444 18 O 3.062771 3.028907 3.249830 4.092859 2.586201 19 O 4.241134 4.235644 4.139726 5.306869 2.782508 20 H 4.837645 4.886067 4.858168 5.856555 2.110668 16 17 18 19 20 16 O 0.000000 17 H 0.970279 0.000000 18 O 2.768731 2.075119 0.000000 19 O 3.409021 2.866743 1.420699 0.000000 20 H 2.872313 2.532783 1.868414 0.969813 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.794031 2.545422 -1.125190 2 6 0 1.472089 1.740468 -0.839289 3 1 0 1.702653 1.159203 -1.734062 4 1 0 2.391146 2.178960 -0.453131 5 6 0 0.804123 0.870897 0.206896 6 1 0 0.631600 1.445004 1.121141 7 6 0 -0.549231 0.269706 -0.292592 8 1 0 -0.764178 0.638208 -1.303070 9 6 0 -1.695881 0.555715 0.602767 10 1 0 -1.492859 0.777229 1.643845 11 6 0 -3.090061 0.298220 0.168425 12 1 0 -3.368061 -0.750747 0.336366 13 1 0 -3.217047 0.485723 -0.900230 14 1 0 -3.804285 0.910269 0.721162 15 8 0 1.734811 -0.157279 0.518200 16 8 0 1.304473 -0.816074 1.698124 17 1 0 0.627721 -1.413604 1.342588 18 8 0 -0.460809 -1.163709 -0.406347 19 8 0 0.371670 -1.485171 -1.511800 20 1 0 1.251884 -1.407838 -1.112077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516521 1.1578902 1.0997904 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4576504440 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4458541994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 -0.006221 0.023420 0.022278 Ang= -3.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.760337 -0.648230 -0.040950 0.002829 Ang= -81.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837370180 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000501524 -0.000258744 0.000180124 2 6 0.000077791 -0.000318574 -0.000604850 3 1 -0.000367555 0.000431752 0.000688360 4 1 -0.000571932 -0.000456014 0.000096347 5 6 -0.001544173 -0.000107009 -0.000336510 6 1 -0.000156118 -0.000328810 -0.000839156 7 6 0.000842349 0.002453998 -0.000008406 8 1 0.000444228 -0.000245696 0.000811351 9 6 0.000092517 -0.001068134 0.000264504 10 1 -0.000106780 0.000031223 -0.000744413 11 6 0.000068483 -0.000242016 0.000024277 12 1 0.000249033 0.000734698 -0.000163328 13 1 0.000189174 -0.000029859 0.000569759 14 1 0.000615718 -0.000237278 -0.000298796 15 8 0.000842698 0.001345374 -0.002188743 16 8 -0.001728340 -0.001930291 0.001309519 17 1 0.000838571 0.000453810 0.000571733 18 8 -0.002117491 0.000039641 0.002575472 19 8 0.002967893 -0.000223946 -0.001325982 20 1 -0.001137591 -0.000044128 -0.000581261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967893 RMS 0.000973531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629286 RMS 0.000630420 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 9 8 11 ITU= 0 -1 -1 1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00448 0.00826 0.00884 0.00910 Eigenvalues --- 0.00978 0.01417 0.03283 0.04062 0.04424 Eigenvalues --- 0.04871 0.05542 0.05617 0.05809 0.06620 Eigenvalues --- 0.07134 0.07317 0.07841 0.08795 0.15701 Eigenvalues --- 0.15919 0.15990 0.16000 0.16002 0.16006 Eigenvalues --- 0.16060 0.16110 0.16497 0.17577 0.19655 Eigenvalues --- 0.20648 0.21910 0.25016 0.26592 0.28482 Eigenvalues --- 0.30448 0.33194 0.33383 0.33597 0.33926 Eigenvalues --- 0.34001 0.34045 0.34085 0.34146 0.34225 Eigenvalues --- 0.34331 0.34935 0.37311 0.37436 0.38949 Eigenvalues --- 0.40744 0.47485 0.51089 0.64882 RFO step: Lambda=-1.14255669D-04 EMin= 4.95866402D-04 Quartic linear search produced a step of 0.00719. Iteration 1 RMS(Cart)= 0.04016374 RMS(Int)= 0.00049709 Iteration 2 RMS(Cart)= 0.00075124 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06098 -0.00057 0.00001 -0.00043 -0.00041 2.06056 R2 2.06287 -0.00087 0.00001 -0.00094 -0.00093 2.06195 R3 2.05803 -0.00065 0.00002 -0.00024 -0.00023 2.05780 R4 2.86394 -0.00076 0.00002 -0.00042 -0.00040 2.86354 R5 2.06595 -0.00085 0.00002 -0.00046 -0.00044 2.06551 R6 2.95335 -0.00263 0.00008 -0.00187 -0.00179 2.95156 R7 2.68596 0.00000 -0.00002 0.00023 0.00022 2.68618 R8 2.07273 -0.00093 0.00003 -0.00038 -0.00035 2.07238 R9 2.80182 -0.00118 0.00004 -0.00047 -0.00044 2.80138 R10 2.72241 0.00013 -0.00006 -0.00082 -0.00088 2.72153 R11 2.04765 -0.00073 0.00001 -0.00080 -0.00079 2.04687 R12 2.80208 -0.00114 0.00002 -0.00083 -0.00081 2.80127 R13 2.07511 -0.00079 0.00002 -0.00056 -0.00054 2.07457 R14 2.06431 -0.00059 0.00002 -0.00004 -0.00002 2.06429 R15 2.06165 -0.00069 0.00001 -0.00055 -0.00054 2.06112 R16 2.68010 0.00252 -0.00005 0.00377 0.00372 2.68382 R17 1.83356 -0.00105 0.00001 -0.00059 -0.00058 1.83298 R18 2.68473 0.00262 -0.00005 0.00418 0.00413 2.68886 R19 1.83268 -0.00127 0.00002 -0.00049 -0.00048 1.83220 A1 1.88541 -0.00003 -0.00001 0.00001 0.00000 1.88541 A2 1.89700 0.00008 -0.00001 -0.00059 -0.00060 1.89640 A3 1.90755 0.00022 -0.00002 0.00020 0.00019 1.90774 A4 1.90370 0.00027 0.00000 0.00103 0.00103 1.90473 A5 1.93200 0.00001 0.00002 0.00164 0.00166 1.93365 A6 1.93713 -0.00054 0.00001 -0.00226 -0.00225 1.93488 A7 1.92359 -0.00004 -0.00002 -0.00126 -0.00127 1.92232 A8 1.96250 0.00044 0.00004 0.00288 0.00293 1.96543 A9 1.85214 -0.00019 -0.00004 -0.00397 -0.00401 1.84813 A10 1.90988 -0.00022 -0.00002 -0.00179 -0.00181 1.90807 A11 1.87554 0.00027 0.00005 0.00390 0.00395 1.87949 A12 1.93773 -0.00027 -0.00002 0.00028 0.00027 1.93799 A13 1.91229 -0.00023 -0.00002 -0.00152 -0.00155 1.91074 A14 1.98504 0.00039 0.00002 0.00158 0.00160 1.98664 A15 1.93353 -0.00018 -0.00001 0.00024 0.00023 1.93377 A16 1.91768 0.00023 -0.00003 0.00111 0.00108 1.91876 A17 1.84789 0.00031 0.00007 0.00445 0.00453 1.85242 A18 1.86198 -0.00052 -0.00003 -0.00568 -0.00570 1.85628 A19 2.06546 0.00004 0.00001 0.00063 0.00063 2.06610 A20 2.11386 -0.00021 -0.00002 -0.00132 -0.00136 2.11251 A21 2.08644 0.00018 0.00002 0.00204 0.00205 2.08850 A22 1.93812 -0.00003 0.00001 0.00080 0.00081 1.93893 A23 1.94556 -0.00011 0.00000 -0.00063 -0.00063 1.94492 A24 1.94949 -0.00024 0.00001 -0.00082 -0.00081 1.94868 A25 1.85892 0.00009 -0.00002 -0.00044 -0.00046 1.85846 A26 1.86783 0.00019 0.00000 0.00112 0.00112 1.86895 A27 1.89995 0.00014 0.00000 0.00005 0.00005 1.89999 A28 1.89605 -0.00007 0.00000 -0.00047 -0.00047 1.89559 A29 1.76486 0.00049 -0.00003 -0.00168 -0.00171 1.76315 A30 1.89921 -0.00055 0.00001 -0.00043 -0.00042 1.89879 A31 1.76509 0.00013 -0.00003 -0.00311 -0.00314 1.76195 D1 -1.12656 0.00020 0.00014 0.01997 0.02011 -1.10645 D2 1.00943 0.00020 0.00013 0.01877 0.01890 1.02833 D3 3.13108 0.00001 0.00011 0.01820 0.01830 -3.13381 D4 3.08206 0.00009 0.00014 0.01884 0.01898 3.10104 D5 -1.06513 0.00010 0.00013 0.01764 0.01777 -1.04736 D6 1.05651 -0.00010 0.00011 0.01706 0.01717 1.07369 D7 0.96548 0.00011 0.00012 0.01796 0.01808 0.98356 D8 3.10147 0.00011 0.00011 0.01675 0.01687 3.11834 D9 -1.06007 -0.00008 0.00009 0.01618 0.01627 -1.04380 D10 -0.03973 0.00004 -0.00119 -0.05838 -0.05957 -0.09930 D11 -2.19339 -0.00037 -0.00114 -0.05980 -0.06094 -2.25433 D12 1.99272 0.00018 -0.00112 -0.05372 -0.05484 1.93788 D13 2.10399 0.00014 -0.00120 -0.05930 -0.06049 2.04350 D14 -0.04967 -0.00027 -0.00115 -0.06072 -0.06187 -0.11154 D15 -2.14674 0.00028 -0.00113 -0.05464 -0.05577 -2.20251 D16 -2.11183 0.00016 -0.00116 -0.05544 -0.05660 -2.16843 D17 2.01769 -0.00024 -0.00111 -0.05686 -0.05797 1.95972 D18 -0.07938 0.00030 -0.00109 -0.05078 -0.05187 -0.13125 D19 2.90923 0.00018 0.00046 0.02083 0.02128 2.93051 D20 0.85147 0.00019 0.00047 0.02238 0.02285 0.87433 D21 -1.23652 0.00044 0.00048 0.02197 0.02245 -1.21407 D22 -0.40961 0.00022 0.00037 0.02143 0.02180 -0.38781 D23 2.93235 0.00014 0.00033 0.01352 0.01385 2.94620 D24 -2.56033 0.00006 0.00041 0.02144 0.02186 -2.53848 D25 0.78163 -0.00002 0.00037 0.01354 0.01391 0.79554 D26 1.72739 -0.00014 0.00036 0.01870 0.01906 1.74645 D27 -1.21384 -0.00022 0.00032 0.01079 0.01111 -1.20273 D28 -1.24154 0.00033 0.00045 0.04075 0.04120 -1.20034 D29 0.83032 0.00015 0.00046 0.04168 0.04214 0.87246 D30 2.87262 0.00031 0.00044 0.04241 0.04285 2.91547 D31 1.46836 0.00000 -0.00018 -0.00780 -0.00798 1.46038 D32 -0.60141 -0.00003 -0.00017 -0.00736 -0.00753 -0.60894 D33 -2.73122 0.00005 -0.00016 -0.00639 -0.00656 -2.73778 D34 -1.47049 -0.00007 -0.00023 -0.01564 -0.01587 -1.48636 D35 2.74292 -0.00009 -0.00021 -0.01520 -0.01541 2.72751 D36 0.61312 -0.00001 -0.00021 -0.01423 -0.01444 0.59867 D37 1.40538 0.00040 0.00038 0.03073 0.03111 1.43649 D38 1.44291 -0.00027 0.00045 0.00135 0.00181 1.44471 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.121941 0.001800 NO RMS Displacement 0.039964 0.001200 NO Predicted change in Energy=-5.979338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.602445 2.623904 -1.170219 2 6 0 1.319655 1.848090 -0.900592 3 1 0 1.543779 1.268922 -1.797758 4 1 0 2.232236 2.325209 -0.546547 5 6 0 0.720823 0.964073 0.174635 6 1 0 0.538758 1.545792 1.081912 7 6 0 -0.610113 0.284268 -0.279241 8 1 0 -0.899513 0.668669 -1.264706 9 6 0 -1.727938 0.457121 0.678977 10 1 0 -1.490618 0.679012 1.712258 11 6 0 -3.116721 0.096809 0.306311 12 1 0 -3.299314 -0.975821 0.452324 13 1 0 -3.313691 0.304019 -0.747988 14 1 0 -3.847986 0.631860 0.913426 15 8 0 1.713127 -0.007868 0.476668 16 8 0 1.333116 -0.690009 1.662960 17 1 0 0.711107 -1.344826 1.309170 18 8 0 -0.430029 -1.135472 -0.440516 19 8 0 0.414288 -1.365906 -1.562401 20 1 0 1.289207 -1.245624 -1.162285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090402 0.000000 3 H 1.765189 1.091134 0.000000 4 H 1.770425 1.088943 1.776301 0.000000 5 C 2.139552 1.515321 2.158825 2.158047 0.000000 6 H 2.497694 2.152093 3.062552 2.475326 1.093022 7 C 2.781732 2.560395 2.813306 3.509394 1.561900 8 H 2.467336 2.539354 2.571794 3.614931 2.187340 9 C 3.680374 3.703735 4.182986 4.546937 2.551037 10 H 4.058594 4.011404 4.677155 4.655299 2.708508 11 C 4.732709 4.919860 5.246067 5.857002 3.936525 12 H 5.551070 5.580298 5.792866 6.518634 4.472337 13 H 4.571243 4.886240 5.062418 5.906192 4.190968 14 H 5.302467 5.610204 6.068567 6.478276 4.640065 15 O 3.297283 2.344407 2.613788 2.599941 1.421464 16 O 4.420724 3.607482 3.982255 3.844721 2.307813 17 H 4.680811 3.930405 4.144638 4.384823 2.572601 18 O 3.966280 3.489227 3.393985 4.367518 2.472035 19 O 4.013452 3.404034 2.876363 4.238069 2.922338 20 H 3.930007 3.104912 2.606065 3.744234 2.644461 6 7 8 9 10 6 H 0.000000 7 C 2.182679 0.000000 8 H 2.888699 1.096658 0.000000 9 C 2.546659 1.482427 2.123428 0.000000 10 H 2.294997 2.212958 3.035100 1.083156 0.000000 11 C 4.007946 2.580909 2.776892 1.482371 2.227074 12 H 4.635268 3.058563 3.378104 2.138672 2.756317 13 H 4.442060 2.743984 2.495641 2.138758 3.084968 14 H 4.484104 3.468011 3.665940 2.140119 2.489486 15 O 2.039442 2.460526 3.211849 3.478228 3.501781 16 O 2.442832 2.915047 3.924521 3.413822 3.138491 17 H 2.904655 2.631087 3.643226 3.097272 3.017613 18 O 3.231951 1.440174 2.038291 2.339697 3.008594 19 O 3.935209 2.327868 2.440121 3.596711 4.305084 20 H 3.659453 2.593791 2.909554 3.923359 4.437866 11 12 13 14 15 11 C 0.000000 12 H 1.097814 0.000000 13 H 1.092374 1.754693 0.000000 14 H 1.090696 1.760197 1.775739 0.000000 15 O 4.833985 5.105105 5.183239 5.614802 0.000000 16 O 4.718117 4.796533 5.328563 5.399348 1.420216 17 H 4.211449 4.117502 4.811402 4.984900 1.866698 18 O 3.048701 3.009227 3.237620 4.079099 2.589563 19 O 4.254367 4.242891 4.165303 5.318625 2.772914 20 H 4.834367 4.871784 4.874394 5.850152 2.097121 16 17 18 19 20 16 O 0.000000 17 H 0.969973 0.000000 18 O 2.780598 2.099385 0.000000 19 O 3.421116 2.886947 1.422883 0.000000 20 H 2.879695 2.540105 1.867848 0.969559 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.899202 2.536349 -1.097929 2 6 0 1.536424 1.702940 -0.800685 3 1 0 1.761596 1.115399 -1.692126 4 1 0 2.463807 2.101860 -0.392496 5 6 0 0.811595 0.860769 0.229640 6 1 0 0.627944 1.447376 1.133445 7 6 0 -0.543019 0.294418 -0.303086 8 1 0 -0.747099 0.709432 -1.297457 9 6 0 -1.693527 0.548487 0.596564 10 1 0 -1.495349 0.741552 1.643788 11 6 0 -3.084536 0.304535 0.146004 12 1 0 -3.359993 -0.751114 0.268166 13 1 0 -3.207082 0.536089 -0.914490 14 1 0 -3.802351 0.891498 0.720316 15 8 0 1.705181 -0.190576 0.571308 16 8 0 1.208308 -0.850136 1.726778 17 1 0 0.555907 -1.449591 1.331971 18 8 0 -0.468678 -1.133764 -0.472994 19 8 0 0.413829 -1.421759 -1.551344 20 1 0 1.272684 -1.375866 -1.103789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9567561 1.1540188 1.1166207 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 514.0928858076 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 = 514.0810234502 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.010599 0.010506 0.005944 Ang= -1.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837439607 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0058 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000407984 -0.000213312 0.000151610 2 6 0.000058299 0.000001329 -0.000594150 3 1 -0.000295253 0.000400893 0.000545725 4 1 -0.000476650 -0.000309111 0.000062902 5 6 -0.001508600 -0.000234552 -0.000579456 6 1 -0.000026597 -0.000367145 -0.000565043 7 6 0.001103160 0.001922015 0.000330831 8 1 0.000337008 -0.000258346 0.000515540 9 6 -0.000049184 -0.000664589 0.000151977 10 1 -0.000062446 -0.000033703 -0.000580564 11 6 -0.000010827 -0.000122955 0.000025876 12 1 0.000166331 0.000595729 -0.000108818 13 1 0.000155126 -0.000045291 0.000475019 14 1 0.000437927 -0.000213218 -0.000265419 15 8 0.000654116 0.001067992 -0.000599496 16 8 -0.001219847 -0.001591055 0.000137899 17 1 0.000275248 0.000516372 0.000634872 18 8 -0.000760558 0.000047285 0.001751362 19 8 0.001812325 -0.000304884 -0.000742050 20 1 -0.000997565 -0.000193454 -0.000748618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922015 RMS 0.000679605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368374 RMS 0.000503128 Search for a local minimum. Step number 12 out of a maximum of 98 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 9 10 11 12 DE= -6.94D-05 DEPred=-5.98D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4090D-02 6.2705D-01 Trust test= 1.16D+00 RLast= 2.09D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00080 0.00436 0.00822 0.00903 0.00965 Eigenvalues --- 0.01372 0.01693 0.03055 0.04084 0.04409 Eigenvalues --- 0.04737 0.05591 0.05802 0.05970 0.06937 Eigenvalues --- 0.07143 0.07315 0.08013 0.09147 0.15717 Eigenvalues --- 0.15750 0.15994 0.15995 0.16002 0.16017 Eigenvalues --- 0.16049 0.16065 0.16539 0.17687 0.19894 Eigenvalues --- 0.20557 0.21907 0.24093 0.26604 0.28684 Eigenvalues --- 0.30423 0.32343 0.33291 0.33545 0.33755 Eigenvalues --- 0.33963 0.34020 0.34068 0.34128 0.34169 Eigenvalues --- 0.34341 0.34936 0.36464 0.37467 0.38042 Eigenvalues --- 0.40990 0.41780 0.50359 0.51201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.05415537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07560 -0.07560 Iteration 1 RMS(Cart)= 0.05454637 RMS(Int)= 0.00095705 Iteration 2 RMS(Cart)= 0.00140126 RMS(Int)= 0.00000940 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06056 -0.00045 -0.00003 -0.00209 -0.00212 2.05844 R2 2.06195 -0.00072 -0.00007 -0.00362 -0.00369 2.05826 R3 2.05780 -0.00052 -0.00002 -0.00196 -0.00198 2.05583 R4 2.86354 -0.00030 -0.00003 -0.00128 -0.00131 2.86224 R5 2.06551 -0.00066 -0.00003 -0.00290 -0.00293 2.06258 R6 2.95156 -0.00237 -0.00014 -0.01190 -0.01204 2.93952 R7 2.68618 -0.00017 0.00002 0.00036 0.00037 2.68655 R8 2.07238 -0.00064 -0.00003 -0.00289 -0.00292 2.06946 R9 2.80138 -0.00073 -0.00003 -0.00293 -0.00297 2.79842 R10 2.72153 0.00042 -0.00007 0.00152 0.00146 2.72299 R11 2.04687 -0.00057 -0.00006 -0.00290 -0.00296 2.04391 R12 2.80127 -0.00078 -0.00006 -0.00346 -0.00352 2.79775 R13 2.07457 -0.00062 -0.00004 -0.00283 -0.00287 2.07170 R14 2.06429 -0.00050 0.00000 -0.00173 -0.00173 2.06255 R15 2.06112 -0.00055 -0.00004 -0.00248 -0.00252 2.05859 R16 2.68382 0.00141 0.00028 0.00947 0.00975 2.69357 R17 1.83298 -0.00076 -0.00004 -0.00276 -0.00280 1.83018 R18 2.68886 0.00174 0.00031 0.01173 0.01204 2.70090 R19 1.83220 -0.00123 -0.00004 -0.00344 -0.00347 1.82873 A1 1.88541 -0.00005 0.00000 0.00013 0.00012 1.88553 A2 1.89640 0.00003 -0.00005 -0.00144 -0.00149 1.89490 A3 1.90774 0.00017 0.00001 0.00149 0.00150 1.90924 A4 1.90473 0.00019 0.00008 0.00281 0.00289 1.90762 A5 1.93365 0.00005 0.00013 0.00289 0.00302 1.93667 A6 1.93488 -0.00038 -0.00017 -0.00581 -0.00598 1.92890 A7 1.92232 -0.00015 -0.00010 -0.00149 -0.00157 1.92075 A8 1.96543 0.00056 0.00022 0.00740 0.00762 1.97305 A9 1.84813 0.00034 -0.00030 -0.00287 -0.00317 1.84496 A10 1.90807 -0.00017 -0.00014 -0.00533 -0.00547 1.90260 A11 1.87949 0.00012 0.00030 0.00418 0.00448 1.88396 A12 1.93799 -0.00071 0.00002 -0.00184 -0.00182 1.93618 A13 1.91074 0.00008 -0.00012 0.00039 0.00026 1.91100 A14 1.98664 -0.00015 0.00012 0.00036 0.00047 1.98711 A15 1.93377 0.00020 0.00002 0.00207 0.00205 1.93582 A16 1.91876 0.00020 0.00008 0.00397 0.00407 1.92283 A17 1.85242 0.00007 0.00034 0.00685 0.00720 1.85962 A18 1.85628 -0.00039 -0.00043 -0.01339 -0.01381 1.84246 A19 2.06610 -0.00005 0.00005 0.00031 0.00032 2.06642 A20 2.11251 -0.00006 -0.00010 -0.00149 -0.00162 2.11088 A21 2.08850 0.00011 0.00016 0.00350 0.00363 2.09212 A22 1.93893 -0.00004 0.00006 0.00099 0.00105 1.93998 A23 1.94492 -0.00008 -0.00005 -0.00151 -0.00156 1.94337 A24 1.94868 -0.00010 -0.00006 -0.00162 -0.00168 1.94700 A25 1.85846 0.00006 -0.00003 -0.00019 -0.00023 1.85824 A26 1.86895 0.00010 0.00008 0.00214 0.00223 1.87118 A27 1.89999 0.00008 0.00000 0.00039 0.00039 1.90039 A28 1.89559 -0.00059 -0.00004 -0.00290 -0.00294 1.89265 A29 1.76315 0.00066 -0.00013 0.00070 0.00057 1.76372 A30 1.89879 0.00063 -0.00003 0.00346 0.00343 1.90222 A31 1.76195 0.00049 -0.00024 -0.00214 -0.00238 1.75957 D1 -1.10645 0.00017 0.00152 0.04257 0.04409 -1.06236 D2 1.02833 0.00023 0.00143 0.03978 0.04121 1.06954 D3 -3.13381 -0.00008 0.00138 0.03997 0.04135 -3.09246 D4 3.10104 0.00010 0.00144 0.03971 0.04114 -3.14100 D5 -1.04736 0.00016 0.00134 0.03692 0.03826 -1.00910 D6 1.07369 -0.00015 0.00130 0.03711 0.03840 1.11209 D7 0.98356 0.00008 0.00137 0.03813 0.03950 1.02306 D8 3.11834 0.00014 0.00128 0.03534 0.03662 -3.12822 D9 -1.04380 -0.00017 0.00123 0.03553 0.03676 -1.00704 D10 -0.09930 0.00007 -0.00450 -0.06717 -0.07168 -0.17097 D11 -2.25433 -0.00015 -0.00461 -0.07292 -0.07753 -2.33186 D12 1.93788 0.00032 -0.00415 -0.05737 -0.06151 1.87638 D13 2.04350 0.00014 -0.00457 -0.06786 -0.07244 1.97106 D14 -0.11154 -0.00008 -0.00468 -0.07361 -0.07829 -0.18983 D15 -2.20251 0.00039 -0.00422 -0.05805 -0.06227 -2.26478 D16 -2.16843 -0.00025 -0.00428 -0.06719 -0.07146 -2.23990 D17 1.95972 -0.00047 -0.00438 -0.07294 -0.07732 1.88240 D18 -0.13125 -0.00001 -0.00392 -0.05738 -0.06129 -0.19255 D19 2.93051 0.00025 0.00161 0.05701 0.05862 2.98913 D20 0.87433 0.00019 0.00173 0.05815 0.05988 0.93420 D21 -1.21407 0.00074 0.00170 0.06313 0.06483 -1.14924 D22 -0.38781 0.00011 0.00165 0.02876 0.03039 -0.35741 D23 2.94620 0.00007 0.00105 0.01465 0.01569 2.96190 D24 -2.53848 -0.00004 0.00165 0.02495 0.02659 -2.51189 D25 0.79554 -0.00008 0.00105 0.01083 0.01188 0.80742 D26 1.74645 -0.00001 0.00144 0.02212 0.02357 1.77002 D27 -1.20273 -0.00005 0.00084 0.00801 0.00887 -1.19386 D28 -1.20034 -0.00055 0.00311 0.01258 0.01570 -1.18464 D29 0.87246 -0.00031 0.00319 0.01822 0.02142 0.89389 D30 2.91547 -0.00023 0.00324 0.01968 0.02290 2.93837 D31 1.46038 -0.00002 -0.00060 -0.00949 -0.01009 1.45029 D32 -0.60894 -0.00001 -0.00057 -0.00892 -0.00948 -0.61841 D33 -2.73778 0.00001 -0.00050 -0.00720 -0.00769 -2.74546 D34 -1.48636 -0.00004 -0.00120 -0.02343 -0.02464 -1.51099 D35 2.72751 -0.00004 -0.00116 -0.02285 -0.02403 2.70349 D36 0.59867 -0.00001 -0.00109 -0.02113 -0.02223 0.57644 D37 1.43649 -0.00038 0.00235 -0.02712 -0.02477 1.41172 D38 1.44471 -0.00002 0.00014 0.05305 0.05318 1.49790 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.203133 0.001800 NO RMS Displacement 0.054226 0.001200 NO Predicted change in Energy=-1.048758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.671680 2.631369 -1.200632 2 6 0 1.351681 1.829227 -0.916564 3 1 0 1.555696 1.230339 -1.803149 4 1 0 2.279502 2.271524 -0.560136 5 6 0 0.712468 0.989092 0.169569 6 1 0 0.514105 1.603282 1.049758 7 6 0 -0.612144 0.311783 -0.284668 8 1 0 -0.915827 0.717521 -1.255453 9 6 0 -1.717480 0.443155 0.692018 10 1 0 -1.470610 0.664356 1.721561 11 6 0 -3.101458 0.060354 0.331507 12 1 0 -3.256931 -1.018453 0.449259 13 1 0 -3.318559 0.292104 -0.712731 14 1 0 -3.833078 0.562328 0.963537 15 8 0 1.685036 0.015085 0.525294 16 8 0 1.225623 -0.679205 1.682274 17 1 0 0.611415 -1.314512 1.285905 18 8 0 -0.427652 -1.105029 -0.471561 19 8 0 0.429940 -1.318160 -1.594895 20 1 0 1.299211 -1.253939 -1.174506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089278 0.000000 3 H 1.762781 1.089184 0.000000 4 H 1.767715 1.087897 1.775681 0.000000 5 C 2.139203 1.514631 2.158900 2.152371 0.000000 6 H 2.479122 2.149187 3.059914 2.480914 1.091472 7 C 2.804937 2.560964 2.801617 3.504010 1.555530 8 H 2.487166 2.548004 2.582901 3.620568 2.180775 9 C 3.752131 3.732087 4.190369 4.570195 2.544728 10 H 4.122833 4.035090 4.680005 4.674662 2.698140 11 C 4.816030 4.951469 5.254970 5.885494 3.928716 12 H 5.610466 5.586954 5.769904 6.518813 4.456971 13 H 4.651045 4.920918 5.082092 5.939670 4.184904 14 H 5.409011 5.658757 6.094232 6.527370 4.634058 15 O 3.294034 2.341195 2.629681 2.573533 1.421661 16 O 4.424693 3.614151 3.987918 3.853034 2.309723 17 H 4.664384 3.909214 4.112200 4.364635 2.561837 18 O 3.962417 3.460334 3.340770 4.328700 2.469061 19 O 3.976514 3.348998 2.793841 4.168626 2.918316 20 H 3.935746 3.094382 2.575386 3.710433 2.679923 6 7 8 9 10 6 H 0.000000 7 C 2.171888 0.000000 8 H 2.853642 1.095112 0.000000 9 C 2.540442 1.480858 2.123809 0.000000 10 H 2.296082 2.210480 3.028733 1.081588 0.000000 11 C 3.996100 2.576737 2.779802 1.480507 2.226372 12 H 4.631934 3.050095 3.376451 2.136619 2.764334 13 H 4.417564 2.740129 2.499730 2.135320 3.078842 14 H 4.470908 3.463409 3.668563 2.136277 2.483196 15 O 2.041693 2.453794 3.229391 3.433388 3.436671 16 O 2.473071 2.868502 3.894469 3.301841 3.012701 17 H 2.928951 2.570725 3.594458 2.977557 2.905261 18 O 3.245961 1.440945 2.043157 2.326896 3.004707 19 O 3.941586 2.336525 2.463800 3.597723 4.305965 20 H 3.705057 2.626133 2.966412 3.932488 4.442855 11 12 13 14 15 11 C 0.000000 12 H 1.096294 0.000000 13 H 1.091456 1.752592 0.000000 14 H 1.089361 1.759345 1.774155 0.000000 15 O 4.790629 5.049457 5.161919 5.562473 0.000000 16 O 4.592945 4.661406 5.227722 5.258178 1.425378 17 H 4.072660 3.968845 4.692596 4.835283 1.870566 18 O 3.025273 2.976613 3.219858 4.054197 2.590719 19 O 4.252305 4.226276 4.174016 5.315555 2.801430 20 H 4.833356 4.842571 4.891552 5.848969 2.156062 16 17 18 19 20 16 O 0.000000 17 H 0.968490 0.000000 18 O 2.748390 2.052371 0.000000 19 O 3.432377 2.886513 1.429254 0.000000 20 H 2.914949 2.555456 1.870391 0.967721 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.068475 2.463216 -1.185561 2 6 0 1.636153 1.603115 -0.832719 3 1 0 1.844752 0.962652 -1.688649 4 1 0 2.574612 1.956714 -0.411077 5 6 0 0.829319 0.863091 0.213937 6 1 0 0.628431 1.518013 1.063662 7 6 0 -0.519564 0.314149 -0.332732 8 1 0 -0.702162 0.722720 -1.332232 9 6 0 -1.677885 0.585256 0.549160 10 1 0 -1.490332 0.807495 1.590921 11 6 0 -3.062005 0.337798 0.085610 12 1 0 -3.338684 -0.715618 0.210609 13 1 0 -3.171308 0.562452 -0.976868 14 1 0 -3.783963 0.929503 0.647187 15 8 0 1.663391 -0.196165 0.664960 16 8 0 1.044598 -0.807828 1.793971 17 1 0 0.399895 -1.386791 1.361382 18 8 0 -0.470918 -1.118665 -0.477645 19 8 0 0.444658 -1.449444 -1.524103 20 1 0 1.280351 -1.463990 -1.036365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566619 1.1612925 1.1380471 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 515.2584157789 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 = 515.2464731485 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.015085 0.015836 0.011744 Ang= 2.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837389017 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000181412 0.000237990 0.000039629 2 6 -0.000172506 0.000176307 -0.000067806 3 1 0.000126594 -0.000156053 -0.000144215 4 1 0.000224172 0.000180220 0.000016956 5 6 0.000392849 -0.001077194 -0.000374125 6 1 0.000040706 0.000375859 0.000574201 7 6 0.000747612 0.000402691 0.000442917 8 1 -0.000162704 -0.000268168 -0.000442838 9 6 -0.000627468 0.000443617 -0.000059289 10 1 0.000107104 0.000013890 0.000253224 11 6 -0.000120707 0.000189138 0.000018011 12 1 -0.000105730 -0.000275205 0.000033324 13 1 -0.000114380 0.000024004 -0.000211675 14 1 -0.000279475 0.000023816 0.000122348 15 8 -0.001362106 -0.001272738 0.001269163 16 8 0.001714572 0.001597202 -0.000074973 17 1 -0.000005157 -0.000503162 -0.000380500 18 8 0.000866119 -0.000429522 -0.002534757 19 8 -0.001255263 -0.000188576 0.001724473 20 1 0.000167182 0.000505882 -0.000204069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534757 RMS 0.000678859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251577 RMS 0.000542780 Search for a local minimum. Step number 13 out of a maximum of 98 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 10 11 12 13 DE= 5.06D-05 DEPred=-1.05D-04 R=-4.82D-01 Trust test=-4.82D-01 RLast= 2.84D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00180 0.00404 0.00825 0.00898 0.00956 Eigenvalues --- 0.01401 0.02043 0.03064 0.04162 0.04327 Eigenvalues --- 0.04703 0.05602 0.05776 0.05987 0.07112 Eigenvalues --- 0.07179 0.07315 0.08351 0.09244 0.15619 Eigenvalues --- 0.15810 0.15992 0.15994 0.16003 0.16039 Eigenvalues --- 0.16043 0.16143 0.16566 0.18096 0.19217 Eigenvalues --- 0.20825 0.21978 0.23420 0.27813 0.28567 Eigenvalues --- 0.30339 0.32648 0.33311 0.33507 0.33681 Eigenvalues --- 0.33988 0.34020 0.34076 0.34122 0.34186 Eigenvalues --- 0.34340 0.34934 0.35643 0.37372 0.38037 Eigenvalues --- 0.40359 0.42429 0.50067 0.51219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-6.00366722D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37941 0.60691 0.01368 Iteration 1 RMS(Cart)= 0.04849859 RMS(Int)= 0.00077990 Iteration 2 RMS(Cart)= 0.00114245 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 0.00027 0.00132 -0.00087 0.00046 2.05889 R2 2.05826 0.00023 0.00230 -0.00139 0.00091 2.05917 R3 2.05583 0.00027 0.00123 -0.00105 0.00018 2.05601 R4 2.86224 0.00035 0.00082 -0.00067 0.00015 2.86238 R5 2.06258 0.00067 0.00182 -0.00114 0.00069 2.06327 R6 2.93952 0.00072 0.00749 -0.00684 0.00066 2.94018 R7 2.68655 0.00057 -0.00023 0.00041 0.00018 2.68673 R8 2.06946 0.00034 0.00182 -0.00171 0.00011 2.06957 R9 2.79842 0.00099 0.00185 -0.00114 0.00071 2.79913 R10 2.72299 0.00021 -0.00089 0.00224 0.00135 2.72434 R11 2.04391 0.00027 0.00185 -0.00106 0.00079 2.04469 R12 2.79775 0.00060 0.00220 -0.00139 0.00081 2.79856 R13 2.07170 0.00028 0.00179 -0.00135 0.00044 2.07213 R14 2.06255 0.00023 0.00108 -0.00113 -0.00005 2.06250 R15 2.05859 0.00027 0.00157 -0.00106 0.00052 2.05911 R16 2.69357 -0.00145 -0.00610 0.00199 -0.00412 2.68946 R17 1.83018 0.00049 0.00175 -0.00117 0.00058 1.83076 R18 2.70090 -0.00190 -0.00753 0.00282 -0.00471 2.69619 R19 1.82873 0.00009 0.00216 -0.00193 0.00024 1.82896 A1 1.88553 0.00010 -0.00008 0.00066 0.00059 1.88612 A2 1.89490 -0.00005 0.00094 -0.00040 0.00054 1.89544 A3 1.90924 -0.00011 -0.00093 0.00065 -0.00028 1.90896 A4 1.90762 -0.00006 -0.00181 0.00082 -0.00099 1.90663 A5 1.93667 -0.00001 -0.00190 0.00012 -0.00178 1.93489 A6 1.92890 0.00013 0.00374 -0.00181 0.00193 1.93083 A7 1.92075 0.00016 0.00099 -0.00057 0.00042 1.92117 A8 1.97305 -0.00118 -0.00477 -0.00060 -0.00537 1.96768 A9 1.84496 -0.00019 0.00202 0.00088 0.00290 1.84786 A10 1.90260 0.00033 0.00342 0.00020 0.00362 1.90621 A11 1.88396 -0.00050 -0.00283 -0.00143 -0.00426 1.87971 A12 1.93618 0.00139 0.00112 0.00147 0.00260 1.93878 A13 1.91100 0.00005 -0.00014 0.00094 0.00080 1.91180 A14 1.98711 0.00015 -0.00031 0.00116 0.00085 1.98796 A15 1.93582 0.00004 -0.00128 0.00013 -0.00115 1.93468 A16 1.92283 -0.00025 -0.00254 0.00182 -0.00072 1.92211 A17 1.85962 -0.00042 -0.00453 -0.00327 -0.00780 1.85182 A18 1.84246 0.00040 0.00865 -0.00113 0.00752 1.84998 A19 2.06642 -0.00017 -0.00021 -0.00069 -0.00089 2.06553 A20 2.11088 0.00024 0.00103 0.00090 0.00194 2.11283 A21 2.09212 -0.00007 -0.00228 0.00016 -0.00211 2.09001 A22 1.93998 0.00004 -0.00066 -0.00021 -0.00088 1.93910 A23 1.94337 0.00006 0.00098 -0.00024 0.00073 1.94410 A24 1.94700 0.00016 0.00105 -0.00021 0.00085 1.94785 A25 1.85824 -0.00006 0.00015 0.00040 0.00055 1.85879 A26 1.87118 -0.00012 -0.00140 0.00015 -0.00125 1.86993 A27 1.90039 -0.00009 -0.00024 0.00016 -0.00008 1.90030 A28 1.89265 0.00225 0.00183 0.00080 0.00263 1.89527 A29 1.76372 -0.00029 -0.00033 0.00055 0.00022 1.76394 A30 1.90222 -0.00025 -0.00212 0.00035 -0.00178 1.90044 A31 1.75957 0.00031 0.00152 0.00184 0.00336 1.76293 D1 -1.06236 -0.00009 -0.02764 0.00861 -0.01902 -1.08138 D2 1.06954 -0.00037 -0.02583 0.00803 -0.01780 1.05174 D3 -3.09246 0.00053 -0.02591 0.01009 -0.01582 -3.10828 D4 -3.14100 -0.00013 -0.02579 0.00731 -0.01848 3.12370 D5 -1.00910 -0.00042 -0.02399 0.00673 -0.01726 -1.02636 D6 1.11209 0.00048 -0.02407 0.00879 -0.01528 1.09681 D7 1.02306 -0.00014 -0.02476 0.00742 -0.01735 1.00571 D8 -3.12822 -0.00042 -0.02296 0.00684 -0.01612 3.13884 D9 -1.00704 0.00048 -0.02303 0.00890 -0.01414 -1.02118 D10 -0.17097 0.00016 0.04530 0.02434 0.06964 -0.10133 D11 -2.33186 0.00034 0.04895 0.02041 0.06936 -2.26250 D12 1.87638 -0.00030 0.03892 0.02099 0.05990 1.93628 D13 1.97106 -0.00020 0.04578 0.02335 0.06913 2.04019 D14 -0.18983 -0.00002 0.04943 0.01941 0.06885 -0.12098 D15 -2.26478 -0.00067 0.03941 0.01999 0.05939 -2.20538 D16 -2.23990 0.00022 0.04512 0.02261 0.06773 -2.17216 D17 1.88240 0.00040 0.04878 0.01867 0.06745 1.94985 D18 -0.19255 -0.00024 0.03875 0.01925 0.05800 -0.13455 D19 2.98913 -0.00069 -0.03667 -0.01138 -0.04805 2.94107 D20 0.93420 -0.00053 -0.03747 -0.01047 -0.04794 0.88626 D21 -1.14924 -0.00144 -0.04054 -0.01069 -0.05123 -1.20047 D22 -0.35741 -0.00018 -0.01916 -0.00763 -0.02679 -0.38420 D23 2.96190 -0.00020 -0.00993 -0.00999 -0.01992 2.94197 D24 -2.51189 -0.00016 -0.01680 -0.01111 -0.02790 -2.53979 D25 0.80742 -0.00018 -0.00757 -0.01347 -0.02104 0.78638 D26 1.77002 0.00023 -0.01489 -0.00756 -0.02245 1.74757 D27 -1.19386 0.00021 -0.00566 -0.00992 -0.01558 -1.20944 D28 -1.18464 0.00005 -0.01030 -0.01310 -0.02341 -1.20805 D29 0.89389 -0.00012 -0.01387 -0.01387 -0.02774 0.86615 D30 2.93837 -0.00041 -0.01480 -0.01386 -0.02865 2.90972 D31 1.45029 0.00000 0.00637 0.00304 0.00941 1.45970 D32 -0.61841 0.00001 0.00598 0.00283 0.00881 -0.60960 D33 -2.74546 -0.00002 0.00486 0.00294 0.00780 -2.73766 D34 -1.51099 -0.00001 0.01551 0.00073 0.01624 -1.49475 D35 2.70349 0.00000 0.01512 0.00052 0.01564 2.71913 D36 0.57644 -0.00004 0.01400 0.00063 0.01463 0.59107 D37 1.41172 0.00066 0.01495 0.00176 0.01670 1.42842 D38 1.49790 -0.00096 -0.03303 -0.01981 -0.05283 1.44506 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.174125 0.001800 NO RMS Displacement 0.048781 0.001200 NO Predicted change in Energy=-1.282183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.613557 2.636553 -1.161683 2 6 0 1.319223 1.847857 -0.902746 3 1 0 1.527327 1.271424 -1.803737 4 1 0 2.240160 2.307991 -0.550786 5 6 0 0.717050 0.968184 0.173313 6 1 0 0.530650 1.554129 1.075548 7 6 0 -0.607178 0.287259 -0.277810 8 1 0 -0.896839 0.666702 -1.263464 9 6 0 -1.724194 0.453235 0.680722 10 1 0 -1.486887 0.676866 1.712424 11 6 0 -3.111350 0.093565 0.307081 12 1 0 -3.292304 -0.978904 0.446489 13 1 0 -3.308241 0.306974 -0.745017 14 1 0 -3.841625 0.624396 0.917180 15 8 0 1.710078 -0.000546 0.484520 16 8 0 1.317765 -0.688798 1.666847 17 1 0 0.697622 -1.339769 1.305975 18 8 0 -0.425755 -1.134367 -0.434157 19 8 0 0.413625 -1.371435 -1.563269 20 1 0 1.289934 -1.249097 -1.171044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089520 0.000000 3 H 1.763743 1.089664 0.000000 4 H 1.768329 1.087991 1.775526 0.000000 5 C 2.139247 1.514707 2.158062 2.153895 0.000000 6 H 2.486708 2.149830 3.059995 2.477033 1.091835 7 C 2.791166 2.556762 2.802347 3.502172 1.555877 8 H 2.484344 2.536961 2.556201 3.611440 2.181709 9 C 3.691397 3.703340 4.173052 4.546738 2.546038 10 H 4.063585 4.010559 4.669301 4.655487 2.703899 11 C 4.743309 4.916421 5.230701 5.854765 3.929313 12 H 5.559990 5.574692 5.775495 6.512019 4.465501 13 H 4.580507 4.879818 5.043191 5.901402 4.181327 14 H 5.312164 5.607436 6.053733 6.479006 4.631744 15 O 3.296457 2.343899 2.624390 2.584992 1.421757 16 O 4.422041 3.610738 3.991408 3.840501 2.310215 17 H 4.680548 3.927568 4.144520 4.374143 2.570982 18 O 3.978605 3.486859 3.387936 4.355518 2.468957 19 O 4.033015 3.408847 2.877996 4.230783 2.929437 20 H 3.944090 3.108692 2.609536 3.733701 2.655528 6 7 8 9 10 6 H 0.000000 7 C 2.175130 0.000000 8 H 2.880317 1.095168 0.000000 9 C 2.540113 1.481234 2.123662 0.000000 10 H 2.290340 2.210591 3.033837 1.082005 0.000000 11 C 3.998494 2.578855 2.774735 1.480936 2.225783 12 H 4.628925 3.055761 3.371974 2.136553 2.757480 13 H 4.427972 2.741242 2.492599 2.136195 3.081098 14 H 4.472838 3.464579 3.664527 2.137457 2.485952 15 O 2.038965 2.456350 3.208844 3.469673 3.491020 16 O 2.449470 2.905131 3.915172 3.395614 3.119806 17 H 2.907855 2.618797 3.629083 3.077499 3.000683 18 O 3.228302 1.441659 2.038019 2.334391 3.002395 19 O 3.941570 2.333605 2.441558 3.596552 4.305537 20 H 3.671752 2.599479 2.908746 3.925804 4.442348 11 12 13 14 15 11 C 0.000000 12 H 1.096526 0.000000 13 H 1.091430 1.753117 0.000000 14 H 1.089634 1.758941 1.774303 0.000000 15 O 4.825610 5.097299 5.175891 5.603495 0.000000 16 O 4.698736 4.777675 5.311175 5.376410 1.423200 17 H 4.190526 4.097371 4.792209 4.961237 1.869057 18 O 3.044614 3.002800 3.237719 4.072779 2.586755 19 O 4.250869 4.234043 4.163998 5.314426 2.784522 20 H 4.833105 4.866860 4.872994 5.848381 2.115725 16 17 18 19 20 16 O 0.000000 17 H 0.968798 0.000000 18 O 2.766335 2.081400 0.000000 19 O 3.423026 2.883438 1.426764 0.000000 20 H 2.892807 2.548466 1.870763 0.967845 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.923091 2.539195 -1.100207 2 6 0 1.544754 1.693083 -0.809204 3 1 0 1.754161 1.104691 -1.702127 4 1 0 2.479728 2.072969 -0.402711 5 6 0 0.811795 0.862905 0.224195 6 1 0 0.624708 1.458949 1.119647 7 6 0 -0.537310 0.297227 -0.305592 8 1 0 -0.738525 0.703423 -1.302543 9 6 0 -1.688537 0.552651 0.590784 10 1 0 -1.491602 0.751615 1.635946 11 6 0 -3.077753 0.312076 0.137601 12 1 0 -3.355218 -0.741958 0.257586 13 1 0 -3.196816 0.545295 -0.921952 14 1 0 -3.794179 0.899957 0.710692 15 8 0 1.701388 -0.186916 0.581815 16 8 0 1.187259 -0.844367 1.734606 17 1 0 0.536108 -1.439618 1.334299 18 8 0 -0.466827 -1.133997 -0.463740 19 8 0 0.411800 -1.436312 -1.546457 20 1 0 1.271889 -1.389438 -1.105124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530383 1.1575974 1.1202030 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 514.3363482235 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 = 514.3244756933 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.012122 -0.014365 -0.010160 Ang= -2.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837495041 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000107899 0.000068864 -0.000000757 2 6 0.000065687 0.000011106 0.000048162 3 1 0.000055004 -0.000089417 -0.000176478 4 1 0.000131609 0.000076442 0.000012925 5 6 0.000164523 -0.000107381 0.000156050 6 1 0.000062060 0.000152346 0.000180044 7 6 0.000000246 -0.000264777 0.000015054 8 1 -0.000167150 0.000052771 -0.000187833 9 6 -0.000057447 0.000065465 -0.000094031 10 1 0.000061885 0.000041308 0.000161263 11 6 0.000027388 0.000061115 0.000023904 12 1 -0.000036765 -0.000171273 -0.000002949 13 1 -0.000048429 0.000031406 -0.000137003 14 1 -0.000111201 0.000040227 0.000079688 15 8 0.000007977 -0.000085112 0.000445656 16 8 0.000288621 0.000450594 -0.000344484 17 1 -0.000360074 -0.000214820 -0.000206526 18 8 0.000493877 -0.000262236 -0.000479959 19 8 -0.000777229 0.000146960 0.000262472 20 1 0.000307317 -0.000003586 0.000244802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777229 RMS 0.000211933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703876 RMS 0.000160251 Search for a local minimum. Step number 14 out of a maximum of 98 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 9 10 11 12 13 14 DE= -1.06D-04 DEPred=-1.28D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4090D-02 7.2322D-01 Trust test= 8.27D-01 RLast= 2.41D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00181 0.00414 0.00824 0.00894 0.00963 Eigenvalues --- 0.01398 0.02227 0.03333 0.04195 0.04376 Eigenvalues --- 0.04707 0.05605 0.05780 0.06135 0.07143 Eigenvalues --- 0.07208 0.07319 0.08517 0.09208 0.15686 Eigenvalues --- 0.15881 0.15990 0.15997 0.16001 0.16039 Eigenvalues --- 0.16048 0.16211 0.16659 0.18066 0.20281 Eigenvalues --- 0.21126 0.21941 0.23911 0.28024 0.28764 Eigenvalues --- 0.30424 0.32830 0.33331 0.33507 0.33761 Eigenvalues --- 0.33982 0.34019 0.34077 0.34135 0.34180 Eigenvalues --- 0.34338 0.34935 0.37290 0.37526 0.38307 Eigenvalues --- 0.42119 0.44638 0.50962 0.51861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.94775712D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.67566 0.14375 0.08047 0.10012 Iteration 1 RMS(Cart)= 0.00355213 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05889 0.00012 0.00028 0.00002 0.00030 2.05919 R2 2.05917 0.00021 0.00046 -0.00002 0.00045 2.05962 R3 2.05601 0.00014 0.00032 0.00002 0.00035 2.05635 R4 2.86238 0.00019 0.00023 0.00020 0.00043 2.86281 R5 2.06327 0.00022 0.00035 0.00024 0.00059 2.06386 R6 2.94018 0.00040 0.00214 -0.00048 0.00166 2.94184 R7 2.68673 -0.00017 -0.00015 -0.00013 -0.00027 2.68646 R8 2.06957 0.00023 0.00053 0.00010 0.00063 2.07020 R9 2.79913 0.00016 0.00035 0.00017 0.00052 2.79965 R10 2.72434 0.00012 -0.00061 0.00042 -0.00019 2.72415 R11 2.04469 0.00018 0.00036 0.00003 0.00039 2.04508 R12 2.79856 0.00017 0.00045 -0.00002 0.00043 2.79899 R13 2.07213 0.00018 0.00043 0.00001 0.00044 2.07258 R14 2.06250 0.00014 0.00033 0.00004 0.00037 2.06287 R15 2.05911 0.00014 0.00034 -0.00002 0.00032 2.05943 R16 2.68946 -0.00056 -0.00080 -0.00043 -0.00123 2.68822 R17 1.83076 0.00045 0.00038 0.00031 0.00069 1.83145 R18 2.69619 -0.00070 -0.00106 -0.00076 -0.00183 2.69437 R19 1.82896 0.00038 0.00060 0.00002 0.00062 1.82958 A1 1.88612 0.00001 -0.00021 0.00014 -0.00007 1.88605 A2 1.89544 0.00000 0.00016 -0.00017 -0.00001 1.89543 A3 1.90896 -0.00008 -0.00020 -0.00024 -0.00044 1.90852 A4 1.90663 -0.00004 -0.00030 0.00019 -0.00012 1.90651 A5 1.93489 0.00003 -0.00013 0.00034 0.00020 1.93510 A6 1.93083 0.00007 0.00068 -0.00026 0.00041 1.93125 A7 1.92117 -0.00005 0.00028 -0.00055 -0.00027 1.92089 A8 1.96768 0.00011 0.00007 -0.00001 0.00007 1.96774 A9 1.84786 0.00007 0.00003 0.00004 0.00007 1.84793 A10 1.90621 0.00003 0.00000 0.00026 0.00026 1.90647 A11 1.87971 0.00002 0.00018 -0.00012 0.00005 1.87976 A12 1.93878 -0.00018 -0.00054 0.00036 -0.00019 1.93859 A13 1.91180 0.00009 -0.00015 0.00044 0.00029 1.91209 A14 1.98796 -0.00003 -0.00052 0.00033 -0.00019 1.98777 A15 1.93468 -0.00001 -0.00002 0.00021 0.00019 1.93487 A16 1.92211 -0.00005 -0.00061 -0.00017 -0.00078 1.92133 A17 1.85182 -0.00002 0.00078 -0.00058 0.00020 1.85202 A18 1.84998 0.00002 0.00063 -0.00033 0.00029 1.85028 A19 2.06553 -0.00006 0.00017 -0.00031 -0.00014 2.06539 A20 2.11283 0.00005 -0.00020 0.00013 -0.00007 2.11276 A21 2.09001 0.00000 -0.00018 0.00024 0.00007 2.09008 A22 1.93910 0.00000 0.00001 0.00000 0.00001 1.93912 A23 1.94410 0.00003 0.00011 0.00004 0.00014 1.94424 A24 1.94785 0.00003 0.00011 0.00003 0.00014 1.94799 A25 1.85879 -0.00002 -0.00009 -0.00009 -0.00018 1.85861 A26 1.86993 -0.00002 -0.00011 0.00001 -0.00010 1.86983 A27 1.90030 -0.00002 -0.00005 0.00000 -0.00004 1.90026 A28 1.89527 -0.00049 -0.00027 0.00013 -0.00014 1.89513 A29 1.76394 -0.00010 0.00000 0.00021 0.00020 1.76415 A30 1.90044 -0.00007 0.00000 0.00009 0.00009 1.90053 A31 1.76293 -0.00016 -0.00035 0.00023 -0.00011 1.76282 D1 -1.08138 -0.00002 -0.00381 0.00293 -0.00088 -1.08226 D2 1.05174 0.00005 -0.00356 0.00287 -0.00070 1.05105 D3 -3.10828 -0.00006 -0.00417 0.00333 -0.00084 -3.10912 D4 3.12370 0.00000 -0.00334 0.00270 -0.00064 3.12306 D5 -1.02636 0.00007 -0.00309 0.00263 -0.00046 -1.02682 D6 1.09681 -0.00004 -0.00370 0.00309 -0.00060 1.09621 D7 1.00571 -0.00002 -0.00332 0.00241 -0.00091 1.00481 D8 3.13884 0.00005 -0.00307 0.00235 -0.00073 3.13811 D9 -1.02118 -0.00006 -0.00368 0.00281 -0.00087 -1.02205 D10 -0.10133 -0.00002 -0.00368 -0.00043 -0.00411 -0.10544 D11 -2.26250 0.00001 -0.00239 -0.00079 -0.00318 -2.26569 D12 1.93628 0.00001 -0.00283 -0.00074 -0.00357 1.93271 D13 2.04019 0.00001 -0.00328 -0.00095 -0.00423 2.03596 D14 -0.12098 0.00003 -0.00200 -0.00131 -0.00330 -0.12429 D15 -2.20538 0.00004 -0.00243 -0.00126 -0.00369 -2.20908 D16 -2.17216 -0.00005 -0.00340 -0.00072 -0.00411 -2.17628 D17 1.94985 -0.00003 -0.00211 -0.00108 -0.00319 1.94666 D18 -0.13455 -0.00002 -0.00255 -0.00103 -0.00358 -0.13813 D19 2.94107 0.00012 0.00287 0.00158 0.00445 2.94553 D20 0.88626 0.00014 0.00245 0.00226 0.00471 0.89097 D21 -1.20047 0.00020 0.00266 0.00181 0.00447 -1.19600 D22 -0.38420 0.00002 0.00102 0.00067 0.00168 -0.38252 D23 2.94197 0.00004 0.00224 0.00031 0.00255 2.94452 D24 -2.53979 -0.00003 0.00206 -0.00003 0.00204 -2.53776 D25 0.78638 -0.00002 0.00328 -0.00038 0.00290 0.78928 D26 1.74757 0.00001 0.00112 0.00090 0.00202 1.74959 D27 -1.20944 0.00002 0.00234 0.00055 0.00288 -1.20656 D28 -1.20805 -0.00004 0.00063 0.00122 0.00185 -1.20620 D29 0.86615 0.00006 0.00091 0.00152 0.00242 0.86857 D30 2.90972 0.00000 0.00087 0.00090 0.00177 2.91148 D31 1.45970 -0.00003 -0.00043 -0.00205 -0.00248 1.45721 D32 -0.60960 -0.00002 -0.00039 -0.00197 -0.00236 -0.61196 D33 -2.73766 -0.00003 -0.00049 -0.00202 -0.00250 -2.74017 D34 -1.49475 -0.00001 0.00077 -0.00236 -0.00159 -1.49634 D35 2.71913 0.00000 0.00081 -0.00227 -0.00146 2.71767 D36 0.59107 -0.00001 0.00072 -0.00232 -0.00161 0.58947 D37 1.42842 -0.00019 -0.00406 -0.00118 -0.00524 1.42318 D38 1.44506 0.00013 0.00735 -0.00303 0.00432 1.44938 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.015360 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-4.682787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.616572 2.635476 -1.164617 2 6 0 1.321963 1.847044 -0.903468 3 1 0 1.531100 1.268998 -1.803473 4 1 0 2.242734 2.307782 -0.551297 5 6 0 0.717758 0.969429 0.173453 6 1 0 0.531109 1.557302 1.074762 7 6 0 -0.607327 0.288531 -0.278227 8 1 0 -0.898211 0.669691 -1.263227 9 6 0 -1.724062 0.453518 0.681228 10 1 0 -1.486082 0.677645 1.712883 11 6 0 -3.111105 0.091180 0.308846 12 1 0 -3.289474 -0.982135 0.446918 13 1 0 -3.310032 0.305576 -0.742871 14 1 0 -3.842002 0.619427 0.920745 15 8 0 1.709365 0.000256 0.487137 16 8 0 1.312212 -0.689432 1.666221 17 1 0 0.689494 -1.336858 1.302441 18 8 0 -0.426000 -1.132758 -0.436811 19 8 0 0.414194 -1.367990 -1.564481 20 1 0 1.290408 -1.250463 -1.169774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089679 0.000000 3 H 1.764018 1.089901 0.000000 4 H 1.768600 1.088174 1.775793 0.000000 5 C 2.139248 1.514936 2.158588 2.154531 0.000000 6 H 2.486882 2.150068 3.060611 2.477286 1.092149 7 C 2.791373 2.557742 2.803668 3.503539 1.556755 8 H 2.483667 2.538653 2.559802 3.613270 2.182945 9 C 3.694138 3.705596 4.175503 4.548943 2.546857 10 H 4.066235 4.012219 4.670958 4.657030 2.704051 11 C 4.747643 4.919843 5.234425 5.858050 3.930629 12 H 5.562495 5.576123 5.776659 6.513471 4.465567 13 H 4.585251 4.884393 5.048724 5.905822 4.183712 14 H 5.319029 5.612604 6.059169 6.483938 4.633827 15 O 3.296494 2.344032 2.624572 2.586021 1.421611 16 O 4.421829 3.610693 3.990255 3.842727 2.309448 17 H 4.676658 3.924701 4.140711 4.374048 2.567951 18 O 3.976964 3.486024 3.386212 4.355750 2.469776 19 O 4.028472 3.405500 2.873726 4.228641 2.928497 20 H 3.943933 3.109094 2.609060 3.735044 2.657087 6 7 8 9 10 6 H 0.000000 7 C 2.176326 0.000000 8 H 2.880452 1.095500 0.000000 9 C 2.541456 1.481510 2.123598 0.000000 10 H 2.291300 2.210914 3.033627 1.082210 0.000000 11 C 4.000232 2.579245 2.775425 1.481164 2.226199 12 H 4.630311 3.055215 3.372130 2.136941 2.758580 13 H 4.430008 2.742408 2.494039 2.136644 3.081552 14 H 4.475201 3.465566 3.665810 2.137888 2.486208 15 O 2.039113 2.456816 3.211133 3.468651 3.488867 16 O 2.451073 2.902055 3.913420 3.390502 3.114727 17 H 2.907419 2.611924 3.623492 3.068648 2.993295 18 O 3.230686 1.441559 2.038325 2.334791 3.003751 19 O 3.941650 2.332813 2.442398 3.596282 4.305437 20 H 3.673966 2.600915 2.913037 3.926422 4.442546 11 12 13 14 15 11 C 0.000000 12 H 1.096761 0.000000 13 H 1.091625 1.753346 0.000000 14 H 1.089805 1.759205 1.774574 0.000000 15 O 4.824623 5.094615 5.176919 5.602594 0.000000 16 O 4.692287 4.769475 5.306497 5.369801 1.422547 17 H 4.179841 4.085331 4.783001 4.950474 1.868885 18 O 3.043652 3.000525 3.237301 4.072122 2.587892 19 O 4.250443 4.232229 4.164820 5.314262 2.785445 20 H 4.833181 4.864259 4.875198 5.848794 2.117824 16 17 18 19 20 16 O 0.000000 17 H 0.969162 0.000000 18 O 2.764175 2.076290 0.000000 19 O 3.421157 2.880278 1.425798 0.000000 20 H 2.891038 2.545664 1.870066 0.968173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.931794 2.535228 -1.103313 2 6 0 1.551395 1.688646 -0.808706 3 1 0 1.761947 1.097638 -1.699920 4 1 0 2.486268 2.067996 -0.400995 5 6 0 0.813877 0.862499 0.225015 6 1 0 0.626454 1.461373 1.118890 7 6 0 -0.536187 0.298622 -0.306827 8 1 0 -0.736541 0.706267 -1.303724 9 6 0 -1.688095 0.555387 0.588747 10 1 0 -1.491559 0.755188 1.634038 11 6 0 -3.077247 0.313950 0.135084 12 1 0 -3.353903 -0.740638 0.254205 13 1 0 -3.196484 0.547797 -0.924513 14 1 0 -3.794494 0.900779 0.708552 15 8 0 1.699791 -0.188763 0.586931 16 8 0 1.178350 -0.845664 1.735939 17 1 0 0.524742 -1.436431 1.332126 18 8 0 -0.467608 -1.132462 -0.466158 19 8 0 0.412905 -1.435085 -1.545980 20 1 0 1.271820 -1.394019 -1.101079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538062 1.1576422 1.1210269 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 514.3921605600 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 = 514.3802841691 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000090 0.000846 0.000779 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837500826 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017425 0.000015210 0.000015880 2 6 0.000016876 -0.000007600 -0.000028987 3 1 0.000006166 -0.000021245 -0.000026324 4 1 0.000022332 0.000008523 0.000011190 5 6 -0.000032463 -0.000064950 0.000033841 6 1 0.000004499 0.000028614 0.000026922 7 6 0.000027658 0.000124291 0.000040647 8 1 -0.000019447 -0.000008853 -0.000032951 9 6 -0.000021270 -0.000012001 -0.000026267 10 1 0.000014704 0.000020674 0.000022467 11 6 0.000008170 0.000022052 0.000024168 12 1 0.000000162 -0.000029497 -0.000022210 13 1 -0.000010864 0.000017183 -0.000025593 14 1 -0.000011963 -0.000001856 0.000012252 15 8 0.000000277 -0.000036404 0.000076662 16 8 0.000040175 0.000096723 -0.000023422 17 1 -0.000095430 -0.000050508 -0.000076851 18 8 0.000162472 -0.000144905 -0.000071490 19 8 -0.000140351 0.000033727 0.000055198 20 1 0.000045721 0.000010821 0.000014867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162472 RMS 0.000050438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197288 RMS 0.000044990 Search for a local minimum. Step number 15 out of a maximum of 98 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 9 10 11 12 13 14 15 DE= -5.78D-06 DEPred=-4.68D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.4142D-01 5.3655D-02 Trust test= 1.24D+00 RLast= 1.79D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00178 0.00412 0.00809 0.00879 0.00961 Eigenvalues --- 0.01439 0.02130 0.03448 0.04215 0.04382 Eigenvalues --- 0.04735 0.05599 0.05781 0.06209 0.07148 Eigenvalues --- 0.07305 0.07379 0.08587 0.09130 0.15676 Eigenvalues --- 0.15865 0.15970 0.15993 0.15997 0.16043 Eigenvalues --- 0.16090 0.16217 0.16666 0.18096 0.20013 Eigenvalues --- 0.20708 0.21851 0.24241 0.27990 0.28746 Eigenvalues --- 0.30501 0.32274 0.33279 0.33494 0.33758 Eigenvalues --- 0.33928 0.34013 0.34077 0.34135 0.34181 Eigenvalues --- 0.34321 0.34911 0.35797 0.37380 0.38040 Eigenvalues --- 0.41368 0.43556 0.50546 0.51108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.09124313D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13372 -0.18309 0.04556 0.00534 -0.00152 Iteration 1 RMS(Cart)= 0.00448381 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00002 0.00003 0.00004 0.00007 2.05926 R2 2.05962 0.00004 0.00003 0.00003 0.00006 2.05967 R3 2.05635 0.00002 0.00004 0.00005 0.00009 2.05644 R4 2.86281 0.00004 0.00005 0.00013 0.00018 2.86300 R5 2.06386 0.00004 0.00006 0.00014 0.00019 2.06406 R6 2.94184 -0.00006 0.00023 -0.00047 -0.00023 2.94161 R7 2.68646 -0.00005 -0.00005 -0.00005 -0.00010 2.68636 R8 2.07020 0.00003 0.00009 0.00006 0.00015 2.07034 R9 2.79965 0.00002 0.00005 0.00013 0.00017 2.79982 R10 2.72415 0.00011 -0.00010 0.00037 0.00027 2.72442 R11 2.04508 0.00003 0.00002 0.00004 0.00006 2.04514 R12 2.79899 0.00001 0.00003 0.00002 0.00005 2.79904 R13 2.07258 0.00003 0.00005 0.00005 0.00009 2.07267 R14 2.06287 0.00003 0.00006 0.00006 0.00012 2.06299 R15 2.05943 0.00001 0.00003 0.00001 0.00003 2.05947 R16 2.68822 -0.00009 0.00001 -0.00028 -0.00027 2.68795 R17 1.83145 0.00012 0.00007 0.00018 0.00025 1.83170 R18 2.69437 -0.00012 -0.00005 -0.00037 -0.00042 2.69394 R19 1.82958 0.00005 0.00008 0.00000 0.00009 1.82967 A1 1.88605 0.00001 -0.00004 0.00011 0.00007 1.88612 A2 1.89543 0.00001 -0.00002 -0.00007 -0.00009 1.89534 A3 1.90852 -0.00002 -0.00005 -0.00018 -0.00023 1.90829 A4 1.90651 0.00000 0.00002 0.00008 0.00010 1.90661 A5 1.93510 0.00000 0.00011 0.00014 0.00024 1.93534 A6 1.93125 0.00001 -0.00002 -0.00007 -0.00009 1.93115 A7 1.92089 -0.00001 -0.00005 -0.00010 -0.00015 1.92074 A8 1.96774 0.00003 0.00025 -0.00007 0.00018 1.96793 A9 1.84793 0.00006 -0.00013 0.00004 -0.00009 1.84784 A10 1.90647 0.00001 -0.00013 0.00009 -0.00003 1.90644 A11 1.87976 0.00001 0.00021 0.00022 0.00042 1.88019 A12 1.93859 -0.00010 -0.00015 -0.00017 -0.00032 1.93827 A13 1.91209 0.00005 0.00000 0.00020 0.00020 1.91229 A14 1.98777 -0.00001 -0.00007 0.00020 0.00014 1.98791 A15 1.93487 -0.00008 0.00007 -0.00043 -0.00035 1.93452 A16 1.92133 -0.00001 -0.00008 0.00010 0.00002 1.92135 A17 1.85202 0.00000 0.00039 -0.00022 0.00017 1.85219 A18 1.85028 0.00005 -0.00029 0.00010 -0.00019 1.85009 A19 2.06539 -0.00002 0.00002 -0.00017 -0.00014 2.06525 A20 2.11276 0.00002 -0.00010 0.00007 -0.00003 2.11273 A21 2.09008 0.00001 0.00010 0.00011 0.00022 2.09030 A22 1.93912 0.00000 0.00004 0.00001 0.00005 1.93917 A23 1.94424 0.00000 -0.00001 0.00001 -0.00001 1.94424 A24 1.94799 0.00000 -0.00002 0.00004 0.00002 1.94801 A25 1.85861 -0.00001 -0.00005 -0.00009 -0.00014 1.85846 A26 1.86983 0.00000 0.00004 0.00005 0.00009 1.86992 A27 1.90026 0.00000 0.00000 -0.00002 -0.00002 1.90024 A28 1.89513 -0.00020 -0.00014 -0.00010 -0.00024 1.89490 A29 1.76415 -0.00007 0.00001 -0.00052 -0.00051 1.76364 A30 1.90053 -0.00007 0.00009 0.00003 0.00012 1.90065 A31 1.76282 0.00001 -0.00018 0.00027 0.00009 1.76291 D1 -1.08226 0.00001 0.00068 0.00150 0.00218 -1.08008 D2 1.05105 0.00004 0.00066 0.00150 0.00215 1.05320 D3 -3.10912 -0.00003 0.00054 0.00127 0.00181 -3.10731 D4 3.12306 0.00001 0.00070 0.00139 0.00209 3.12516 D5 -1.02682 0.00004 0.00067 0.00139 0.00207 -1.02475 D6 1.09621 -0.00003 0.00055 0.00116 0.00172 1.09792 D7 1.00481 0.00000 0.00061 0.00125 0.00186 1.00667 D8 3.13811 0.00003 0.00058 0.00125 0.00184 3.13995 D9 -1.02205 -0.00004 0.00047 0.00103 0.00149 -1.02056 D10 -0.10544 0.00000 -0.00381 -0.00204 -0.00585 -0.11129 D11 -2.26569 -0.00002 -0.00365 -0.00248 -0.00612 -2.27181 D12 1.93271 -0.00002 -0.00328 -0.00244 -0.00572 1.92699 D13 2.03596 0.00002 -0.00379 -0.00215 -0.00594 2.03002 D14 -0.12429 0.00000 -0.00364 -0.00258 -0.00622 -0.13050 D15 -2.20908 0.00000 -0.00327 -0.00254 -0.00581 -2.21489 D16 -2.17628 -0.00002 -0.00371 -0.00193 -0.00563 -2.18191 D17 1.94666 -0.00004 -0.00355 -0.00236 -0.00591 1.94075 D18 -0.13813 -0.00005 -0.00319 -0.00232 -0.00551 -0.14364 D19 2.94553 0.00005 0.00278 0.00083 0.00361 2.94913 D20 0.89097 0.00003 0.00280 0.00082 0.00362 0.89459 D21 -1.19600 0.00007 0.00291 0.00067 0.00358 -1.19242 D22 -0.38252 0.00004 0.00147 0.00047 0.00194 -0.38058 D23 2.94452 0.00004 0.00129 0.00037 0.00166 2.94618 D24 -2.53776 -0.00001 0.00158 -0.00002 0.00156 -2.53619 D25 0.78928 -0.00001 0.00140 -0.00012 0.00128 0.79057 D26 1.74959 -0.00003 0.00132 0.00013 0.00145 1.75104 D27 -1.20656 -0.00003 0.00114 0.00003 0.00117 -1.20538 D28 -1.20620 -0.00004 0.00141 0.00007 0.00147 -1.20473 D29 0.86857 -0.00003 0.00168 -0.00005 0.00162 0.87019 D30 2.91148 -0.00002 0.00163 0.00001 0.00164 2.91313 D31 1.45721 -0.00002 -0.00077 -0.00221 -0.00298 1.45423 D32 -0.61196 -0.00001 -0.00073 -0.00211 -0.00283 -0.61479 D33 -2.74017 -0.00002 -0.00070 -0.00212 -0.00282 -2.74299 D34 -1.49634 -0.00002 -0.00094 -0.00228 -0.00323 -1.49957 D35 2.71767 -0.00001 -0.00090 -0.00218 -0.00308 2.71459 D36 0.58947 -0.00001 -0.00087 -0.00219 -0.00307 0.58640 D37 1.42318 -0.00005 -0.00138 0.00145 0.00006 1.42324 D38 1.44938 -0.00001 0.00299 -0.00019 0.00279 1.45217 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014972 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-9.494344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.621719 2.634670 -1.167997 2 6 0 1.324853 1.844786 -0.905011 3 1 0 1.533054 1.264542 -1.803854 4 1 0 2.246598 2.303784 -0.552966 5 6 0 0.717414 0.970998 0.173338 6 1 0 0.529907 1.561877 1.072624 7 6 0 -0.607670 0.290543 -0.278589 8 1 0 -0.899726 0.673496 -1.262631 9 6 0 -1.723754 0.452709 0.682246 10 1 0 -1.484931 0.676389 1.713837 11 6 0 -3.110598 0.088500 0.310847 12 1 0 -3.286239 -0.985805 0.445065 13 1 0 -3.311812 0.306354 -0.739789 14 1 0 -3.841723 0.612756 0.925929 15 8 0 1.706982 0.001177 0.491189 16 8 0 1.304289 -0.687777 1.668648 17 1 0 0.682589 -1.334709 1.301903 18 8 0 -0.425446 -1.130466 -0.439945 19 8 0 0.415542 -1.363088 -1.567281 20 1 0 1.291569 -1.248514 -1.171179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089714 0.000000 3 H 1.764114 1.089931 0.000000 4 H 1.768609 1.088222 1.775919 0.000000 5 C 2.139192 1.515033 2.158871 2.154586 0.000000 6 H 2.485899 2.150120 3.060856 2.477902 1.092251 7 C 2.792378 2.557874 2.803178 3.503607 1.556632 8 H 2.483939 2.539403 2.561382 3.613975 2.183039 9 C 3.699405 3.708271 4.176909 4.551475 2.546942 10 H 4.071585 4.014773 4.672078 4.659519 2.703749 11 C 4.753962 4.923015 5.236271 5.861161 3.930825 12 H 5.566143 5.576480 5.774711 6.513812 4.464544 13 H 4.590978 4.888020 5.052038 5.909361 4.184521 14 H 5.328694 5.618162 6.063396 6.489558 4.634702 15 O 3.296358 2.343990 2.625559 2.585236 1.421558 16 O 4.421663 3.610819 3.990257 3.843560 2.309092 17 H 4.675476 3.923284 4.138251 4.373248 2.567325 18 O 3.975282 3.483096 3.381129 4.352777 2.469494 19 O 4.022935 3.399398 2.865177 4.222268 2.927258 20 H 3.940536 3.104909 2.602699 3.730025 2.657746 6 7 8 9 10 6 H 0.000000 7 C 2.176269 0.000000 8 H 2.878626 1.095577 0.000000 9 C 2.541975 1.481603 2.123751 0.000000 10 H 2.292338 2.210933 3.033453 1.082243 0.000000 11 C 4.000552 2.579323 2.775970 1.481189 2.226384 12 H 4.631143 3.054091 3.371194 2.137039 2.759961 13 H 4.429444 2.743235 2.495259 2.136710 3.081347 14 H 4.475879 3.466091 3.667265 2.137940 2.485823 15 O 2.039451 2.456401 3.212915 3.465593 3.484120 16 O 2.452725 2.899039 3.911923 3.382712 3.105277 17 H 2.909655 2.608479 3.621248 3.060935 2.985356 18 O 3.232534 1.441704 2.038635 2.334815 3.004333 19 O 3.941776 2.332849 2.443443 3.596398 4.305462 20 H 3.676014 2.602407 2.916206 3.927024 4.442693 11 12 13 14 15 11 C 0.000000 12 H 1.096812 0.000000 13 H 1.091688 1.753342 0.000000 14 H 1.089823 1.759316 1.774628 0.000000 15 O 4.821745 5.090041 5.176556 5.599211 0.000000 16 O 4.683744 4.760139 5.300684 5.359521 1.422402 17 H 4.170848 4.075230 4.776696 4.939977 1.868483 18 O 3.042960 2.998050 3.238127 4.071288 2.587446 19 O 4.250663 4.230256 4.167127 5.314543 2.786814 20 H 4.833537 4.861850 4.877994 5.849177 2.120793 16 17 18 19 20 16 O 0.000000 17 H 0.969296 0.000000 18 O 2.762991 2.074485 0.000000 19 O 3.423032 2.881724 1.425574 0.000000 20 H 2.894685 2.548415 1.869967 0.968218 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.943921 2.530515 -1.107149 2 6 0 1.559051 1.681872 -0.808995 3 1 0 1.768947 1.087575 -1.698211 4 1 0 2.494691 2.058150 -0.400071 5 6 0 0.815317 0.862043 0.225444 6 1 0 0.626896 1.465132 1.116395 7 6 0 -0.534738 0.300471 -0.308496 8 1 0 -0.733701 0.709440 -1.305215 9 6 0 -1.687446 0.557187 0.586215 10 1 0 -1.491592 0.757081 1.631649 11 6 0 -3.076241 0.315868 0.131314 12 1 0 -3.352085 -0.739344 0.247215 13 1 0 -3.195249 0.552596 -0.927733 14 1 0 -3.794231 0.900504 0.706123 15 8 0 1.696433 -0.190904 0.593905 16 8 0 1.166486 -0.844631 1.740651 17 1 0 0.513790 -1.434219 1.333332 18 8 0 -0.467291 -1.130669 -0.469118 19 8 0 0.415583 -1.433277 -1.546718 20 1 0 1.273261 -1.396226 -1.098987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539853 1.1576062 1.1228269 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 514.4732125655 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 = 514.4613296738 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000288 0.001187 0.000825 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837502295 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005648 0.000000693 0.000007703 2 6 0.000006946 0.000014328 -0.000010741 3 1 -0.000004202 -0.000003728 0.000011588 4 1 -0.000000221 -0.000001670 0.000003043 5 6 0.000001913 -0.000018957 -0.000019281 6 1 0.000007846 -0.000011640 -0.000007317 7 6 -0.000024908 0.000089772 0.000035241 8 1 0.000003243 -0.000020162 0.000009152 9 6 0.000003184 -0.000015428 -0.000022232 10 1 -0.000001243 0.000012284 -0.000008388 11 6 -0.000005532 0.000012697 0.000020781 12 1 0.000007385 0.000001012 -0.000025259 13 1 -0.000003186 0.000013214 -0.000002744 14 1 0.000007226 -0.000010542 -0.000005026 15 8 0.000000893 0.000030965 0.000020669 16 8 -0.000025806 -0.000038940 -0.000007453 17 1 0.000028655 0.000015760 0.000028876 18 8 0.000020780 -0.000078431 -0.000043082 19 8 -0.000007534 0.000003801 0.000023950 20 1 -0.000021085 0.000004972 -0.000009479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089772 RMS 0.000022316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071836 RMS 0.000016415 Search for a local minimum. Step number 16 out of a maximum of 98 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 9 10 11 12 13 14 15 16 DE= -1.47D-06 DEPred=-9.49D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.4142D-01 6.4816D-02 Trust test= 1.55D+00 RLast= 2.16D-02 DXMaxT set to 8.41D-02 ITU= 1 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00153 0.00405 0.00720 0.00844 0.00962 Eigenvalues --- 0.01474 0.02215 0.03428 0.04202 0.04373 Eigenvalues --- 0.04748 0.05598 0.05777 0.06219 0.07151 Eigenvalues --- 0.07307 0.07448 0.08656 0.09044 0.15642 Eigenvalues --- 0.15850 0.15979 0.15995 0.15997 0.16074 Eigenvalues --- 0.16087 0.16401 0.16974 0.18142 0.20130 Eigenvalues --- 0.20609 0.21812 0.24028 0.27849 0.28785 Eigenvalues --- 0.30484 0.32218 0.33280 0.33503 0.33752 Eigenvalues --- 0.33968 0.34017 0.34080 0.34131 0.34168 Eigenvalues --- 0.34339 0.34937 0.36338 0.37999 0.38773 Eigenvalues --- 0.42898 0.44350 0.51008 0.51853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.40890002D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14800 -0.10891 -0.01764 -0.00892 -0.01252 Iteration 1 RMS(Cart)= 0.00154624 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R2 2.05967 -0.00001 0.00000 -0.00001 -0.00002 2.05966 R3 2.05644 0.00000 0.00001 0.00001 0.00002 2.05646 R4 2.86300 0.00001 0.00003 0.00006 0.00009 2.86309 R5 2.06406 -0.00001 0.00003 -0.00002 0.00001 2.06407 R6 2.94161 0.00002 -0.00011 0.00004 -0.00006 2.94155 R7 2.68636 0.00001 -0.00002 -0.00004 -0.00005 2.68630 R8 2.07034 -0.00002 0.00001 -0.00003 -0.00001 2.07033 R9 2.79982 -0.00003 0.00002 -0.00006 -0.00004 2.79979 R10 2.72442 0.00007 0.00008 0.00021 0.00029 2.72472 R11 2.04514 0.00000 0.00000 -0.00001 0.00000 2.04514 R12 2.79904 -0.00001 0.00000 -0.00002 -0.00002 2.79902 R13 2.07267 0.00000 0.00000 0.00000 0.00001 2.07268 R14 2.06299 0.00000 0.00001 0.00003 0.00004 2.06303 R15 2.05947 -0.00001 0.00000 -0.00003 -0.00004 2.05943 R16 2.68795 0.00002 -0.00005 0.00002 -0.00003 2.68792 R17 1.83170 -0.00004 0.00004 -0.00009 -0.00004 1.83166 R18 2.69394 -0.00003 -0.00008 -0.00016 -0.00024 2.69370 R19 1.82967 -0.00002 0.00000 -0.00004 -0.00005 1.82962 A1 1.88612 0.00001 0.00002 0.00003 0.00005 1.88617 A2 1.89534 0.00000 -0.00002 -0.00002 -0.00004 1.89530 A3 1.90829 0.00000 -0.00004 -0.00003 -0.00007 1.90823 A4 1.90661 0.00001 0.00002 0.00004 0.00007 1.90667 A5 1.93534 -0.00001 0.00004 -0.00004 0.00001 1.93535 A6 1.93115 0.00000 -0.00003 0.00001 -0.00002 1.93113 A7 1.92074 0.00001 -0.00004 -0.00010 -0.00014 1.92060 A8 1.96793 -0.00002 0.00001 0.00006 0.00007 1.96800 A9 1.84784 -0.00001 0.00001 -0.00002 -0.00001 1.84783 A10 1.90644 0.00000 0.00001 -0.00005 -0.00004 1.90640 A11 1.88019 -0.00002 0.00003 -0.00007 -0.00004 1.88015 A12 1.93827 0.00004 -0.00002 0.00017 0.00015 1.93842 A13 1.91229 0.00000 0.00006 -0.00002 0.00004 1.91233 A14 1.98791 0.00000 0.00004 0.00013 0.00017 1.98808 A15 1.93452 0.00002 -0.00004 0.00008 0.00004 1.93456 A16 1.92135 0.00000 0.00001 -0.00006 -0.00005 1.92130 A17 1.85219 -0.00002 -0.00004 -0.00009 -0.00013 1.85206 A18 1.85009 -0.00001 -0.00003 -0.00006 -0.00009 1.85000 A19 2.06525 0.00000 -0.00004 -0.00003 -0.00007 2.06518 A20 2.11273 -0.00001 0.00001 -0.00005 -0.00004 2.11269 A21 2.09030 0.00001 0.00003 0.00010 0.00014 2.09044 A22 1.93917 0.00000 0.00000 0.00001 0.00001 1.93918 A23 1.94424 0.00000 0.00000 -0.00005 -0.00004 1.94419 A24 1.94801 0.00000 0.00001 0.00004 0.00005 1.94806 A25 1.85846 0.00000 -0.00002 -0.00008 -0.00010 1.85836 A26 1.86992 0.00001 0.00001 0.00010 0.00011 1.87002 A27 1.90024 0.00000 0.00000 -0.00002 -0.00002 1.90022 A28 1.89490 0.00005 -0.00002 0.00010 0.00008 1.89497 A29 1.76364 0.00003 -0.00005 0.00021 0.00016 1.76380 A30 1.90065 -0.00001 0.00003 -0.00002 0.00000 1.90065 A31 1.76291 0.00000 0.00005 -0.00001 0.00004 1.76294 D1 -1.08008 0.00000 0.00043 0.00064 0.00107 -1.07900 D2 1.05320 -0.00001 0.00043 0.00055 0.00097 1.05417 D3 -3.10731 0.00002 0.00041 0.00078 0.00119 -3.10612 D4 3.12516 0.00000 0.00040 0.00064 0.00104 3.12620 D5 -1.02475 -0.00001 0.00040 0.00055 0.00094 -1.02381 D6 1.09792 0.00002 0.00038 0.00078 0.00116 1.09909 D7 1.00667 0.00000 0.00036 0.00060 0.00097 1.00764 D8 3.13995 -0.00001 0.00036 0.00051 0.00087 3.14082 D9 -1.02056 0.00002 0.00034 0.00074 0.00109 -1.01947 D10 -0.11129 0.00000 -0.00043 -0.00111 -0.00154 -0.11283 D11 -2.27181 0.00000 -0.00051 -0.00111 -0.00163 -2.27344 D12 1.92699 -0.00001 -0.00047 -0.00118 -0.00165 1.92533 D13 2.03002 0.00000 -0.00047 -0.00123 -0.00170 2.02832 D14 -0.13050 0.00000 -0.00055 -0.00123 -0.00179 -0.13229 D15 -2.21489 -0.00001 -0.00051 -0.00130 -0.00182 -2.21671 D16 -2.18191 0.00000 -0.00044 -0.00125 -0.00168 -2.18359 D17 1.94075 0.00000 -0.00052 -0.00125 -0.00177 1.93899 D18 -0.14364 -0.00001 -0.00048 -0.00132 -0.00179 -0.14543 D19 2.94913 -0.00001 0.00041 0.00043 0.00084 2.94998 D20 0.89459 0.00000 0.00044 0.00059 0.00103 0.89562 D21 -1.19242 -0.00002 0.00042 0.00059 0.00101 -1.19140 D22 -0.38058 -0.00001 0.00016 -0.00032 -0.00016 -0.38074 D23 2.94618 -0.00001 0.00011 -0.00049 -0.00037 2.94581 D24 -2.53619 -0.00001 0.00005 -0.00034 -0.00029 -2.53649 D25 0.79057 -0.00001 0.00000 -0.00051 -0.00051 0.79006 D26 1.75104 0.00001 0.00011 -0.00018 -0.00007 1.75097 D27 -1.20538 0.00001 0.00006 -0.00034 -0.00028 -1.20566 D28 -1.20473 -0.00001 -0.00002 0.00054 0.00053 -1.20420 D29 0.87019 -0.00001 0.00001 0.00051 0.00052 0.87071 D30 2.91313 -0.00002 -0.00002 0.00037 0.00035 2.91348 D31 1.45423 -0.00002 -0.00046 -0.00205 -0.00251 1.45172 D32 -0.61479 -0.00001 -0.00044 -0.00192 -0.00237 -0.61716 D33 -2.74299 -0.00001 -0.00044 -0.00189 -0.00234 -2.74532 D34 -1.49957 -0.00002 -0.00050 -0.00221 -0.00271 -1.50227 D35 2.71459 -0.00001 -0.00048 -0.00208 -0.00256 2.71203 D36 0.58640 -0.00001 -0.00048 -0.00205 -0.00253 0.58387 D37 1.42324 0.00001 -0.00015 0.00064 0.00049 1.42373 D38 1.45217 -0.00001 0.00011 0.00013 0.00024 1.45242 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005620 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-1.553676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.622971 2.634453 -1.168909 2 6 0 1.325431 1.844056 -0.905657 3 1 0 1.532984 1.263154 -1.804216 4 1 0 2.247610 2.302428 -0.553912 5 6 0 0.717280 0.971377 0.173259 6 1 0 0.529507 1.563272 1.071828 7 6 0 -0.607774 0.290831 -0.278507 8 1 0 -0.900239 0.674061 -1.262312 9 6 0 -1.723703 0.452180 0.682615 10 1 0 -1.484667 0.675280 1.714281 11 6 0 -3.110552 0.088149 0.311108 12 1 0 -3.285344 -0.986698 0.442091 13 1 0 -3.312611 0.309028 -0.738756 14 1 0 -3.841622 0.610060 0.928213 15 8 0 1.706555 0.001789 0.492606 16 8 0 1.302693 -0.686777 1.669872 17 1 0 0.681808 -1.334265 1.302788 18 8 0 -0.425304 -1.130217 -0.440624 19 8 0 0.415823 -1.362092 -1.567848 20 1 0 1.291769 -1.247846 -1.171534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089715 0.000000 3 H 1.764142 1.089923 0.000000 4 H 1.768591 1.088230 1.775962 0.000000 5 C 2.139189 1.515083 2.158915 2.154619 0.000000 6 H 2.485370 2.150066 3.060828 2.478157 1.092257 7 C 2.792868 2.557949 2.802863 3.503653 1.556600 8 H 2.484357 2.539626 2.561497 3.614190 2.183032 9 C 3.700992 3.709063 4.177083 4.552334 2.547039 10 H 4.073485 4.015814 4.672434 4.660708 2.703885 11 C 4.755345 4.923583 5.236187 5.861842 3.930826 12 H 5.566236 5.575736 5.772696 6.513367 4.464004 13 H 4.591453 4.888313 5.052262 5.909642 4.184555 14 H 5.331855 5.619988 6.064577 6.491499 4.635094 15 O 3.296317 2.344001 2.626131 2.584740 1.421530 16 O 4.421681 3.610953 3.990558 3.843622 2.309120 17 H 4.675839 3.923418 4.138184 4.373170 2.567700 18 O 3.975175 3.482474 3.379719 4.352052 2.469625 19 O 4.021745 3.397833 2.862837 4.220452 2.927013 20 H 3.939485 3.103495 2.600691 3.728208 2.657716 6 7 8 9 10 6 H 0.000000 7 C 2.176216 0.000000 8 H 2.878034 1.095570 0.000000 9 C 2.542237 1.481583 2.123692 0.000000 10 H 2.293070 2.210870 3.033424 1.082241 0.000000 11 C 4.000589 2.579268 2.775684 1.481177 2.226459 12 H 4.631630 3.052986 3.369248 2.137041 2.760992 13 H 4.428681 2.743776 2.495375 2.136684 3.081057 14 H 4.476160 3.466390 3.668001 2.137949 2.485436 15 O 2.039404 2.456476 3.213575 3.464913 3.482811 16 O 2.453200 2.898583 3.911840 3.380971 3.102667 17 H 2.910714 2.608535 3.621600 3.059817 2.983489 18 O 3.233273 1.441858 2.038665 2.334842 3.004277 19 O 3.941899 2.332875 2.443623 3.596351 4.305243 20 H 3.676425 2.602554 2.916654 3.926962 4.442402 11 12 13 14 15 11 C 0.000000 12 H 1.096816 0.000000 13 H 1.091709 1.753297 0.000000 14 H 1.089805 1.759373 1.774615 0.000000 15 O 4.821298 5.089077 5.177130 5.598393 0.000000 16 O 4.682251 4.758937 5.300391 5.356848 1.422386 17 H 4.169974 4.074297 4.777415 4.937826 1.868567 18 O 3.043037 2.996600 3.239885 4.071057 2.587890 19 O 4.250764 4.228406 4.169084 5.314654 2.787764 20 H 4.833584 4.860241 4.879700 5.849142 2.122026 16 17 18 19 20 16 O 0.000000 17 H 0.969273 0.000000 18 O 2.763477 2.075287 0.000000 19 O 3.424240 2.883067 1.425446 0.000000 20 H 2.896292 2.549861 1.869868 0.968194 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.946597 2.529358 -1.108422 2 6 0 1.560582 1.680074 -0.809729 3 1 0 1.769722 1.084909 -1.698532 4 1 0 2.496677 2.055396 -0.400944 5 6 0 0.815632 0.861929 0.225242 6 1 0 0.627119 1.466315 1.115300 7 6 0 -0.534516 0.300701 -0.308731 8 1 0 -0.733480 0.709856 -1.305365 9 6 0 -1.687259 0.557242 0.585953 10 1 0 -1.491407 0.756677 1.631473 11 6 0 -3.076030 0.316572 0.130675 12 1 0 -3.351340 -0.739112 0.243548 13 1 0 -3.195322 0.556214 -0.927706 14 1 0 -3.794185 0.899273 0.707204 15 8 0 1.695875 -0.191045 0.595602 16 8 0 1.164282 -0.843829 1.742102 17 1 0 0.512223 -1.433862 1.334462 18 8 0 -0.467326 -1.130558 -0.469785 19 8 0 0.415869 -1.433017 -1.546994 20 1 0 1.273338 -1.396542 -1.098869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537724 1.1574440 1.1232043 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 514.4730847826 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 = 514.4611999136 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000199 0.000174 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837502590 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005980 -0.000003930 0.000002404 2 6 -0.000002451 -0.000000709 0.000002597 3 1 0.000000584 0.000002096 0.000009319 4 1 -0.000004246 -0.000005190 0.000003419 5 6 0.000000291 0.000011221 0.000005101 6 1 -0.000008425 -0.000010377 -0.000004887 7 6 -0.000033712 0.000015634 0.000000593 8 1 0.000010536 -0.000006273 0.000006455 9 6 0.000020380 -0.000000553 0.000000174 10 1 -0.000007272 0.000010453 -0.000008786 11 6 -0.000010224 0.000006669 0.000017532 12 1 0.000007521 0.000003036 -0.000023845 13 1 -0.000003121 0.000012588 -0.000002691 14 1 0.000008393 -0.000009423 -0.000005640 15 8 -0.000008554 -0.000011375 -0.000024788 16 8 -0.000017629 -0.000022395 0.000013045 17 1 0.000027185 0.000016745 0.000008975 18 8 -0.000014326 -0.000001802 0.000023646 19 8 0.000029743 -0.000003837 -0.000018276 20 1 -0.000000653 -0.000002578 -0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033712 RMS 0.000012373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035525 RMS 0.000010100 Search for a local minimum. Step number 17 out of a maximum of 98 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 9 10 11 12 13 14 15 16 17 DE= -2.95D-07 DEPred=-1.55D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.86D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00129 0.00331 0.00448 0.00833 0.00962 Eigenvalues --- 0.01496 0.02300 0.03502 0.04241 0.04380 Eigenvalues --- 0.04753 0.05604 0.05779 0.06297 0.07147 Eigenvalues --- 0.07278 0.07596 0.08658 0.09774 0.15646 Eigenvalues --- 0.15920 0.15982 0.15995 0.16000 0.16080 Eigenvalues --- 0.16101 0.16471 0.17198 0.18506 0.20314 Eigenvalues --- 0.20878 0.22073 0.23933 0.27653 0.29008 Eigenvalues --- 0.30535 0.32450 0.33283 0.33511 0.33740 Eigenvalues --- 0.33965 0.34011 0.34079 0.34130 0.34199 Eigenvalues --- 0.34339 0.34940 0.37865 0.38090 0.39192 Eigenvalues --- 0.43816 0.45453 0.51015 0.52556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.84603222D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71037 -0.55424 -0.20471 0.05747 -0.00889 Iteration 1 RMS(Cart)= 0.00226691 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00001 0.00000 0.00000 0.00000 2.05926 R2 2.05966 -0.00001 -0.00002 0.00001 -0.00001 2.05965 R3 2.05646 -0.00001 0.00001 0.00000 0.00001 2.05647 R4 2.86309 -0.00001 0.00008 0.00000 0.00008 2.86317 R5 2.06407 -0.00001 0.00001 0.00001 0.00002 2.06409 R6 2.94155 -0.00002 -0.00015 -0.00003 -0.00018 2.94137 R7 2.68630 0.00001 -0.00004 0.00000 -0.00004 2.68626 R8 2.07033 -0.00001 -0.00002 -0.00001 -0.00002 2.07030 R9 2.79979 -0.00002 -0.00002 -0.00008 -0.00009 2.79969 R10 2.72472 0.00001 0.00027 0.00016 0.00043 2.72515 R11 2.04514 -0.00001 0.00000 0.00001 0.00000 2.04514 R12 2.79902 -0.00001 -0.00002 0.00000 -0.00002 2.79900 R13 2.07268 -0.00001 0.00000 0.00001 0.00001 2.07270 R14 2.06303 0.00000 0.00003 0.00005 0.00008 2.06311 R15 2.05943 -0.00001 -0.00003 -0.00004 -0.00007 2.05936 R16 2.68792 0.00002 -0.00004 -0.00003 -0.00008 2.68784 R17 1.83166 -0.00003 -0.00002 -0.00003 -0.00005 1.83161 R18 2.69370 0.00004 -0.00019 -0.00003 -0.00022 2.69348 R19 1.82962 0.00000 -0.00005 0.00004 -0.00001 1.82961 A1 1.88617 0.00000 0.00006 0.00002 0.00008 1.88625 A2 1.89530 0.00000 -0.00004 0.00002 -0.00002 1.89528 A3 1.90823 0.00000 -0.00006 -0.00002 -0.00008 1.90814 A4 1.90667 0.00000 0.00006 0.00002 0.00008 1.90675 A5 1.93535 0.00000 0.00002 -0.00003 -0.00001 1.93534 A6 1.93113 0.00000 -0.00003 0.00000 -0.00004 1.93109 A7 1.92060 0.00001 -0.00011 0.00005 -0.00005 1.92055 A8 1.96800 -0.00001 0.00003 -0.00006 -0.00003 1.96797 A9 1.84783 -0.00001 0.00000 -0.00003 -0.00003 1.84780 A10 1.90640 0.00000 -0.00001 0.00000 -0.00001 1.90639 A11 1.88015 0.00000 0.00000 0.00003 0.00003 1.88017 A12 1.93842 0.00002 0.00009 0.00001 0.00010 1.93852 A13 1.91233 0.00000 0.00005 0.00005 0.00010 1.91243 A14 1.98808 0.00000 0.00016 -0.00002 0.00014 1.98821 A15 1.93456 -0.00001 -0.00005 -0.00011 -0.00016 1.93440 A16 1.92130 0.00000 0.00000 0.00007 0.00007 1.92137 A17 1.85206 0.00000 -0.00014 -0.00002 -0.00017 1.85189 A18 1.85000 0.00001 -0.00004 0.00004 -0.00001 1.84999 A19 2.06518 0.00001 -0.00007 -0.00001 -0.00008 2.06510 A20 2.11269 -0.00001 -0.00001 -0.00006 -0.00007 2.11262 A21 2.09044 0.00001 0.00011 0.00007 0.00018 2.09061 A22 1.93918 0.00000 0.00001 -0.00001 0.00000 1.93918 A23 1.94419 0.00000 -0.00003 -0.00005 -0.00008 1.94411 A24 1.94806 0.00000 0.00004 0.00006 0.00009 1.94815 A25 1.85836 0.00000 -0.00008 -0.00010 -0.00018 1.85819 A26 1.87002 0.00001 0.00008 0.00013 0.00021 1.87023 A27 1.90022 0.00000 -0.00002 -0.00003 -0.00005 1.90017 A28 1.89497 0.00003 0.00005 -0.00001 0.00003 1.89501 A29 1.76380 -0.00001 0.00002 -0.00004 -0.00002 1.76378 A30 1.90065 0.00001 0.00000 -0.00003 -0.00003 1.90062 A31 1.76294 0.00001 0.00008 0.00000 0.00008 1.76302 D1 -1.07900 0.00000 0.00098 0.00009 0.00107 -1.07794 D2 1.05417 0.00000 0.00090 0.00009 0.00099 1.05517 D3 -3.10612 0.00000 0.00103 0.00005 0.00108 -3.10504 D4 3.12620 0.00000 0.00094 0.00010 0.00103 3.12723 D5 -1.02381 0.00000 0.00086 0.00010 0.00096 -1.02285 D6 1.09909 0.00000 0.00099 0.00005 0.00104 1.10013 D7 1.00764 0.00000 0.00087 0.00009 0.00096 1.00860 D8 3.14082 0.00000 0.00079 0.00010 0.00089 -3.14148 D9 -1.01947 0.00000 0.00092 0.00005 0.00097 -1.01850 D10 -0.11283 0.00000 -0.00119 0.00025 -0.00094 -0.11377 D11 -2.27344 0.00000 -0.00134 0.00014 -0.00120 -2.27464 D12 1.92533 0.00000 -0.00136 0.00019 -0.00117 1.92416 D13 2.02832 0.00000 -0.00132 0.00028 -0.00103 2.02728 D14 -0.13229 0.00000 -0.00147 0.00017 -0.00130 -0.13359 D15 -2.21671 0.00000 -0.00149 0.00022 -0.00127 -2.21798 D16 -2.18359 0.00001 -0.00127 0.00032 -0.00095 -2.18454 D17 1.93899 0.00001 -0.00142 0.00021 -0.00121 1.93778 D18 -0.14543 0.00001 -0.00145 0.00026 -0.00118 -0.14661 D19 2.94998 -0.00001 0.00052 -0.00002 0.00049 2.95047 D20 0.89562 -0.00001 0.00064 -0.00008 0.00056 0.89618 D21 -1.19140 -0.00002 0.00061 -0.00011 0.00050 -1.19091 D22 -0.38074 0.00000 -0.00013 -0.00099 -0.00112 -0.38186 D23 2.94581 0.00000 -0.00031 -0.00099 -0.00130 2.94451 D24 -2.53649 0.00000 -0.00031 -0.00110 -0.00141 -2.53789 D25 0.79006 0.00000 -0.00049 -0.00109 -0.00158 0.78848 D26 1.75097 -0.00001 -0.00012 -0.00112 -0.00124 1.74973 D27 -1.20566 -0.00001 -0.00030 -0.00112 -0.00141 -1.20708 D28 -1.20420 0.00001 0.00031 0.00000 0.00031 -1.20389 D29 0.87071 0.00000 0.00026 -0.00002 0.00024 0.87095 D30 2.91348 0.00001 0.00017 0.00007 0.00024 2.91372 D31 1.45172 -0.00002 -0.00205 -0.00289 -0.00494 1.44678 D32 -0.61716 -0.00001 -0.00193 -0.00273 -0.00466 -0.62182 D33 -2.74532 -0.00001 -0.00191 -0.00270 -0.00461 -2.74993 D34 -1.50227 -0.00002 -0.00220 -0.00288 -0.00509 -1.50736 D35 2.71203 -0.00001 -0.00209 -0.00272 -0.00481 2.70722 D36 0.58387 -0.00001 -0.00207 -0.00269 -0.00476 0.57911 D37 1.42373 0.00002 0.00076 -0.00001 0.00076 1.42449 D38 1.45242 0.00000 -0.00007 0.00031 0.00024 1.45265 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011395 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-1.975994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.623423 2.634033 -1.169844 2 6 0 1.325461 1.843302 -0.906468 3 1 0 1.532307 1.261747 -1.804762 4 1 0 2.248041 2.301262 -0.555219 5 6 0 0.717036 0.971629 0.173166 6 1 0 0.529024 1.564445 1.071090 7 6 0 -0.607844 0.290742 -0.278269 8 1 0 -0.900647 0.673704 -1.262064 9 6 0 -1.723642 0.451529 0.683024 10 1 0 -1.484401 0.673536 1.714880 11 6 0 -3.110621 0.088517 0.311050 12 1 0 -3.284395 -0.987214 0.436061 13 1 0 -3.313926 0.315042 -0.737411 14 1 0 -3.841447 0.606469 0.931706 15 8 0 1.706274 0.002425 0.493697 16 8 0 1.301887 -0.685485 1.671118 17 1 0 0.681895 -1.333758 1.303983 18 8 0 -0.424724 -1.130442 -0.440500 19 8 0 0.416505 -1.361813 -1.567606 20 1 0 1.292411 -1.247448 -1.171246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089716 0.000000 3 H 1.764189 1.089920 0.000000 4 H 1.768582 1.088235 1.776014 0.000000 5 C 2.139165 1.515125 2.158943 2.154633 0.000000 6 H 2.484898 2.150072 3.060839 2.478467 1.092268 7 C 2.793195 2.557879 2.802370 3.503565 1.556505 8 H 2.484790 2.539678 2.561168 3.614251 2.183012 9 C 3.702048 3.709521 4.176929 4.552913 2.547031 10 H 4.075304 4.016857 4.672730 4.661970 2.704083 11 C 4.755605 4.923458 5.235448 5.861904 3.930630 12 H 5.564476 5.573596 5.768858 6.511877 4.462916 13 H 4.589927 4.887542 5.051877 5.908784 4.184365 14 H 5.335035 5.621884 6.065879 6.493469 4.635569 15 O 3.296255 2.343994 2.626608 2.584258 1.421510 16 O 4.421604 3.610992 3.990808 3.843493 2.309099 17 H 4.676174 3.923516 4.138133 4.372964 2.568032 18 O 3.975151 3.481871 3.378424 4.351255 2.469595 19 O 4.020923 3.396479 2.860826 4.218717 2.926698 20 H 3.938711 3.102247 2.599029 3.726400 2.657593 6 7 8 9 10 6 H 0.000000 7 C 2.176134 0.000000 8 H 2.877671 1.095557 0.000000 9 C 2.542377 1.481533 2.123687 0.000000 10 H 2.293919 2.210775 3.033639 1.082244 0.000000 11 C 4.000380 2.579163 2.775088 1.481166 2.226562 12 H 4.632104 3.050797 3.365194 2.137035 2.762869 13 H 4.427183 2.744864 2.495559 2.136648 3.080489 14 H 4.476401 3.466975 3.669531 2.137978 2.484659 15 O 2.039414 2.456461 3.213931 3.464371 3.481678 16 O 2.453474 2.898310 3.911791 3.379786 3.100363 17 H 2.911561 2.608821 3.622007 3.059321 2.981761 18 O 3.233721 1.442087 2.038728 2.334978 3.003816 19 O 3.941874 2.332942 2.443681 3.596356 4.304742 20 H 3.676626 2.602769 2.916946 3.927011 4.441912 11 12 13 14 15 11 C 0.000000 12 H 1.096824 0.000000 13 H 1.091749 1.753219 0.000000 14 H 1.089769 1.759488 1.774588 0.000000 15 O 4.821125 5.088171 5.178394 5.597673 0.000000 16 O 4.681783 4.759242 5.301678 5.354415 1.422346 17 H 4.170366 4.074903 4.780419 4.935959 1.868502 18 O 3.043802 2.994426 3.244236 4.071094 2.587907 19 O 4.251285 4.225123 4.173389 5.315153 2.788122 20 H 4.834117 4.857809 4.883433 5.849437 2.122617 16 17 18 19 20 16 O 0.000000 17 H 0.969245 0.000000 18 O 2.763711 2.075852 0.000000 19 O 3.425005 2.883964 1.425331 0.000000 20 H 2.897400 2.550871 1.869821 0.968190 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.947205 2.529410 -1.108001 2 6 0 1.560696 1.679647 -0.809652 3 1 0 1.769135 1.084410 -1.698568 4 1 0 2.497150 2.054272 -0.401037 5 6 0 0.815413 0.861929 0.225478 6 1 0 0.626707 1.466737 1.115223 7 6 0 -0.534570 0.300676 -0.308609 8 1 0 -0.733796 0.710180 -1.305033 9 6 0 -1.687320 0.556136 0.586292 10 1 0 -1.491464 0.753849 1.632141 11 6 0 -3.076065 0.316779 0.130280 12 1 0 -3.350109 -0.739923 0.236602 13 1 0 -3.196086 0.562772 -0.926601 14 1 0 -3.794580 0.895178 0.710614 15 8 0 1.695536 -0.190889 0.596485 16 8 0 1.163354 -0.843639 1.742683 17 1 0 0.512147 -1.434284 1.334633 18 8 0 -0.466742 -1.130681 -0.470572 19 8 0 0.416686 -1.432028 -1.547749 20 1 0 1.274082 -1.395705 -1.099480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536416 1.1573430 1.1234671 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 514.4773519988 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 = 514.4654655311 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000112 -0.000038 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837502937 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008130 -0.000007113 -0.000006213 2 6 -0.000009017 -0.000006010 0.000023578 3 1 0.000004479 0.000009585 0.000009387 4 1 -0.000006500 -0.000005692 0.000000973 5 6 0.000019627 0.000051423 0.000010480 6 1 -0.000011105 -0.000013314 -0.000006554 7 6 -0.000030432 -0.000103340 -0.000039232 8 1 0.000012278 0.000006342 0.000010939 9 6 0.000020070 0.000012529 0.000022553 10 1 -0.000011819 0.000007383 -0.000011952 11 6 -0.000015419 -0.000000471 0.000012525 12 1 0.000007853 0.000005684 -0.000020621 13 1 -0.000002274 0.000011102 -0.000000944 14 1 0.000009644 -0.000008233 -0.000006598 15 8 0.000004711 -0.000007612 -0.000049612 16 8 -0.000011713 -0.000023208 0.000028337 17 1 0.000011674 0.000007089 0.000004705 18 8 -0.000063537 0.000088835 0.000076883 19 8 0.000067765 -0.000014546 -0.000056588 20 1 -0.000004413 -0.000010432 -0.000002042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103340 RMS 0.000029127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087329 RMS 0.000015603 Search for a local minimum. Step number 18 out of a maximum of 98 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 9 10 11 12 13 14 15 16 17 18 DE= -3.46D-07 DEPred=-1.98D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.32D-02 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00088 0.00215 0.00432 0.00842 0.00962 Eigenvalues --- 0.01523 0.02222 0.03549 0.04239 0.04448 Eigenvalues --- 0.04821 0.05607 0.05783 0.06307 0.07142 Eigenvalues --- 0.07265 0.07654 0.08663 0.09820 0.15685 Eigenvalues --- 0.15925 0.15992 0.15995 0.16026 0.16085 Eigenvalues --- 0.16158 0.16484 0.17260 0.18673 0.20271 Eigenvalues --- 0.21198 0.22155 0.24283 0.28647 0.28976 Eigenvalues --- 0.30544 0.33226 0.33463 0.33657 0.33833 Eigenvalues --- 0.33959 0.34070 0.34112 0.34134 0.34329 Eigenvalues --- 0.34515 0.34945 0.37905 0.38516 0.40184 Eigenvalues --- 0.44070 0.50113 0.51071 0.52281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.14092525D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43743 -1.83956 0.19768 0.26363 -0.05918 Iteration 1 RMS(Cart)= 0.00376460 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00001 0.00001 -0.00001 0.00000 2.05926 R2 2.05965 -0.00001 0.00001 -0.00002 -0.00001 2.05964 R3 2.05647 -0.00001 0.00001 -0.00001 0.00000 2.05646 R4 2.86317 -0.00002 0.00007 -0.00003 0.00004 2.86321 R5 2.06409 -0.00001 0.00002 -0.00003 -0.00001 2.06408 R6 2.94137 0.00001 -0.00009 0.00008 -0.00001 2.94136 R7 2.68626 0.00002 -0.00003 0.00002 -0.00001 2.68625 R8 2.07030 -0.00001 -0.00002 -0.00005 -0.00007 2.07023 R9 2.79969 0.00000 -0.00012 0.00001 -0.00012 2.79958 R10 2.72515 -0.00006 0.00044 -0.00004 0.00039 2.72554 R11 2.04514 -0.00001 0.00002 -0.00003 -0.00001 2.04514 R12 2.79900 0.00000 -0.00001 -0.00001 -0.00002 2.79898 R13 2.07270 -0.00001 0.00002 -0.00001 0.00002 2.07271 R14 2.06311 0.00000 0.00009 0.00004 0.00013 2.06324 R15 2.05936 -0.00001 -0.00007 -0.00006 -0.00013 2.05923 R16 2.68784 0.00003 -0.00011 0.00011 0.00000 2.68784 R17 1.83161 -0.00002 -0.00007 0.00004 -0.00003 1.83158 R18 2.69348 0.00009 -0.00024 0.00016 -0.00008 2.69341 R19 1.82961 -0.00001 0.00003 -0.00004 -0.00001 1.82960 A1 1.88625 -0.00001 0.00007 -0.00003 0.00004 1.88629 A2 1.89528 0.00000 0.00000 0.00000 0.00001 1.89528 A3 1.90814 0.00001 -0.00007 0.00005 -0.00002 1.90812 A4 1.90675 0.00000 0.00006 -0.00002 0.00003 1.90679 A5 1.93534 0.00001 -0.00005 0.00000 -0.00005 1.93529 A6 1.93109 0.00000 0.00000 -0.00001 -0.00001 1.93109 A7 1.92055 0.00000 -0.00001 0.00001 0.00000 1.92055 A8 1.96797 0.00001 -0.00011 0.00005 -0.00006 1.96791 A9 1.84780 -0.00001 -0.00002 0.00002 0.00001 1.84781 A10 1.90639 -0.00001 0.00002 -0.00009 -0.00007 1.90633 A11 1.88017 0.00001 -0.00003 0.00002 -0.00001 1.88017 A12 1.93852 0.00000 0.00013 0.00000 0.00013 1.93865 A13 1.91243 -0.00001 0.00010 0.00000 0.00011 1.91253 A14 1.98821 -0.00001 0.00009 -0.00008 0.00001 1.98822 A15 1.93440 0.00001 -0.00016 0.00005 -0.00011 1.93429 A16 1.92137 0.00001 0.00007 0.00005 0.00011 1.92148 A17 1.85189 0.00001 -0.00021 0.00004 -0.00017 1.85173 A18 1.84999 0.00000 0.00008 -0.00005 0.00004 1.85003 A19 2.06510 0.00001 -0.00007 -0.00001 -0.00008 2.06502 A20 2.11262 -0.00002 -0.00008 -0.00008 -0.00016 2.11245 A21 2.09061 0.00000 0.00016 0.00005 0.00021 2.09083 A22 1.93918 0.00000 -0.00002 -0.00003 -0.00005 1.93913 A23 1.94411 0.00000 -0.00009 -0.00005 -0.00014 1.94397 A24 1.94815 0.00000 0.00012 0.00005 0.00017 1.94832 A25 1.85819 0.00000 -0.00020 -0.00010 -0.00029 1.85789 A26 1.87023 0.00001 0.00024 0.00016 0.00040 1.87063 A27 1.90017 0.00000 -0.00006 -0.00003 -0.00009 1.90008 A28 1.89501 0.00003 0.00006 -0.00002 0.00004 1.89505 A29 1.76378 0.00000 0.00003 0.00000 0.00003 1.76381 A30 1.90062 0.00004 -0.00007 0.00007 0.00000 1.90063 A31 1.76302 0.00000 0.00007 0.00002 0.00008 1.76310 D1 -1.07794 0.00000 0.00060 -0.00024 0.00037 -1.07757 D2 1.05517 0.00000 0.00056 -0.00032 0.00024 1.05541 D3 -3.10504 -0.00001 0.00065 -0.00028 0.00037 -3.10467 D4 3.12723 0.00000 0.00060 -0.00024 0.00036 3.12759 D5 -1.02285 0.00000 0.00055 -0.00032 0.00023 -1.02261 D6 1.10013 -0.00001 0.00064 -0.00028 0.00036 1.10049 D7 1.00860 0.00000 0.00056 -0.00020 0.00036 1.00896 D8 -3.14148 0.00000 0.00051 -0.00028 0.00023 -3.14124 D9 -1.01850 0.00000 0.00061 -0.00025 0.00036 -1.01814 D10 -0.11377 0.00000 0.00022 0.00031 0.00054 -0.11323 D11 -2.27464 0.00000 -0.00001 0.00031 0.00030 -2.27434 D12 1.92416 0.00001 -0.00006 0.00040 0.00033 1.92449 D13 2.02728 0.00000 0.00016 0.00029 0.00045 2.02773 D14 -0.13359 0.00000 -0.00007 0.00029 0.00021 -0.13338 D15 -2.21798 0.00001 -0.00013 0.00037 0.00024 -2.21774 D16 -2.18454 0.00001 0.00022 0.00026 0.00048 -2.18406 D17 1.93778 0.00001 -0.00001 0.00026 0.00024 1.93802 D18 -0.14661 0.00002 -0.00007 0.00034 0.00027 -0.14634 D19 2.95047 -0.00001 -0.00010 0.00012 0.00002 2.95049 D20 0.89618 -0.00001 -0.00007 0.00009 0.00002 0.89620 D21 -1.19091 -0.00001 -0.00016 0.00019 0.00003 -1.19088 D22 -0.38186 -0.00001 -0.00185 -0.00097 -0.00282 -0.38468 D23 2.94451 -0.00001 -0.00190 -0.00076 -0.00267 2.94185 D24 -2.53789 0.00001 -0.00210 -0.00095 -0.00305 -2.54094 D25 0.78848 0.00001 -0.00216 -0.00074 -0.00290 0.78559 D26 1.74973 -0.00001 -0.00194 -0.00099 -0.00293 1.74680 D27 -1.20708 -0.00001 -0.00199 -0.00079 -0.00278 -1.20986 D28 -1.20389 0.00001 0.00004 -0.00033 -0.00029 -1.20419 D29 0.87095 0.00001 -0.00005 -0.00027 -0.00032 0.87063 D30 2.91372 0.00002 -0.00003 -0.00022 -0.00025 2.91347 D31 1.44678 -0.00001 -0.00563 -0.00348 -0.00910 1.43768 D32 -0.62182 -0.00001 -0.00531 -0.00330 -0.00861 -0.63044 D33 -2.74993 -0.00001 -0.00526 -0.00326 -0.00852 -2.75846 D34 -1.50736 -0.00001 -0.00566 -0.00326 -0.00892 -1.51628 D35 2.70722 -0.00001 -0.00534 -0.00308 -0.00843 2.69879 D36 0.57911 -0.00001 -0.00529 -0.00305 -0.00834 0.57077 D37 1.42449 0.00001 0.00057 -0.00054 0.00003 1.42451 D38 1.45265 0.00002 -0.00007 0.00018 0.00011 1.45276 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.021073 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-2.262679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.622154 2.633311 -1.170834 2 6 0 1.324583 1.842981 -0.907302 3 1 0 1.531309 1.260981 -1.805329 4 1 0 2.247114 2.301460 -0.556608 5 6 0 0.716842 0.971646 0.173018 6 1 0 0.528586 1.564949 1.070566 7 6 0 -0.607759 0.289817 -0.277793 8 1 0 -0.900713 0.671561 -1.261975 9 6 0 -1.723552 0.450937 0.683355 10 1 0 -1.484206 0.671292 1.715537 11 6 0 -3.110821 0.090101 0.310381 12 1 0 -3.283209 -0.986990 0.425271 13 1 0 -3.315983 0.326193 -0.735675 14 1 0 -3.841155 0.601567 0.936844 15 8 0 1.706721 0.003277 0.494074 16 8 0 1.302954 -0.684133 1.671997 17 1 0 0.683352 -1.333059 1.305402 18 8 0 -0.423867 -1.131620 -0.438764 19 8 0 0.417140 -1.363581 -1.565864 20 1 0 1.293130 -1.248473 -1.169917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089715 0.000000 3 H 1.764210 1.089914 0.000000 4 H 1.768585 1.088233 1.776029 0.000000 5 C 2.139167 1.515146 2.158919 2.154644 0.000000 6 H 2.484759 2.150087 3.060821 2.478605 1.092264 7 C 2.793237 2.557840 2.802167 3.503533 1.556499 8 H 2.485134 2.539677 2.560738 3.614267 2.183057 9 C 3.701771 3.709327 4.176583 4.552816 2.546979 10 H 4.076445 4.017641 4.673068 4.662921 2.704475 11 C 4.753632 4.922210 5.234173 5.860823 3.930266 12 H 5.559315 5.569222 5.762685 6.508645 4.460974 13 H 4.584875 4.885177 5.051162 5.906081 4.184018 14 H 5.337735 5.623774 6.067761 6.495156 4.636348 15 O 3.296253 2.344012 2.626755 2.584106 1.421505 16 O 4.421607 3.611032 3.990916 3.843421 2.309127 17 H 4.676279 3.923578 4.138203 4.372889 2.568089 18 O 3.975524 3.482077 3.378573 4.351329 2.469660 19 O 4.021595 3.396939 2.861301 4.218996 2.926913 20 H 3.939347 3.102747 2.599584 3.726695 2.657915 6 7 8 9 10 6 H 0.000000 7 C 2.176077 0.000000 8 H 2.877809 1.095520 0.000000 9 C 2.542259 1.481472 2.123688 0.000000 10 H 2.294764 2.210666 3.034146 1.082239 0.000000 11 C 3.999792 2.578983 2.773983 1.481158 2.226684 12 H 4.632340 3.046731 3.357660 2.137001 2.766061 13 H 4.424673 2.746899 2.495957 2.136596 3.079438 14 H 4.476676 3.468052 3.672317 2.138034 2.483230 15 O 2.039403 2.456563 3.213879 3.464535 3.481412 16 O 2.453514 2.898462 3.911808 3.380168 3.099570 17 H 2.911623 2.609061 3.622042 3.059865 2.980594 18 O 3.233686 1.442294 2.038755 2.335128 3.002636 19 O 3.942013 2.333082 2.443540 3.596390 4.303884 20 H 3.676905 2.602998 2.916839 3.927210 4.441276 11 12 13 14 15 11 C 0.000000 12 H 1.096833 0.000000 13 H 1.091817 1.753088 0.000000 14 H 1.089698 1.759694 1.774530 0.000000 15 O 4.821825 5.087707 5.181130 5.597582 0.000000 16 O 4.683465 4.762241 5.305867 5.353067 1.422345 17 H 4.172673 4.077745 4.786835 4.934550 1.868511 18 O 3.045250 2.990537 3.252339 4.071130 2.587969 19 O 4.252058 4.218888 4.180999 5.315866 2.788308 20 H 4.835064 4.853439 4.889996 5.849955 2.122922 16 17 18 19 20 16 O 0.000000 17 H 0.969228 0.000000 18 O 2.763596 2.075723 0.000000 19 O 3.424917 2.883742 1.425290 0.000000 20 H 2.897422 2.550723 1.869844 0.968185 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.944015 2.530675 -1.106936 2 6 0 1.558481 1.681268 -0.809582 3 1 0 1.766756 1.086719 -1.698990 4 1 0 2.494905 2.056457 -0.401420 5 6 0 0.814665 0.862252 0.225607 6 1 0 0.625767 1.466456 1.115716 7 6 0 -0.535043 0.299916 -0.308017 8 1 0 -0.735068 0.709243 -1.304313 9 6 0 -1.687576 0.554074 0.587432 10 1 0 -1.491521 0.749049 1.633754 11 6 0 -3.076392 0.316684 0.130636 12 1 0 -3.347973 -0.741723 0.225820 13 1 0 -3.198073 0.573495 -0.923549 14 1 0 -3.795431 0.887514 0.717643 15 8 0 1.696161 -0.189740 0.595681 16 8 0 1.165359 -0.843633 1.741865 17 1 0 0.514626 -1.434851 1.333927 18 8 0 -0.465833 -1.131545 -0.470326 19 8 0 0.417110 -1.431763 -1.548163 20 1 0 1.274814 -1.394754 -1.100553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533836 1.1573326 1.1232586 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 514.4626391263 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 = 514.4507523694 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000179 -0.000314 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837503333 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008266 -0.000007836 -0.000009611 2 6 -0.000015867 -0.000015914 0.000037696 3 1 0.000008826 0.000011487 0.000004291 4 1 -0.000005818 -0.000004898 0.000000182 5 6 0.000020643 0.000066672 0.000013775 6 1 -0.000008352 -0.000011131 -0.000001619 7 6 0.000010899 -0.000196366 -0.000073208 8 1 0.000010285 0.000019815 0.000008418 9 6 0.000002106 0.000018159 0.000043163 10 1 -0.000009892 0.000007069 -0.000011303 11 6 -0.000016891 -0.000008059 0.000003459 12 1 0.000006876 0.000007854 -0.000014773 13 1 -0.000001325 0.000008346 0.000000691 14 1 0.000008515 -0.000004944 -0.000006156 15 8 0.000002204 -0.000015177 -0.000064290 16 8 -0.000002410 -0.000008140 0.000040556 17 1 -0.000006518 -0.000003758 -0.000007913 18 8 -0.000085485 0.000156783 0.000103494 19 8 0.000077501 -0.000014338 -0.000070768 20 1 -0.000003563 -0.000005624 0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196366 RMS 0.000043923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139518 RMS 0.000021086 Search for a local minimum. Step number 19 out of a maximum of 98 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 9 10 11 12 13 14 15 16 17 18 19 DE= -3.97D-07 DEPred=-2.26D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 2.24D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00053 0.00182 0.00434 0.00857 0.00965 Eigenvalues --- 0.01554 0.02240 0.03519 0.04239 0.04502 Eigenvalues --- 0.04791 0.05606 0.05783 0.06274 0.07139 Eigenvalues --- 0.07261 0.07653 0.08662 0.09653 0.15678 Eigenvalues --- 0.15923 0.15992 0.15996 0.16022 0.16088 Eigenvalues --- 0.16204 0.16493 0.17359 0.18726 0.20313 Eigenvalues --- 0.21130 0.21959 0.24303 0.28542 0.29042 Eigenvalues --- 0.30559 0.33221 0.33462 0.33680 0.33936 Eigenvalues --- 0.33960 0.34072 0.34133 0.34164 0.34338 Eigenvalues --- 0.34932 0.35494 0.37286 0.38479 0.40835 Eigenvalues --- 0.43137 0.50852 0.51386 0.55788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.07126344D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.49971 -2.12937 0.08409 0.61036 -0.06478 Iteration 1 RMS(Cart)= 0.00459904 RMS(Int)= 0.00002301 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00001 0.00000 -0.00001 -0.00001 2.05925 R2 2.05964 -0.00001 0.00000 0.00000 0.00000 2.05964 R3 2.05646 -0.00001 -0.00001 0.00000 -0.00002 2.05645 R4 2.86321 -0.00003 -0.00003 -0.00003 -0.00006 2.86315 R5 2.06408 -0.00001 -0.00002 0.00000 -0.00002 2.06406 R6 2.94136 0.00001 0.00011 0.00005 0.00016 2.94152 R7 2.68625 0.00001 0.00003 -0.00003 0.00000 2.68626 R8 2.07023 0.00000 -0.00007 0.00001 -0.00007 2.07017 R9 2.79958 0.00003 -0.00008 0.00012 0.00003 2.79961 R10 2.72554 -0.00014 0.00017 -0.00027 -0.00010 2.72544 R11 2.04514 -0.00001 -0.00001 -0.00001 -0.00002 2.04512 R12 2.79898 0.00000 0.00001 0.00001 0.00001 2.79899 R13 2.07271 -0.00001 0.00002 -0.00001 0.00000 2.07272 R14 2.06324 0.00000 0.00013 0.00002 0.00015 2.06339 R15 2.05923 -0.00001 -0.00014 -0.00004 -0.00018 2.05905 R16 2.68784 0.00003 0.00004 0.00004 0.00009 2.68793 R17 1.83158 0.00001 0.00002 0.00002 0.00004 1.83162 R18 2.69341 0.00010 0.00013 0.00001 0.00013 2.69354 R19 1.82960 0.00000 0.00002 -0.00001 0.00001 1.82961 A1 1.88629 -0.00001 -0.00001 -0.00004 -0.00005 1.88624 A2 1.89528 0.00000 0.00004 -0.00002 0.00002 1.89531 A3 1.90812 0.00001 0.00004 0.00003 0.00008 1.90820 A4 1.90679 -0.00001 -0.00003 -0.00003 -0.00006 1.90672 A5 1.93529 0.00001 -0.00006 0.00004 -0.00002 1.93527 A6 1.93109 0.00000 0.00002 0.00002 0.00003 1.93112 A7 1.92055 0.00000 0.00010 0.00000 0.00010 1.92065 A8 1.96791 0.00002 -0.00010 0.00004 -0.00006 1.96785 A9 1.84781 -0.00001 0.00002 0.00001 0.00004 1.84785 A10 1.90633 0.00000 -0.00007 0.00004 -0.00004 1.90629 A11 1.88017 0.00002 0.00002 -0.00004 -0.00002 1.88015 A12 1.93865 -0.00002 0.00003 -0.00006 -0.00003 1.93862 A13 1.91253 -0.00001 0.00009 -0.00005 0.00004 1.91257 A14 1.98822 -0.00001 -0.00016 -0.00006 -0.00022 1.98800 A15 1.93429 0.00000 -0.00012 0.00007 -0.00005 1.93424 A16 1.92148 0.00001 0.00016 -0.00004 0.00012 1.92160 A17 1.85173 0.00002 -0.00006 0.00013 0.00007 1.85179 A18 1.85003 0.00000 0.00010 -0.00004 0.00006 1.85009 A19 2.06502 0.00001 -0.00004 -0.00005 -0.00008 2.06494 A20 2.11245 -0.00001 -0.00018 -0.00005 -0.00023 2.11222 A21 2.09083 0.00000 0.00015 0.00009 0.00023 2.09106 A22 1.93913 0.00000 -0.00007 -0.00003 -0.00010 1.93903 A23 1.94397 0.00000 -0.00013 -0.00002 -0.00015 1.94382 A24 1.94832 0.00000 0.00017 0.00002 0.00019 1.94851 A25 1.85789 0.00000 -0.00028 -0.00006 -0.00035 1.85755 A26 1.87063 0.00001 0.00041 0.00011 0.00051 1.87114 A27 1.90008 0.00000 -0.00009 -0.00002 -0.00011 1.89997 A28 1.89505 0.00000 -0.00002 0.00002 0.00000 1.89505 A29 1.76381 -0.00001 -0.00006 0.00005 -0.00002 1.76379 A30 1.90063 0.00002 0.00003 -0.00004 -0.00001 1.90061 A31 1.76310 -0.00001 0.00006 -0.00013 -0.00007 1.76304 D1 -1.07757 0.00000 -0.00057 -0.00023 -0.00080 -1.07837 D2 1.05541 0.00000 -0.00066 -0.00016 -0.00081 1.05459 D3 -3.10467 -0.00002 -0.00066 -0.00020 -0.00085 -3.10552 D4 3.12759 0.00000 -0.00054 -0.00023 -0.00077 3.12682 D5 -1.02261 0.00000 -0.00063 -0.00015 -0.00079 -1.02340 D6 1.10049 -0.00002 -0.00063 -0.00019 -0.00083 1.09967 D7 1.00896 0.00000 -0.00048 -0.00022 -0.00070 1.00826 D8 -3.14124 0.00001 -0.00057 -0.00015 -0.00072 3.14122 D9 -1.01814 -0.00001 -0.00057 -0.00019 -0.00076 -1.01889 D10 -0.11323 0.00000 0.00186 -0.00054 0.00132 -0.11191 D11 -2.27434 0.00000 0.00170 -0.00041 0.00129 -2.27304 D12 1.92449 0.00001 0.00177 -0.00037 0.00140 1.92589 D13 2.02773 0.00000 0.00187 -0.00049 0.00138 2.02911 D14 -0.13338 0.00001 0.00171 -0.00036 0.00135 -0.13202 D15 -2.21774 0.00001 0.00178 -0.00032 0.00146 -2.21627 D16 -2.18406 0.00001 0.00187 -0.00055 0.00132 -2.18273 D17 1.93802 0.00001 0.00171 -0.00042 0.00130 1.93932 D18 -0.14634 0.00002 0.00178 -0.00038 0.00140 -0.14494 D19 2.95049 -0.00001 -0.00051 0.00004 -0.00047 2.95002 D20 0.89620 -0.00001 -0.00065 0.00005 -0.00060 0.89559 D21 -1.19088 0.00000 -0.00059 0.00006 -0.00053 -1.19141 D22 -0.38468 0.00000 -0.00331 -0.00003 -0.00333 -0.38801 D23 2.94185 0.00000 -0.00287 0.00001 -0.00286 2.93898 D24 -2.54094 0.00001 -0.00343 0.00011 -0.00332 -2.54426 D25 0.78559 0.00001 -0.00299 0.00014 -0.00285 0.78274 D26 1.74680 -0.00001 -0.00348 0.00000 -0.00348 1.74332 D27 -1.20986 -0.00001 -0.00305 0.00003 -0.00302 -1.21287 D28 -1.20419 0.00002 -0.00082 0.00053 -0.00029 -1.20448 D29 0.87063 0.00001 -0.00081 0.00059 -0.00023 0.87040 D30 2.91347 0.00003 -0.00062 0.00059 -0.00003 2.91343 D31 1.43768 -0.00001 -0.00936 -0.00229 -0.01165 1.42602 D32 -0.63044 -0.00001 -0.00887 -0.00218 -0.01105 -0.64149 D33 -2.75846 -0.00001 -0.00879 -0.00215 -0.01094 -2.76940 D34 -1.51628 -0.00001 -0.00890 -0.00224 -0.01114 -1.52742 D35 2.69879 -0.00001 -0.00841 -0.00213 -0.01054 2.68825 D36 0.57077 0.00000 -0.00833 -0.00211 -0.01043 0.56034 D37 1.42451 0.00000 -0.00070 0.00008 -0.00062 1.42390 D38 1.45276 0.00001 0.00006 -0.00063 -0.00057 1.45219 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.025543 0.001800 NO RMS Displacement 0.004600 0.001200 NO Predicted change in Energy=-1.883991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.619895 2.632134 -1.172195 2 6 0 1.323319 1.842888 -0.908086 3 1 0 1.530832 1.260592 -1.805741 4 1 0 2.245266 2.302761 -0.557711 5 6 0 0.716718 0.971431 0.172730 6 1 0 0.528341 1.564765 1.070217 7 6 0 -0.607620 0.288457 -0.277415 8 1 0 -0.900548 0.668685 -1.262153 9 6 0 -1.723466 0.450651 0.683517 10 1 0 -1.483992 0.669435 1.715992 11 6 0 -3.111089 0.092195 0.309541 12 1 0 -3.281585 -0.986426 0.412273 13 1 0 -3.318676 0.339710 -0.733475 14 1 0 -3.840805 0.595677 0.942990 15 8 0 1.707421 0.003859 0.493652 16 8 0 1.304941 -0.683081 1.672345 17 1 0 0.685005 -1.332241 1.306669 18 8 0 -0.423147 -1.133095 -0.436245 19 8 0 0.417943 -1.366397 -1.563093 20 1 0 1.293864 -1.249778 -1.167428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089710 0.000000 3 H 1.764175 1.089915 0.000000 4 H 1.768590 1.088224 1.775983 0.000000 5 C 2.139190 1.515112 2.158875 2.154633 0.000000 6 H 2.485170 2.150122 3.060824 2.478431 1.092252 7 C 2.792892 2.557837 2.802464 3.503562 1.556585 8 H 2.484949 2.539626 2.560751 3.614221 2.183139 9 C 3.700524 3.708696 4.176466 4.552120 2.546884 10 H 4.076782 4.017932 4.673461 4.663137 2.704808 11 C 4.750481 4.920520 5.233259 5.859119 3.929871 12 H 5.552122 5.563588 5.755695 6.504284 4.458365 13 H 4.578212 4.882433 5.051287 5.902704 4.183860 14 H 5.340319 5.625851 6.070594 6.496653 4.637403 15 O 3.296299 2.344020 2.626360 2.584490 1.421506 16 O 4.421690 3.611022 3.990736 3.843516 2.309169 17 H 4.676031 3.923522 4.138272 4.373050 2.567825 18 O 3.975739 3.482707 3.379835 4.352044 2.469651 19 O 4.022665 3.398272 2.863297 4.220501 2.927079 20 H 3.939987 3.103661 2.601068 3.727930 2.657610 6 7 8 9 10 6 H 0.000000 7 C 2.176116 0.000000 8 H 2.878304 1.095486 0.000000 9 C 2.541932 1.481489 2.123762 0.000000 10 H 2.295240 2.210621 3.034758 1.082229 0.000000 11 C 3.999068 2.578836 2.772914 1.481164 2.226827 12 H 4.632170 3.041560 3.348497 2.136937 2.770000 13 H 4.421946 2.749626 2.497012 2.136556 3.078096 14 H 4.477137 3.469475 3.676016 2.138102 2.481439 15 O 2.039384 2.456615 3.213463 3.465063 3.481699 16 O 2.453259 2.898851 3.911870 3.381476 3.099896 17 H 2.910858 2.608996 3.621674 3.060679 2.979731 18 O 3.233142 1.442243 2.038736 2.335155 3.001105 19 O 3.941856 2.333086 2.443469 3.596465 4.302833 20 H 3.676240 2.602678 2.916319 3.927052 4.440042 11 12 13 14 15 11 C 0.000000 12 H 1.096835 0.000000 13 H 1.091896 1.752926 0.000000 14 H 1.089604 1.759954 1.774450 0.000000 15 O 4.822836 5.086991 5.184620 5.597765 0.000000 16 O 4.686109 4.766133 5.311488 5.352185 1.422390 17 H 4.175358 4.080854 4.794482 4.932756 1.868554 18 O 3.046730 2.985324 3.262144 4.070789 2.587797 19 O 4.253036 4.211052 4.190631 5.316683 2.787572 20 H 4.835902 4.847633 4.897991 5.850162 2.121750 16 17 18 19 20 16 O 0.000000 17 H 0.969252 0.000000 18 O 2.763142 2.074947 0.000000 19 O 3.423704 2.882364 1.425360 0.000000 20 H 2.895786 2.549248 1.869859 0.968189 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.938772 2.533175 -1.103846 2 6 0 1.555164 1.684659 -0.807956 3 1 0 1.764281 1.091840 -1.698322 4 1 0 2.491006 2.061226 -0.399756 5 6 0 0.813634 0.862546 0.226369 6 1 0 0.624505 1.464711 1.117796 7 6 0 -0.535706 0.299014 -0.307175 8 1 0 -0.736619 0.708800 -1.303066 9 6 0 -1.687995 0.551316 0.589141 10 1 0 -1.491652 0.742634 1.636073 11 6 0 -3.076903 0.316106 0.131477 12 1 0 -3.345054 -0.744358 0.212465 13 1 0 -3.200904 0.586649 -0.919079 14 1 0 -3.796648 0.876996 0.726965 15 8 0 1.697112 -0.188746 0.593698 16 8 0 1.168684 -0.845213 1.739564 17 1 0 0.517872 -1.436329 1.331549 18 8 0 -0.464881 -1.132209 -0.470426 19 8 0 0.417779 -1.430684 -1.549071 20 1 0 1.275735 -1.392376 -1.102044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533616 1.1574420 1.1228288 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 514.4545606035 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 = 514.4426744017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000699 -0.000281 -0.000463 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.837503717 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004953 -0.000004039 -0.000003451 2 6 -0.000008314 -0.000012534 0.000028101 3 1 0.000006534 0.000005430 0.000001771 4 1 -0.000001338 -0.000002198 0.000002436 5 6 -0.000006893 0.000044940 0.000006611 6 1 -0.000001375 -0.000006338 0.000000533 7 6 0.000038536 -0.000159870 -0.000054859 8 1 0.000004505 0.000022254 0.000002334 9 6 -0.000017741 0.000010084 0.000037408 10 1 -0.000004517 0.000009272 -0.000008186 11 6 -0.000006525 -0.000010635 -0.000003676 12 1 0.000002606 0.000006414 -0.000008360 13 1 0.000000311 0.000005560 -0.000000875 14 1 0.000003772 0.000000250 -0.000004324 15 8 0.000008683 -0.000020085 -0.000031876 16 8 -0.000004162 -0.000001301 0.000024554 17 1 -0.000000693 0.000002269 -0.000005647 18 8 -0.000062393 0.000126328 0.000072366 19 8 0.000046332 -0.000009134 -0.000052534 20 1 -0.000002281 -0.000006666 -0.000002329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159870 RMS 0.000033792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112417 RMS 0.000015906 Search for a local minimum. Step number 20 out of a maximum of 98 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.83D-07 DEPred=-1.88D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 2.84D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00045 0.00173 0.00422 0.00880 0.00965 Eigenvalues --- 0.01584 0.02208 0.03458 0.04243 0.04449 Eigenvalues --- 0.04786 0.05600 0.05779 0.06256 0.07136 Eigenvalues --- 0.07261 0.07612 0.08666 0.09315 0.15654 Eigenvalues --- 0.15902 0.15988 0.15996 0.15996 0.16087 Eigenvalues --- 0.16141 0.16524 0.17370 0.18786 0.20333 Eigenvalues --- 0.20866 0.21805 0.24110 0.28308 0.29067 Eigenvalues --- 0.30556 0.33167 0.33410 0.33690 0.33936 Eigenvalues --- 0.33970 0.34070 0.34133 0.34171 0.34341 Eigenvalues --- 0.34925 0.35214 0.36939 0.38300 0.40651 Eigenvalues --- 0.43169 0.47751 0.51053 0.52608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.73942411D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39148 -0.13276 -0.81518 0.51633 0.04013 Iteration 1 RMS(Cart)= 0.00186209 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R2 2.05964 0.00000 0.00000 0.00001 0.00002 2.05966 R3 2.05645 0.00000 -0.00001 0.00001 0.00000 2.05644 R4 2.86315 -0.00002 -0.00006 -0.00003 -0.00009 2.86306 R5 2.06406 0.00000 -0.00002 0.00001 -0.00001 2.06404 R6 2.94152 0.00000 0.00016 -0.00002 0.00015 2.94167 R7 2.68626 0.00001 0.00002 0.00000 0.00003 2.68628 R8 2.07017 0.00000 -0.00003 0.00003 0.00000 2.07017 R9 2.79961 0.00003 0.00004 0.00009 0.00013 2.79974 R10 2.72544 -0.00011 -0.00019 -0.00019 -0.00038 2.72506 R11 2.04512 -0.00001 -0.00001 0.00000 -0.00001 2.04511 R12 2.79899 0.00000 0.00001 0.00000 0.00002 2.79901 R13 2.07272 -0.00001 0.00000 0.00000 0.00000 2.07272 R14 2.06339 0.00000 0.00005 0.00002 0.00007 2.06345 R15 2.05905 0.00000 -0.00006 -0.00001 -0.00007 2.05898 R16 2.68793 0.00001 0.00008 -0.00002 0.00005 2.68798 R17 1.83162 0.00000 0.00004 -0.00002 0.00002 1.83164 R18 2.69354 0.00007 0.00016 0.00004 0.00020 2.69374 R19 1.82961 0.00000 0.00001 0.00000 0.00000 1.82962 A1 1.88624 -0.00001 -0.00005 -0.00001 -0.00006 1.88618 A2 1.89531 0.00000 0.00002 0.00000 0.00002 1.89533 A3 1.90820 0.00000 0.00007 -0.00002 0.00006 1.90825 A4 1.90672 0.00000 -0.00006 0.00000 -0.00006 1.90666 A5 1.93527 0.00001 -0.00002 0.00003 0.00001 1.93528 A6 1.93112 0.00000 0.00003 0.00000 0.00004 1.93116 A7 1.92065 0.00000 0.00008 -0.00001 0.00007 1.92071 A8 1.96785 0.00001 -0.00002 0.00003 0.00001 1.96786 A9 1.84785 0.00000 0.00003 -0.00004 -0.00001 1.84784 A10 1.90629 0.00000 -0.00003 0.00003 0.00001 1.90630 A11 1.88015 0.00001 -0.00002 0.00003 0.00001 1.88016 A12 1.93862 0.00000 -0.00004 -0.00005 -0.00008 1.93854 A13 1.91257 -0.00001 -0.00001 -0.00005 -0.00006 1.91251 A14 1.98800 -0.00001 -0.00017 -0.00002 -0.00019 1.98781 A15 1.93424 0.00001 0.00004 0.00003 0.00007 1.93431 A16 1.92160 0.00000 0.00004 -0.00007 -0.00003 1.92157 A17 1.85179 0.00001 0.00008 0.00014 0.00022 1.85201 A18 1.85009 -0.00001 0.00004 -0.00001 0.00003 1.85012 A19 2.06494 0.00001 0.00000 0.00001 0.00000 2.06494 A20 2.11222 -0.00001 -0.00009 -0.00007 -0.00016 2.11207 A21 2.09106 0.00001 0.00004 0.00009 0.00013 2.09119 A22 1.93903 0.00000 -0.00005 0.00001 -0.00004 1.93899 A23 1.94382 0.00000 -0.00005 -0.00002 -0.00007 1.94375 A24 1.94851 0.00000 0.00006 0.00000 0.00007 1.94858 A25 1.85755 0.00000 -0.00011 -0.00003 -0.00014 1.85741 A26 1.87114 0.00000 0.00018 0.00006 0.00024 1.87138 A27 1.89997 0.00000 -0.00004 -0.00001 -0.00005 1.89992 A28 1.89505 -0.00001 -0.00001 -0.00007 -0.00008 1.89497 A29 1.76379 -0.00001 0.00000 -0.00005 -0.00005 1.76374 A30 1.90061 0.00002 0.00001 -0.00002 -0.00001 1.90061 A31 1.76304 0.00000 -0.00005 0.00004 -0.00001 1.76303 D1 -1.07837 0.00000 -0.00085 -0.00005 -0.00090 -1.07927 D2 1.05459 0.00000 -0.00085 0.00001 -0.00084 1.05375 D3 -3.10552 -0.00001 -0.00089 -0.00006 -0.00094 -3.10647 D4 3.12682 0.00000 -0.00082 -0.00005 -0.00087 3.12595 D5 -1.02340 0.00000 -0.00082 0.00001 -0.00081 -1.02421 D6 1.09967 0.00000 -0.00086 -0.00006 -0.00091 1.09876 D7 1.00826 0.00000 -0.00076 -0.00006 -0.00082 1.00744 D8 3.14122 0.00000 -0.00075 0.00000 -0.00076 3.14047 D9 -1.01889 0.00000 -0.00079 -0.00007 -0.00086 -1.01975 D10 -0.11191 -0.00001 0.00124 -0.00050 0.00073 -0.11118 D11 -2.27304 0.00000 0.00132 -0.00036 0.00096 -2.27208 D12 1.92589 0.00001 0.00135 -0.00035 0.00100 1.92689 D13 2.02911 -0.00001 0.00130 -0.00047 0.00083 2.02994 D14 -0.13202 0.00000 0.00138 -0.00032 0.00106 -0.13096 D15 -2.21627 0.00001 0.00142 -0.00032 0.00110 -2.21518 D16 -2.18273 0.00000 0.00124 -0.00044 0.00080 -2.18194 D17 1.93932 0.00001 0.00132 -0.00029 0.00102 1.94034 D18 -0.14494 0.00001 0.00135 -0.00028 0.00107 -0.14387 D19 2.95002 -0.00001 -0.00049 -0.00012 -0.00061 2.94941 D20 0.89559 -0.00001 -0.00058 -0.00011 -0.00069 0.89490 D21 -1.19141 -0.00001 -0.00052 -0.00014 -0.00066 -1.19207 D22 -0.38801 0.00000 -0.00140 0.00045 -0.00095 -0.38896 D23 2.93898 0.00000 -0.00107 0.00027 -0.00081 2.93818 D24 -2.54426 0.00001 -0.00129 0.00058 -0.00071 -2.54497 D25 0.78274 0.00001 -0.00097 0.00040 -0.00056 0.78218 D26 1.74332 0.00000 -0.00143 0.00047 -0.00096 1.74236 D27 -1.21287 0.00000 -0.00110 0.00029 -0.00081 -1.21369 D28 -1.20448 0.00000 -0.00038 -0.00019 -0.00057 -1.20504 D29 0.87040 0.00000 -0.00033 -0.00015 -0.00047 0.86993 D30 2.91343 0.00001 -0.00022 -0.00017 -0.00040 2.91304 D31 1.42602 0.00000 -0.00407 -0.00099 -0.00506 1.42096 D32 -0.64149 0.00000 -0.00387 -0.00095 -0.00481 -0.64630 D33 -2.76940 0.00000 -0.00383 -0.00091 -0.00474 -2.77414 D34 -1.52742 0.00000 -0.00373 -0.00117 -0.00490 -1.53232 D35 2.68825 0.00000 -0.00353 -0.00112 -0.00465 2.68360 D36 0.56034 0.00000 -0.00349 -0.00109 -0.00458 0.55576 D37 1.42390 0.00000 -0.00067 0.00052 -0.00016 1.42374 D38 1.45219 0.00001 -0.00034 0.00044 0.00010 1.45229 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-8.337789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.618744 2.631543 -1.172740 2 6 0 1.322799 1.843006 -0.908196 3 1 0 1.531086 1.260692 -1.805670 4 1 0 2.244261 2.303790 -0.557745 5 6 0 0.716740 0.971277 0.172636 6 1 0 0.528375 1.564393 1.070261 7 6 0 -0.607521 0.287843 -0.277309 8 1 0 -0.900334 0.667536 -1.262290 9 6 0 -1.723468 0.450821 0.683476 10 1 0 -1.484025 0.669525 1.715969 11 6 0 -3.111165 0.092978 0.309150 12 1 0 -3.280667 -0.986243 0.407111 13 1 0 -3.319779 0.344909 -0.732641 14 1 0 -3.840722 0.593172 0.945316 15 8 0 1.707806 0.003927 0.493169 16 8 0 1.306121 -0.682668 1.672370 17 1 0 0.685905 -1.331899 1.307273 18 8 0 -0.423054 -1.133631 -0.435003 19 8 0 0.417733 -1.367827 -1.562028 20 1 0 1.293782 -1.250923 -1.166723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.764143 1.089924 0.000000 4 H 1.768600 1.088223 1.775947 0.000000 5 C 2.139188 1.515064 2.158846 2.154616 0.000000 6 H 2.485565 2.150123 3.060824 2.478181 1.092245 7 C 2.792571 2.557868 2.802849 3.503619 1.556663 8 H 2.484540 2.539574 2.561035 3.614165 2.183163 9 C 3.699600 3.708281 4.176585 4.551593 2.546850 10 H 4.076247 4.017656 4.673576 4.662694 2.704865 11 C 4.748951 4.919814 5.233213 5.858309 3.929746 12 H 5.548847 5.561168 5.753093 6.502314 4.457143 13 H 4.575407 4.881460 5.051826 5.901385 4.183940 14 H 5.341156 5.626681 6.072053 6.497109 4.637936 15 O 3.296312 2.343985 2.625900 2.584874 1.421520 16 O 4.421666 3.610904 3.990491 3.843495 2.309135 17 H 4.675879 3.923514 4.138390 4.373214 2.567678 18 O 3.975692 3.483143 3.380853 4.352642 2.469613 19 O 4.023295 3.399425 2.864965 4.222032 2.927434 20 H 3.940717 3.104848 2.602455 3.729645 2.658013 6 7 8 9 10 6 H 0.000000 7 C 2.176186 0.000000 8 H 2.878604 1.095488 0.000000 9 C 2.541740 1.481556 2.123798 0.000000 10 H 2.295099 2.210678 3.034918 1.082223 0.000000 11 C 3.998825 2.578787 2.772601 1.481173 2.226911 12 H 4.631880 3.039315 3.344827 2.136913 2.771750 13 H 4.421073 2.750805 2.497665 2.136542 3.077508 14 H 4.477486 3.470105 3.677626 2.138127 2.480677 15 O 2.039398 2.456620 3.213162 3.465483 3.482247 16 O 2.452898 2.899166 3.911998 3.382472 3.100845 17 H 2.910240 2.609102 3.621678 3.061420 2.980156 18 O 3.232703 1.442041 2.038726 2.335071 3.000619 19 O 3.941967 2.333000 2.443327 3.596458 4.302645 20 H 3.676405 2.602654 2.916122 3.927209 4.440073 11 12 13 14 15 11 C 0.000000 12 H 1.096834 0.000000 13 H 1.091933 1.752863 0.000000 14 H 1.089565 1.760079 1.774416 0.000000 15 O 4.823305 5.086521 5.186086 5.598018 0.000000 16 O 4.687474 4.767773 5.314033 5.352230 1.422419 17 H 4.176633 4.082090 4.797754 4.932267 1.868550 18 O 3.047011 2.982756 3.265837 4.070330 2.587683 19 O 4.253044 4.207289 4.194085 5.316646 2.787442 20 H 4.836097 4.844852 4.901026 5.850173 2.121629 16 17 18 19 20 16 O 0.000000 17 H 0.969260 0.000000 18 O 2.763048 2.074759 0.000000 19 O 3.423450 2.882030 1.425467 0.000000 20 H 2.895430 2.548868 1.869946 0.968191 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.936338 2.533305 -1.104500 2 6 0 1.553766 1.685598 -0.808455 3 1 0 1.763566 1.092902 -1.698752 4 1 0 2.489199 2.063361 -0.400425 5 6 0 0.813343 0.862758 0.226015 6 1 0 0.624272 1.464502 1.117730 7 6 0 -0.535947 0.298393 -0.307005 8 1 0 -0.737220 0.707727 -1.303012 9 6 0 -1.688070 0.550962 0.589560 10 1 0 -1.491507 0.742105 1.636477 11 6 0 -3.077041 0.315979 0.131941 12 1 0 -3.343596 -0.745241 0.208133 13 1 0 -3.202170 0.591127 -0.917323 14 1 0 -3.797071 0.873231 0.730422 15 8 0 1.697686 -0.188104 0.592543 16 8 0 1.170620 -0.844655 1.739024 17 1 0 0.519562 -1.435974 1.331679 18 8 0 -0.464760 -1.132709 -0.469366 19 8 0 0.417300 -1.431583 -1.548533 20 1 0 1.275553 -1.392785 -1.102113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533140 1.1574995 1.1225593 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 514.4456650678 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 = 514.4337797430 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-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-p145.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000201 -0.000161 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837503744 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0057 = 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004362 0.000000056 0.000001372 2 6 -0.000001864 0.000000008 0.000005873 3 1 0.000002194 0.000001196 0.000004378 4 1 -0.000000845 -0.000002385 0.000003585 5 6 -0.000014110 0.000008326 -0.000006681 6 1 0.000003995 -0.000006226 0.000000848 7 6 0.000032129 -0.000055201 -0.000011557 8 1 0.000003191 0.000007872 0.000000421 9 6 -0.000016328 -0.000000001 0.000018441 10 1 -0.000002112 0.000008771 -0.000007725 11 6 -0.000000400 -0.000007250 -0.000002900 12 1 -0.000000393 0.000006612 -0.000006024 13 1 0.000001342 0.000003398 -0.000000721 14 1 0.000001211 0.000000674 -0.000004292 15 8 0.000003065 -0.000007600 -0.000002005 16 8 -0.000003512 -0.000008182 0.000006422 17 1 -0.000004579 -0.000000489 -0.000000401 18 8 -0.000019434 0.000050849 0.000012656 19 8 0.000015832 -0.000003635 -0.000014889 20 1 -0.000003746 0.000003208 0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055201 RMS 0.000012608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049702 RMS 0.000006962 Search for a local minimum. Step number 21 out of a maximum of 98 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.74D-08 DEPred=-8.34D-08 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.26D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 -1 1 -1 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00044 0.00187 0.00399 0.00810 0.00966 Eigenvalues --- 0.01708 0.02204 0.03416 0.04266 0.04290 Eigenvalues --- 0.04778 0.05599 0.05779 0.06250 0.07133 Eigenvalues --- 0.07262 0.07601 0.08674 0.09232 0.15646 Eigenvalues --- 0.15830 0.15955 0.15993 0.15997 0.16087 Eigenvalues --- 0.16112 0.16717 0.17295 0.18822 0.20332 Eigenvalues --- 0.20425 0.21702 0.24013 0.27474 0.29102 Eigenvalues --- 0.30470 0.30574 0.33267 0.33520 0.33726 Eigenvalues --- 0.33942 0.33982 0.34076 0.34138 0.34235 Eigenvalues --- 0.34345 0.34947 0.36860 0.38233 0.39496 Eigenvalues --- 0.43253 0.45374 0.50969 0.52919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.76186349D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15283 0.12127 -0.79201 0.72054 -0.20263 Iteration 1 RMS(Cart)= 0.00031407 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R2 2.05966 0.00000 0.00001 -0.00001 0.00000 2.05965 R3 2.05644 0.00000 0.00000 -0.00001 -0.00001 2.05644 R4 2.86306 0.00000 -0.00004 0.00001 -0.00003 2.86303 R5 2.06404 0.00000 0.00000 -0.00002 -0.00002 2.06403 R6 2.94167 -0.00002 0.00004 -0.00004 0.00000 2.94167 R7 2.68628 0.00001 0.00000 0.00003 0.00003 2.68631 R8 2.07017 0.00000 0.00001 0.00000 0.00001 2.07019 R9 2.79974 0.00002 0.00007 0.00003 0.00010 2.79984 R10 2.72506 -0.00005 -0.00020 -0.00006 -0.00026 2.72480 R11 2.04511 0.00000 0.00000 -0.00002 -0.00002 2.04509 R12 2.79901 0.00000 0.00001 -0.00001 0.00000 2.79901 R13 2.07272 -0.00001 0.00000 -0.00001 -0.00002 2.07270 R14 2.06345 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05898 0.00000 0.00000 -0.00001 -0.00002 2.05896 R16 2.68798 0.00001 0.00002 0.00001 0.00002 2.68801 R17 1.83164 0.00000 0.00002 -0.00002 0.00000 1.83164 R18 2.69374 0.00002 0.00006 0.00002 0.00008 2.69382 R19 1.82962 0.00000 0.00001 -0.00001 -0.00001 1.82961 A1 1.88618 0.00000 -0.00003 0.00000 -0.00002 1.88615 A2 1.89533 0.00000 0.00000 -0.00001 0.00000 1.89532 A3 1.90825 0.00000 0.00002 0.00001 0.00003 1.90829 A4 1.90666 0.00000 -0.00003 0.00001 -0.00001 1.90665 A5 1.93528 0.00000 0.00002 -0.00002 0.00000 1.93528 A6 1.93116 0.00000 0.00001 0.00000 0.00001 1.93116 A7 1.92071 0.00000 0.00003 -0.00002 0.00001 1.92072 A8 1.96786 0.00000 0.00001 0.00001 0.00002 1.96787 A9 1.84784 0.00001 0.00000 0.00002 0.00002 1.84786 A10 1.90630 0.00000 0.00002 -0.00001 0.00001 1.90631 A11 1.88016 0.00000 0.00001 -0.00003 -0.00002 1.88014 A12 1.93854 -0.00001 -0.00007 0.00003 -0.00004 1.93850 A13 1.91251 0.00000 -0.00003 -0.00003 -0.00006 1.91245 A14 1.98781 0.00000 -0.00006 0.00002 -0.00004 1.98777 A15 1.93431 -0.00001 0.00002 0.00004 0.00006 1.93438 A16 1.92157 0.00000 -0.00002 -0.00003 -0.00005 1.92152 A17 1.85201 0.00000 0.00010 -0.00001 0.00009 1.85211 A18 1.85012 0.00000 0.00000 0.00001 0.00001 1.85013 A19 2.06494 0.00000 0.00000 0.00002 0.00002 2.06496 A20 2.11207 0.00000 -0.00002 -0.00003 -0.00005 2.11202 A21 2.09119 0.00000 0.00001 0.00005 0.00006 2.09125 A22 1.93899 0.00000 -0.00001 0.00002 0.00001 1.93899 A23 1.94375 0.00000 0.00000 -0.00002 -0.00002 1.94373 A24 1.94858 0.00000 -0.00001 0.00001 0.00000 1.94858 A25 1.85741 0.00000 0.00000 -0.00002 -0.00002 1.85739 A26 1.87138 0.00000 0.00002 0.00003 0.00004 1.87143 A27 1.89992 0.00000 0.00000 -0.00001 -0.00001 1.89991 A28 1.89497 0.00000 -0.00003 0.00004 0.00001 1.89498 A29 1.76374 0.00000 -0.00003 0.00002 -0.00001 1.76374 A30 1.90061 -0.00001 -0.00001 0.00005 0.00004 1.90064 A31 1.76303 -0.00001 -0.00005 -0.00002 -0.00007 1.76296 D1 -1.07927 0.00000 -0.00033 0.00013 -0.00020 -1.07948 D2 1.05375 0.00000 -0.00027 0.00011 -0.00017 1.05359 D3 -3.10647 0.00000 -0.00035 0.00016 -0.00019 -3.10666 D4 3.12595 0.00000 -0.00032 0.00013 -0.00019 3.12576 D5 -1.02421 0.00000 -0.00027 0.00011 -0.00016 -1.02437 D6 1.09876 0.00000 -0.00034 0.00016 -0.00018 1.09858 D7 1.00744 0.00000 -0.00031 0.00013 -0.00018 1.00726 D8 3.14047 0.00000 -0.00025 0.00010 -0.00015 3.14032 D9 -1.01975 0.00000 -0.00033 0.00016 -0.00017 -1.01992 D10 -0.11118 0.00000 0.00001 -0.00011 -0.00011 -0.11128 D11 -2.27208 0.00000 0.00010 -0.00006 0.00004 -2.27204 D12 1.92689 0.00000 0.00013 -0.00012 0.00001 1.92690 D13 2.02994 0.00000 0.00006 -0.00014 -0.00008 2.02987 D14 -0.13096 0.00000 0.00016 -0.00009 0.00007 -0.13089 D15 -2.21518 0.00000 0.00019 -0.00015 0.00004 -2.21514 D16 -2.18194 0.00000 0.00004 -0.00016 -0.00012 -2.18206 D17 1.94034 0.00000 0.00014 -0.00011 0.00003 1.94037 D18 -0.14387 0.00000 0.00017 -0.00017 -0.00001 -0.14388 D19 2.94941 0.00000 -0.00013 0.00011 -0.00002 2.94939 D20 0.89490 0.00000 -0.00017 0.00014 -0.00003 0.89488 D21 -1.19207 0.00000 -0.00016 0.00015 -0.00001 -1.19208 D22 -0.38896 0.00001 0.00017 0.00049 0.00067 -0.38830 D23 2.93818 0.00000 0.00021 0.00028 0.00049 2.93867 D24 -2.54497 0.00001 0.00028 0.00054 0.00082 -2.54414 D25 0.78218 0.00001 0.00031 0.00033 0.00065 0.78282 D26 1.74236 0.00000 0.00016 0.00056 0.00073 1.74308 D27 -1.21369 0.00000 0.00020 0.00035 0.00055 -1.21313 D28 -1.20504 0.00001 0.00005 0.00012 0.00016 -1.20488 D29 0.86993 0.00000 0.00008 0.00009 0.00018 0.87010 D30 2.91304 0.00001 0.00011 0.00006 0.00017 2.91321 D31 1.42096 0.00000 -0.00025 -0.00043 -0.00068 1.42028 D32 -0.64630 0.00000 -0.00025 -0.00040 -0.00065 -0.64695 D33 -2.77414 0.00000 -0.00024 -0.00038 -0.00062 -2.77476 D34 -1.53232 0.00000 -0.00022 -0.00064 -0.00085 -1.53317 D35 2.68360 0.00000 -0.00021 -0.00061 -0.00082 2.68278 D36 0.55576 0.00000 -0.00021 -0.00059 -0.00079 0.55497 D37 1.42374 0.00000 -0.00005 -0.00009 -0.00014 1.42360 D38 1.45229 0.00000 -0.00015 -0.00005 -0.00020 1.45209 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.865136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5151 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5567 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4215 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4816 -DE/DX = 0.0 ! ! R10 R(7,18) 1.442 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0822 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4812 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0968 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4224 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9693 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4255 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9682 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.07 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5943 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.3348 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2435 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8832 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6472 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0488 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.75 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.8735 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2227 -DE/DX = 0.0 ! ! A11 A(6,5,15) 107.7255 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.0701 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5788 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.8932 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.8279 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.0977 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.1124 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.004 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.3122 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0125 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.8163 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0957 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3688 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6454 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.4215 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.2224 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.8576 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.5737 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0551 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.8967 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.0141 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.8379 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.3756 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -177.9875 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.1038 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.6827 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 62.9541 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.7222 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.9357 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -58.4275 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -6.3699 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -130.1808 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 110.4027 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 116.3072 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -7.5037 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -126.9202 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -125.0158 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 111.1734 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -8.2432 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 168.9886 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 51.2743 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -68.3005 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -22.2859 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 168.3452 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -145.8158 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 44.8154 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 99.8297 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -69.5391 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -69.0438 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 49.8432 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 166.9047 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 81.4152 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -37.0303 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -158.9466 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -87.7955 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 153.759 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 31.8427 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 81.5743 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 83.21 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.618744 2.631543 -1.172740 2 6 0 1.322799 1.843006 -0.908196 3 1 0 1.531086 1.260692 -1.805670 4 1 0 2.244261 2.303790 -0.557745 5 6 0 0.716740 0.971277 0.172636 6 1 0 0.528375 1.564393 1.070261 7 6 0 -0.607521 0.287843 -0.277309 8 1 0 -0.900334 0.667536 -1.262290 9 6 0 -1.723468 0.450821 0.683476 10 1 0 -1.484025 0.669525 1.715969 11 6 0 -3.111165 0.092978 0.309150 12 1 0 -3.280667 -0.986243 0.407111 13 1 0 -3.319779 0.344909 -0.732641 14 1 0 -3.840722 0.593172 0.945316 15 8 0 1.707806 0.003927 0.493169 16 8 0 1.306121 -0.682668 1.672370 17 1 0 0.685905 -1.331899 1.307273 18 8 0 -0.423054 -1.133631 -0.435003 19 8 0 0.417733 -1.367827 -1.562028 20 1 0 1.293782 -1.250923 -1.166723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.764143 1.089924 0.000000 4 H 1.768600 1.088223 1.775947 0.000000 5 C 2.139188 1.515064 2.158846 2.154616 0.000000 6 H 2.485565 2.150123 3.060824 2.478181 1.092245 7 C 2.792571 2.557868 2.802849 3.503619 1.556663 8 H 2.484540 2.539574 2.561035 3.614165 2.183163 9 C 3.699600 3.708281 4.176585 4.551593 2.546850 10 H 4.076247 4.017656 4.673576 4.662694 2.704865 11 C 4.748951 4.919814 5.233213 5.858309 3.929746 12 H 5.548847 5.561168 5.753093 6.502314 4.457143 13 H 4.575407 4.881460 5.051826 5.901385 4.183940 14 H 5.341156 5.626681 6.072053 6.497109 4.637936 15 O 3.296312 2.343985 2.625900 2.584874 1.421520 16 O 4.421666 3.610904 3.990491 3.843495 2.309135 17 H 4.675879 3.923514 4.138390 4.373214 2.567678 18 O 3.975692 3.483143 3.380853 4.352642 2.469613 19 O 4.023295 3.399425 2.864965 4.222032 2.927434 20 H 3.940717 3.104848 2.602455 3.729645 2.658013 6 7 8 9 10 6 H 0.000000 7 C 2.176186 0.000000 8 H 2.878604 1.095488 0.000000 9 C 2.541740 1.481556 2.123798 0.000000 10 H 2.295099 2.210678 3.034918 1.082223 0.000000 11 C 3.998825 2.578787 2.772601 1.481173 2.226911 12 H 4.631880 3.039315 3.344827 2.136913 2.771750 13 H 4.421073 2.750805 2.497665 2.136542 3.077508 14 H 4.477486 3.470105 3.677626 2.138127 2.480677 15 O 2.039398 2.456620 3.213162 3.465483 3.482247 16 O 2.452898 2.899166 3.911998 3.382472 3.100845 17 H 2.910240 2.609102 3.621678 3.061420 2.980156 18 O 3.232703 1.442041 2.038726 2.335071 3.000619 19 O 3.941967 2.333000 2.443327 3.596458 4.302645 20 H 3.676405 2.602654 2.916122 3.927209 4.440073 11 12 13 14 15 11 C 0.000000 12 H 1.096834 0.000000 13 H 1.091933 1.752863 0.000000 14 H 1.089565 1.760079 1.774416 0.000000 15 O 4.823305 5.086521 5.186086 5.598018 0.000000 16 O 4.687474 4.767773 5.314033 5.352230 1.422419 17 H 4.176633 4.082090 4.797754 4.932267 1.868550 18 O 3.047011 2.982756 3.265837 4.070330 2.587683 19 O 4.253044 4.207289 4.194085 5.316646 2.787442 20 H 4.836097 4.844852 4.901026 5.850173 2.121629 16 17 18 19 20 16 O 0.000000 17 H 0.969260 0.000000 18 O 2.763048 2.074759 0.000000 19 O 3.423450 2.882030 1.425467 0.000000 20 H 2.895430 2.548868 1.869946 0.968191 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.936338 2.533305 -1.104500 2 6 0 1.553766 1.685598 -0.808455 3 1 0 1.763566 1.092902 -1.698752 4 1 0 2.489199 2.063361 -0.400425 5 6 0 0.813343 0.862758 0.226015 6 1 0 0.624272 1.464502 1.117730 7 6 0 -0.535947 0.298393 -0.307005 8 1 0 -0.737220 0.707727 -1.303012 9 6 0 -1.688070 0.550962 0.589560 10 1 0 -1.491507 0.742105 1.636477 11 6 0 -3.077041 0.315979 0.131941 12 1 0 -3.343596 -0.745241 0.208133 13 1 0 -3.202170 0.591127 -0.917323 14 1 0 -3.797071 0.873231 0.730422 15 8 0 1.697686 -0.188104 0.592543 16 8 0 1.170620 -0.844655 1.739024 17 1 0 0.519562 -1.435974 1.331679 18 8 0 -0.464760 -1.132709 -0.469366 19 8 0 0.417300 -1.431583 -1.548533 20 1 0 1.275553 -1.392785 -1.102113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533140 1.1574995 1.1225593 ********************************************************************** 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 -- -19.32576 -19.32481 -19.31057 -19.30998 -10.35504 Alpha occ. eigenvalues -- -10.35462 -10.31635 -10.29163 -10.29119 -1.25408 Alpha occ. eigenvalues -- -1.23394 -1.03089 -1.02013 -0.89927 -0.86310 Alpha occ. eigenvalues -- -0.79618 -0.71469 -0.69110 -0.66059 -0.62320 Alpha occ. eigenvalues -- -0.60445 -0.57195 -0.55338 -0.53609 -0.52656 Alpha occ. eigenvalues -- -0.51473 -0.50974 -0.49372 -0.48566 -0.46740 Alpha occ. eigenvalues -- -0.45639 -0.43396 -0.40885 -0.39291 -0.38260 Alpha occ. eigenvalues -- -0.35521 -0.30123 Alpha virt. eigenvalues -- 0.02733 0.03299 0.03733 0.04223 0.05255 Alpha virt. eigenvalues -- 0.05392 0.05701 0.06391 0.06631 0.08015 Alpha virt. eigenvalues -- 0.08036 0.09492 0.09966 0.10573 0.10753 Alpha virt. eigenvalues -- 0.11035 0.11815 0.11848 0.12706 0.12841 Alpha virt. eigenvalues -- 0.13038 0.13488 0.13688 0.14730 0.15148 Alpha virt. eigenvalues -- 0.15300 0.15588 0.16027 0.16627 0.17538 Alpha virt. eigenvalues -- 0.18455 0.18995 0.19801 0.20223 0.20857 Alpha virt. eigenvalues -- 0.21469 0.21656 0.22256 0.22742 0.23304 Alpha virt. eigenvalues -- 0.23347 0.23730 0.24199 0.24839 0.24892 Alpha virt. eigenvalues -- 0.25903 0.26323 0.26471 0.26982 0.27725 Alpha virt. eigenvalues -- 0.28283 0.28512 0.28839 0.30090 0.30249 Alpha virt. eigenvalues -- 0.30773 0.31240 0.31590 0.32804 0.32831 Alpha virt. eigenvalues -- 0.33475 0.34301 0.34777 0.35187 0.35662 Alpha virt. eigenvalues -- 0.36170 0.36921 0.37403 0.37964 0.38009 Alpha virt. eigenvalues -- 0.38470 0.39013 0.39233 0.39601 0.40471 Alpha virt. eigenvalues -- 0.40661 0.41017 0.41380 0.41885 0.42075 Alpha virt. eigenvalues -- 0.42693 0.43554 0.44200 0.44687 0.44897 Alpha virt. eigenvalues -- 0.45252 0.45679 0.46291 0.46580 0.47158 Alpha virt. eigenvalues -- 0.47674 0.48543 0.48802 0.49554 0.50161 Alpha virt. eigenvalues -- 0.50624 0.50911 0.51196 0.51972 0.52666 Alpha virt. eigenvalues -- 0.52865 0.53220 0.53617 0.54369 0.54999 Alpha virt. eigenvalues -- 0.55229 0.55564 0.56579 0.57211 0.57768 Alpha virt. eigenvalues -- 0.57902 0.58649 0.59217 0.59616 0.60192 Alpha virt. eigenvalues -- 0.60930 0.61270 0.62764 0.63278 0.64306 Alpha virt. eigenvalues -- 0.64502 0.65389 0.67022 0.67418 0.69183 Alpha virt. eigenvalues -- 0.70425 0.71364 0.71920 0.72238 0.72780 Alpha virt. eigenvalues -- 0.73655 0.74853 0.75346 0.75873 0.76449 Alpha virt. eigenvalues -- 0.77113 0.77672 0.78598 0.79907 0.80213 Alpha virt. eigenvalues -- 0.80547 0.80987 0.82252 0.82385 0.82761 Alpha virt. eigenvalues -- 0.83453 0.84193 0.84982 0.85427 0.85538 Alpha virt. eigenvalues -- 0.86591 0.87467 0.88044 0.88194 0.88655 Alpha virt. eigenvalues -- 0.89768 0.90160 0.90373 0.91635 0.92406 Alpha virt. eigenvalues -- 0.92678 0.93603 0.94132 0.95246 0.95403 Alpha virt. eigenvalues -- 0.96043 0.96372 0.96921 0.97503 0.98093 Alpha virt. eigenvalues -- 0.98955 0.99482 0.99947 1.00684 1.01039 Alpha virt. eigenvalues -- 1.01404 1.02593 1.02848 1.03392 1.04487 Alpha virt. eigenvalues -- 1.05512 1.06183 1.06939 1.07116 1.08535 Alpha virt. eigenvalues -- 1.09365 1.10157 1.10565 1.11236 1.11458 Alpha virt. eigenvalues -- 1.11984 1.12718 1.13106 1.14309 1.14820 Alpha virt. eigenvalues -- 1.15119 1.16350 1.16818 1.17543 1.18164 Alpha virt. eigenvalues -- 1.19449 1.19634 1.20332 1.20812 1.21302 Alpha virt. eigenvalues -- 1.22019 1.23396 1.23850 1.24678 1.25530 Alpha virt. eigenvalues -- 1.26616 1.26793 1.27288 1.28869 1.29115 Alpha virt. eigenvalues -- 1.29717 1.30026 1.31156 1.31963 1.32641 Alpha virt. eigenvalues -- 1.33652 1.34312 1.34997 1.35847 1.36375 Alpha virt. eigenvalues -- 1.37839 1.38895 1.40201 1.41167 1.41998 Alpha virt. eigenvalues -- 1.43112 1.43581 1.44230 1.45103 1.45927 Alpha virt. eigenvalues -- 1.46005 1.47993 1.48157 1.48766 1.48919 Alpha virt. eigenvalues -- 1.49778 1.50987 1.51664 1.52227 1.53094 Alpha virt. eigenvalues -- 1.54238 1.54977 1.55253 1.55829 1.56001 Alpha virt. eigenvalues -- 1.56767 1.57596 1.58054 1.58490 1.59641 Alpha virt. eigenvalues -- 1.59837 1.60597 1.61482 1.62229 1.62535 Alpha virt. eigenvalues -- 1.63063 1.63255 1.65051 1.66873 1.67107 Alpha virt. eigenvalues -- 1.68607 1.68977 1.69886 1.71564 1.72001 Alpha virt. eigenvalues -- 1.72666 1.73104 1.73458 1.75126 1.75834 Alpha virt. eigenvalues -- 1.76085 1.76858 1.78427 1.78597 1.79167 Alpha virt. eigenvalues -- 1.79978 1.81029 1.81986 1.83391 1.84262 Alpha virt. eigenvalues -- 1.84594 1.85426 1.86602 1.87949 1.89213 Alpha virt. eigenvalues -- 1.89802 1.91030 1.91926 1.92354 1.94492 Alpha virt. eigenvalues -- 1.95549 1.95689 1.97184 1.99057 1.99429 Alpha virt. eigenvalues -- 2.00360 2.01198 2.02451 2.03708 2.05287 Alpha virt. eigenvalues -- 2.06344 2.07812 2.08577 2.09280 2.10257 Alpha virt. eigenvalues -- 2.11164 2.11899 2.13082 2.13838 2.14328 Alpha virt. eigenvalues -- 2.15354 2.16196 2.18502 2.19031 2.19878 Alpha virt. eigenvalues -- 2.21543 2.22146 2.23300 2.24880 2.25322 Alpha virt. eigenvalues -- 2.27424 2.28526 2.28788 2.30597 2.30998 Alpha virt. eigenvalues -- 2.32285 2.34822 2.36782 2.37192 2.39899 Alpha virt. eigenvalues -- 2.40461 2.41348 2.44051 2.44264 2.46108 Alpha virt. eigenvalues -- 2.46848 2.47404 2.50338 2.51379 2.53095 Alpha virt. eigenvalues -- 2.54907 2.55033 2.55857 2.57827 2.60483 Alpha virt. eigenvalues -- 2.61845 2.64917 2.67865 2.68768 2.70109 Alpha virt. eigenvalues -- 2.70578 2.71852 2.74217 2.74666 2.76748 Alpha virt. eigenvalues -- 2.77535 2.77855 2.79014 2.82022 2.82628 Alpha virt. eigenvalues -- 2.83779 2.85385 2.86290 2.90101 2.90533 Alpha virt. eigenvalues -- 2.94424 2.96682 2.97663 3.00155 3.00707 Alpha virt. eigenvalues -- 3.02683 3.04048 3.07028 3.07885 3.09684 Alpha virt. eigenvalues -- 3.10116 3.13098 3.15298 3.15669 3.17055 Alpha virt. eigenvalues -- 3.18304 3.19093 3.21790 3.24873 3.25361 Alpha virt. eigenvalues -- 3.27605 3.28877 3.29882 3.30979 3.33110 Alpha virt. eigenvalues -- 3.34478 3.35315 3.37159 3.38940 3.40371 Alpha virt. eigenvalues -- 3.41002 3.41599 3.44598 3.44907 3.45496 Alpha virt. eigenvalues -- 3.46498 3.48551 3.49360 3.49781 3.52031 Alpha virt. eigenvalues -- 3.53441 3.53882 3.56021 3.56900 3.58126 Alpha virt. eigenvalues -- 3.58875 3.62878 3.63910 3.64482 3.66131 Alpha virt. eigenvalues -- 3.67618 3.68462 3.68826 3.70153 3.71560 Alpha virt. eigenvalues -- 3.73086 3.74955 3.75338 3.75985 3.77845 Alpha virt. eigenvalues -- 3.78628 3.79452 3.82027 3.82742 3.83218 Alpha virt. eigenvalues -- 3.86103 3.87532 3.88381 3.90127 3.91974 Alpha virt. eigenvalues -- 3.92635 3.93854 3.96719 3.97251 3.99531 Alpha virt. eigenvalues -- 4.00911 4.02631 4.03813 4.03954 4.05100 Alpha virt. eigenvalues -- 4.06718 4.07892 4.10651 4.10925 4.11884 Alpha virt. eigenvalues -- 4.13627 4.14924 4.15976 4.17540 4.18315 Alpha virt. eigenvalues -- 4.19507 4.21469 4.23029 4.23576 4.26185 Alpha virt. eigenvalues -- 4.26591 4.27252 4.28000 4.29146 4.33413 Alpha virt. eigenvalues -- 4.34158 4.36381 4.37668 4.39723 4.40397 Alpha virt. eigenvalues -- 4.41727 4.43230 4.43466 4.45621 4.47295 Alpha virt. eigenvalues -- 4.48400 4.49978 4.50932 4.54414 4.55988 Alpha virt. eigenvalues -- 4.56142 4.56518 4.57591 4.58833 4.60301 Alpha virt. eigenvalues -- 4.60834 4.62687 4.63777 4.66045 4.67099 Alpha virt. eigenvalues -- 4.69159 4.69792 4.71079 4.73803 4.75350 Alpha virt. eigenvalues -- 4.78199 4.80589 4.81631 4.83575 4.84797 Alpha virt. eigenvalues -- 4.86069 4.89247 4.90341 4.93441 4.94173 Alpha virt. eigenvalues -- 4.95689 4.98912 4.99376 5.00264 5.01703 Alpha virt. eigenvalues -- 5.02992 5.04982 5.05531 5.07242 5.08959 Alpha virt. eigenvalues -- 5.09606 5.10837 5.11202 5.12263 5.14226 Alpha virt. eigenvalues -- 5.16947 5.17626 5.19567 5.20926 5.22087 Alpha virt. eigenvalues -- 5.24474 5.25553 5.26348 5.26765 5.29420 Alpha virt. eigenvalues -- 5.30999 5.33957 5.37576 5.39313 5.41297 Alpha virt. eigenvalues -- 5.45698 5.46142 5.50677 5.53227 5.54637 Alpha virt. eigenvalues -- 5.57570 5.59093 5.62072 5.62671 5.67212 Alpha virt. eigenvalues -- 5.73882 5.76814 5.79646 5.81132 5.84074 Alpha virt. eigenvalues -- 5.88469 5.91057 5.93074 5.94331 5.95591 Alpha virt. eigenvalues -- 5.99564 6.02412 6.09471 6.11642 6.16736 Alpha virt. eigenvalues -- 6.18357 6.30426 6.31244 6.33442 6.36152 Alpha virt. eigenvalues -- 6.40996 6.42999 6.46284 6.48416 6.49706 Alpha virt. eigenvalues -- 6.53779 6.54488 6.54948 6.57800 6.60170 Alpha virt. eigenvalues -- 6.62186 6.62732 6.69595 6.71135 6.71595 Alpha virt. eigenvalues -- 6.76132 6.81407 6.82587 6.89870 6.90434 Alpha virt. eigenvalues -- 6.91123 6.95883 6.96720 6.99764 7.01240 Alpha virt. eigenvalues -- 7.02176 7.05082 7.06574 7.07646 7.08329 Alpha virt. eigenvalues -- 7.10294 7.13043 7.15345 7.19990 7.21538 Alpha virt. eigenvalues -- 7.28381 7.34116 7.39482 7.40407 7.48761 Alpha virt. eigenvalues -- 7.49313 7.64393 7.66098 7.74823 7.76342 Alpha virt. eigenvalues -- 7.78185 7.83821 8.20542 8.23914 8.37420 Alpha virt. eigenvalues -- 8.41451 14.96122 15.25802 15.59488 15.82140 Alpha virt. eigenvalues -- 16.49939 17.19809 17.79101 18.61760 19.75245 Beta occ. eigenvalues -- -19.32479 -19.32428 -19.31009 -19.30990 -10.35582 Beta occ. eigenvalues -- -10.35457 -10.30554 -10.29184 -10.29164 -1.25288 Beta occ. eigenvalues -- -1.23229 -1.02885 -1.01758 -0.88478 -0.85785 Beta occ. eigenvalues -- -0.79345 -0.71053 -0.67565 -0.65813 -0.61973 Beta occ. eigenvalues -- -0.60167 -0.56722 -0.55205 -0.53275 -0.52247 Beta occ. eigenvalues -- -0.50980 -0.49860 -0.48997 -0.48503 -0.46554 Beta occ. eigenvalues -- -0.45272 -0.42964 -0.40781 -0.39155 -0.38082 Beta occ. eigenvalues -- -0.35417 Beta virt. eigenvalues -- -0.01574 0.03048 0.03433 0.03932 0.04439 Beta virt. eigenvalues -- 0.05445 0.05599 0.05872 0.06549 0.06964 Beta virt. eigenvalues -- 0.08112 0.08208 0.09722 0.10021 0.10752 Beta virt. eigenvalues -- 0.11078 0.11355 0.11947 0.12224 0.12843 Beta virt. eigenvalues -- 0.13102 0.13431 0.13680 0.13957 0.14869 Beta virt. eigenvalues -- 0.15230 0.15408 0.15892 0.16317 0.16914 Beta virt. eigenvalues -- 0.17674 0.18635 0.19090 0.19899 0.20620 Beta virt. eigenvalues -- 0.21026 0.21591 0.21770 0.22412 0.22925 Beta virt. eigenvalues -- 0.23437 0.23605 0.23844 0.24428 0.24917 Beta virt. eigenvalues -- 0.25176 0.26107 0.26495 0.26578 0.27114 Beta virt. eigenvalues -- 0.27822 0.28486 0.28662 0.29105 0.30223 Beta virt. eigenvalues -- 0.30409 0.30966 0.31444 0.31786 0.32899 Beta virt. eigenvalues -- 0.33065 0.33626 0.34391 0.34879 0.35333 Beta virt. eigenvalues -- 0.35929 0.36416 0.37020 0.37581 0.38008 Beta virt. eigenvalues -- 0.38143 0.38639 0.39156 0.39357 0.39830 Beta virt. eigenvalues -- 0.40559 0.40790 0.41076 0.41609 0.41990 Beta virt. eigenvalues -- 0.42137 0.42988 0.43686 0.44294 0.44835 Beta virt. eigenvalues -- 0.45026 0.45350 0.45900 0.46395 0.46845 Beta virt. eigenvalues -- 0.47373 0.47732 0.48763 0.48893 0.49645 Beta virt. eigenvalues -- 0.50230 0.50694 0.51082 0.51298 0.52163 Beta virt. eigenvalues -- 0.52743 0.52933 0.53308 0.53609 0.54398 Beta virt. eigenvalues -- 0.55051 0.55349 0.55588 0.56782 0.57413 Beta virt. eigenvalues -- 0.57814 0.58141 0.58696 0.59279 0.59797 Beta virt. eigenvalues -- 0.60286 0.61005 0.61379 0.62883 0.63261 Beta virt. eigenvalues -- 0.64343 0.64658 0.65522 0.66940 0.67456 Beta virt. eigenvalues -- 0.69260 0.70455 0.71308 0.71931 0.72292 Beta virt. eigenvalues -- 0.72783 0.73950 0.74858 0.75530 0.76031 Beta virt. eigenvalues -- 0.76559 0.77045 0.77649 0.78810 0.79942 Beta virt. eigenvalues -- 0.80435 0.80556 0.80985 0.82365 0.82471 Beta virt. eigenvalues -- 0.82673 0.83444 0.84196 0.85014 0.85488 Beta virt. eigenvalues -- 0.85575 0.86576 0.87516 0.88092 0.88254 Beta virt. eigenvalues -- 0.88731 0.89840 0.90346 0.90510 0.91755 Beta virt. eigenvalues -- 0.92443 0.92756 0.93678 0.94299 0.95283 Beta virt. eigenvalues -- 0.95343 0.96118 0.96519 0.96968 0.97672 Beta virt. eigenvalues -- 0.98241 0.99004 0.99626 0.99956 1.00871 Beta virt. eigenvalues -- 1.01104 1.01465 1.02595 1.02941 1.03445 Beta virt. eigenvalues -- 1.04551 1.05658 1.06312 1.06947 1.07149 Beta virt. eigenvalues -- 1.08635 1.09344 1.10157 1.10621 1.11259 Beta virt. eigenvalues -- 1.11513 1.11951 1.12695 1.13240 1.14361 Beta virt. eigenvalues -- 1.14866 1.15184 1.16514 1.16801 1.17511 Beta virt. eigenvalues -- 1.18171 1.19415 1.19637 1.20420 1.20781 Beta virt. eigenvalues -- 1.21387 1.22102 1.23439 1.23925 1.24654 Beta virt. eigenvalues -- 1.25546 1.26616 1.27016 1.27376 1.28889 Beta virt. eigenvalues -- 1.29052 1.29690 1.30094 1.31147 1.31961 Beta virt. eigenvalues -- 1.32622 1.33641 1.34311 1.35003 1.35883 Beta virt. eigenvalues -- 1.36429 1.37841 1.38941 1.40245 1.41130 Beta virt. eigenvalues -- 1.42080 1.43204 1.43615 1.44463 1.45206 Beta virt. eigenvalues -- 1.45970 1.46040 1.48119 1.48259 1.48836 Beta virt. eigenvalues -- 1.48969 1.49960 1.51031 1.51880 1.52429 Beta virt. eigenvalues -- 1.53160 1.54400 1.55059 1.55342 1.55947 Beta virt. eigenvalues -- 1.56081 1.56830 1.57626 1.58156 1.58581 Beta virt. eigenvalues -- 1.59746 1.59906 1.60667 1.61563 1.62315 Beta virt. eigenvalues -- 1.62613 1.63229 1.63571 1.65091 1.66881 Beta virt. eigenvalues -- 1.67254 1.68825 1.69301 1.70046 1.71604 Beta virt. eigenvalues -- 1.72171 1.72854 1.73181 1.73639 1.75180 Beta virt. eigenvalues -- 1.75951 1.76180 1.77166 1.78511 1.78677 Beta virt. eigenvalues -- 1.79271 1.80126 1.81221 1.82074 1.83492 Beta virt. eigenvalues -- 1.84601 1.84773 1.85590 1.86806 1.88146 Beta virt. eigenvalues -- 1.89473 1.89873 1.91373 1.92045 1.92602 Beta virt. eigenvalues -- 1.94701 1.95640 1.95775 1.97295 1.99219 Beta virt. eigenvalues -- 1.99580 2.00626 2.01291 2.02584 2.03881 Beta virt. eigenvalues -- 2.05518 2.06436 2.08009 2.08785 2.09448 Beta virt. eigenvalues -- 2.10321 2.11207 2.12013 2.13238 2.13995 Beta virt. eigenvalues -- 2.14441 2.15659 2.16396 2.18866 2.19090 Beta virt. eigenvalues -- 2.20152 2.21625 2.22239 2.23606 2.25080 Beta virt. eigenvalues -- 2.25558 2.27640 2.28634 2.28981 2.30713 Beta virt. eigenvalues -- 2.31267 2.32364 2.34979 2.36861 2.37411 Beta virt. eigenvalues -- 2.40048 2.40466 2.41385 2.44368 2.44576 Beta virt. eigenvalues -- 2.46161 2.47020 2.47558 2.50424 2.51571 Beta virt. eigenvalues -- 2.53217 2.54926 2.55182 2.56282 2.57901 Beta virt. eigenvalues -- 2.60578 2.61998 2.65030 2.68025 2.68897 Beta virt. eigenvalues -- 2.70219 2.70711 2.72000 2.74291 2.74769 Beta virt. eigenvalues -- 2.76937 2.77589 2.78014 2.79087 2.82085 Beta virt. eigenvalues -- 2.82732 2.83877 2.85816 2.86642 2.90285 Beta virt. eigenvalues -- 2.90904 2.94539 2.96890 2.97903 3.00253 Beta virt. eigenvalues -- 3.00896 3.03092 3.04390 3.07194 3.08155 Beta virt. eigenvalues -- 3.10267 3.10748 3.13335 3.15643 3.16524 Beta virt. eigenvalues -- 3.17307 3.18817 3.19828 3.21989 3.25251 Beta virt. eigenvalues -- 3.25824 3.28108 3.29442 3.30385 3.31265 Beta virt. eigenvalues -- 3.33282 3.35028 3.36062 3.37825 3.39359 Beta virt. eigenvalues -- 3.41023 3.41483 3.42109 3.44686 3.45477 Beta virt. eigenvalues -- 3.45835 3.46993 3.48647 3.49772 3.50065 Beta virt. eigenvalues -- 3.52255 3.53967 3.54133 3.56362 3.57312 Beta virt. eigenvalues -- 3.59009 3.59840 3.63262 3.64445 3.64924 Beta virt. eigenvalues -- 3.66318 3.67788 3.68796 3.69618 3.70744 Beta virt. eigenvalues -- 3.72134 3.73412 3.75224 3.75939 3.76506 Beta virt. eigenvalues -- 3.78267 3.79365 3.79720 3.82949 3.83122 Beta virt. eigenvalues -- 3.83524 3.86337 3.87900 3.88830 3.90735 Beta virt. eigenvalues -- 3.92185 3.93178 3.94461 3.97471 3.97828 Beta virt. eigenvalues -- 3.99665 4.01499 4.02991 4.03949 4.04390 Beta virt. eigenvalues -- 4.05750 4.07306 4.07999 4.10987 4.11313 Beta virt. eigenvalues -- 4.12442 4.13919 4.15070 4.16297 4.17708 Beta virt. eigenvalues -- 4.18621 4.19773 4.21710 4.23335 4.23757 Beta virt. eigenvalues -- 4.26343 4.27174 4.27728 4.28338 4.29460 Beta virt. eigenvalues -- 4.33673 4.34348 4.36600 4.37870 4.40034 Beta virt. eigenvalues -- 4.40767 4.41914 4.43461 4.43651 4.46115 Beta virt. eigenvalues -- 4.47821 4.48722 4.50204 4.51191 4.54671 Beta virt. eigenvalues -- 4.56206 4.56360 4.56740 4.57736 4.59214 Beta virt. eigenvalues -- 4.60589 4.61334 4.62884 4.64029 4.66672 Beta virt. eigenvalues -- 4.67194 4.69417 4.69966 4.71302 4.74045 Beta virt. eigenvalues -- 4.75631 4.78299 4.80749 4.81901 4.83796 Beta virt. eigenvalues -- 4.85024 4.86305 4.89699 4.90573 4.93733 Beta virt. eigenvalues -- 4.94387 4.95944 4.99210 4.99527 5.00396 Beta virt. eigenvalues -- 5.02150 5.03201 5.05212 5.05910 5.07492 Beta virt. eigenvalues -- 5.09262 5.09847 5.11155 5.11414 5.12369 Beta virt. eigenvalues -- 5.14515 5.17013 5.18006 5.19756 5.21211 Beta virt. eigenvalues -- 5.22241 5.24837 5.25809 5.26525 5.26913 Beta virt. eigenvalues -- 5.29580 5.31161 5.34209 5.37778 5.39530 Beta virt. eigenvalues -- 5.41578 5.45993 5.46344 5.50812 5.53510 Beta virt. eigenvalues -- 5.54818 5.57814 5.59215 5.62157 5.62859 Beta virt. eigenvalues -- 5.67292 5.74121 5.77195 5.79810 5.81540 Beta virt. eigenvalues -- 5.84283 5.88675 5.91235 5.93120 5.94541 Beta virt. eigenvalues -- 5.95842 5.99993 6.02786 6.09507 6.11775 Beta virt. eigenvalues -- 6.16829 6.18453 6.30556 6.31480 6.33555 Beta virt. eigenvalues -- 6.36217 6.41121 6.43131 6.46409 6.48536 Beta virt. eigenvalues -- 6.49905 6.53877 6.54574 6.55028 6.57870 Beta virt. eigenvalues -- 6.60198 6.62248 6.62813 6.69710 6.71207 Beta virt. eigenvalues -- 6.71657 6.76243 6.81529 6.82641 6.89937 Beta virt. eigenvalues -- 6.90544 6.91198 6.95983 6.96828 6.99800 Beta virt. eigenvalues -- 7.01295 7.02235 7.05285 7.06631 7.07767 Beta virt. eigenvalues -- 7.08429 7.10370 7.13117 7.15405 7.20055 Beta virt. eigenvalues -- 7.21648 7.28482 7.34195 7.39669 7.40575 Beta virt. eigenvalues -- 7.48909 7.49400 7.64527 7.66139 7.74856 Beta virt. eigenvalues -- 7.76473 7.78349 7.83930 8.20696 8.23957 Beta virt. eigenvalues -- 8.37575 8.41471 14.96475 15.25873 15.59513 Beta virt. eigenvalues -- 15.82350 16.51193 17.19807 17.79108 18.61787 Beta virt. eigenvalues -- 19.75593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355755 0.357558 -0.013401 -0.001260 0.013298 0.001719 2 C 0.357558 6.350377 0.374094 0.531664 -0.396584 -0.195443 3 H -0.013401 0.374094 0.417012 -0.020418 -0.038260 0.011235 4 H -0.001260 0.531664 -0.020418 0.441587 -0.091931 -0.069482 5 C 0.013298 -0.396584 -0.038260 -0.091931 6.192644 0.287455 6 H 0.001719 -0.195443 0.011235 -0.069482 0.287455 0.858956 7 C 0.014734 0.068195 -0.057580 0.016100 -0.525544 -0.120219 8 H -0.010346 -0.039074 -0.011302 -0.004231 0.028009 0.017235 9 C -0.003256 -0.008433 0.017131 -0.004086 0.135464 -0.003723 10 H 0.000390 -0.001874 0.001537 -0.000946 -0.037840 -0.019479 11 C 0.000143 -0.016528 -0.002695 -0.001032 -0.027618 0.000390 12 H 0.000085 0.000243 -0.000062 -0.000012 0.001828 -0.000152 13 H -0.000210 0.000013 0.000195 0.000075 0.006963 -0.000188 14 H -0.000014 0.000210 -0.000218 0.000029 0.000149 -0.001631 15 O -0.003018 0.106457 0.002458 0.032736 -0.130483 -0.194483 16 O 0.001269 -0.011413 -0.002638 -0.000592 -0.032527 -0.060472 17 H 0.000011 0.004055 0.000884 -0.000573 0.027167 0.002175 18 O 0.003102 0.010533 -0.005794 -0.001448 0.090273 -0.004901 19 O 0.000853 -0.014999 -0.001927 0.002734 -0.002249 0.000151 20 H -0.000483 0.017865 0.003543 0.000867 -0.027786 0.008389 7 8 9 10 11 12 1 H 0.014734 -0.010346 -0.003256 0.000390 0.000143 0.000085 2 C 0.068195 -0.039074 -0.008433 -0.001874 -0.016528 0.000243 3 H -0.057580 -0.011302 0.017131 0.001537 -0.002695 -0.000062 4 H 0.016100 -0.004231 -0.004086 -0.000946 -0.001032 -0.000012 5 C -0.525544 0.028009 0.135464 -0.037840 -0.027618 0.001828 6 H -0.120219 0.017235 -0.003723 -0.019479 0.000390 -0.000152 7 C 6.486320 0.283855 -0.856454 0.042428 0.099396 -0.010547 8 H 0.283855 0.894747 -0.456437 0.050295 0.015989 -0.007630 9 C -0.856454 -0.456437 8.022468 0.058773 -0.263455 0.017854 10 H 0.042428 0.050295 0.058773 0.606370 -0.073085 -0.009021 11 C 0.099396 0.015989 -0.263455 -0.073085 6.040035 0.370208 12 H -0.010547 -0.007630 0.017854 -0.009021 0.370208 0.339340 13 H -0.013862 -0.001463 0.014548 -0.000608 0.380527 0.010826 14 H -0.012660 -0.015066 -0.025855 -0.027143 0.424154 0.000695 15 O 0.148571 -0.010062 -0.018208 -0.003609 0.004338 -0.000553 16 O 0.007396 0.000664 -0.009955 0.003191 -0.002130 0.000018 17 H -0.033296 0.006860 -0.004165 -0.005810 0.001893 0.000926 18 O -0.051837 -0.153278 0.049361 -0.011065 -0.015765 0.008949 19 O -0.067587 0.018140 -0.016779 0.001686 0.003970 -0.002096 20 H -0.021633 -0.005974 0.011780 0.000628 -0.002582 -0.000298 13 14 15 16 17 18 1 H -0.000210 -0.000014 -0.003018 0.001269 0.000011 0.003102 2 C 0.000013 0.000210 0.106457 -0.011413 0.004055 0.010533 3 H 0.000195 -0.000218 0.002458 -0.002638 0.000884 -0.005794 4 H 0.000075 0.000029 0.032736 -0.000592 -0.000573 -0.001448 5 C 0.006963 0.000149 -0.130483 -0.032527 0.027167 0.090273 6 H -0.000188 -0.001631 -0.194483 -0.060472 0.002175 -0.004901 7 C -0.013862 -0.012660 0.148571 0.007396 -0.033296 -0.051837 8 H -0.001463 -0.015066 -0.010062 0.000664 0.006860 -0.153278 9 C 0.014548 -0.025855 -0.018208 -0.009955 -0.004165 0.049361 10 H -0.000608 -0.027143 -0.003609 0.003191 -0.005810 -0.011065 11 C 0.380527 0.424154 0.004338 -0.002130 0.001893 -0.015765 12 H 0.010826 0.000695 -0.000553 0.000018 0.000926 0.008949 13 H 0.359792 -0.010881 -0.000294 -0.000158 0.000420 -0.011132 14 H -0.010881 0.401354 0.000087 0.000425 -0.000091 0.005896 15 O -0.000294 0.000087 8.757371 -0.220529 0.034381 -0.015685 16 O -0.000158 0.000425 -0.220529 8.612780 0.166525 -0.010670 17 H 0.000420 -0.000091 0.034381 0.166525 0.552512 -0.013058 18 O -0.011132 0.005896 -0.015685 -0.010670 -0.013058 8.777442 19 O 0.000507 -0.000528 -0.011925 0.005110 0.005216 -0.251107 20 H -0.000460 -0.000017 -0.001788 0.006329 -0.004585 0.045757 19 20 1 H 0.000853 -0.000483 2 C -0.014999 0.017865 3 H -0.001927 0.003543 4 H 0.002734 0.000867 5 C -0.002249 -0.027786 6 H 0.000151 0.008389 7 C -0.067587 -0.021633 8 H 0.018140 -0.005974 9 C -0.016779 0.011780 10 H 0.001686 0.000628 11 C 0.003970 -0.002582 12 H -0.002096 -0.000298 13 H 0.000507 -0.000460 14 H -0.000528 -0.000017 15 O -0.011925 -0.001788 16 O 0.005110 0.006329 17 H 0.005216 -0.004585 18 O -0.251107 0.045757 19 O 8.582297 0.173466 20 H 0.173466 0.550922 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000253 0.000602 0.000209 0.000288 0.001932 -0.001269 2 C 0.000602 0.011730 -0.002340 -0.000401 0.003409 -0.005971 3 H 0.000209 -0.002340 0.001473 -0.000439 0.001892 0.000220 4 H 0.000288 -0.000401 -0.000439 0.000484 -0.001865 0.000738 5 C 0.001932 0.003409 0.001892 -0.001865 0.027898 -0.005974 6 H -0.001269 -0.005971 0.000220 0.000738 -0.005974 0.003016 7 C -0.001558 -0.008189 -0.002643 -0.000047 -0.036774 0.013091 8 H -0.001561 -0.003890 -0.001128 -0.000029 -0.014420 0.002855 9 C 0.002113 0.001791 0.000599 0.001700 -0.012242 -0.005485 10 H -0.000006 -0.000354 -0.000010 -0.000163 -0.000228 0.002784 11 C 0.000035 0.000069 0.000014 -0.000287 -0.004621 0.000424 12 H -0.000032 0.000165 0.000028 0.000008 -0.000132 -0.000258 13 H 0.000031 0.000092 0.000005 0.000002 -0.000121 -0.000249 14 H 0.000035 -0.000078 -0.000020 -0.000021 -0.000195 0.000305 15 O -0.000088 0.000737 0.000404 0.000103 0.004079 -0.001475 16 O 0.000031 0.000403 0.000052 -0.000071 0.002795 -0.000829 17 H 0.000018 0.000317 0.000047 -0.000014 0.001724 -0.000933 18 O -0.000425 0.001530 0.001196 0.000171 0.031770 -0.001659 19 O 0.000197 -0.001021 -0.000826 0.000085 -0.010358 0.000739 20 H -0.000009 -0.000437 -0.000084 -0.000025 -0.001473 0.000524 7 8 9 10 11 12 1 H -0.001558 -0.001561 0.002113 -0.000006 0.000035 -0.000032 2 C -0.008189 -0.003890 0.001791 -0.000354 0.000069 0.000165 3 H -0.002643 -0.001128 0.000599 -0.000010 0.000014 0.000028 4 H -0.000047 -0.000029 0.001700 -0.000163 -0.000287 0.000008 5 C -0.036774 -0.014420 -0.012242 -0.000228 -0.004621 -0.000132 6 H 0.013091 0.002855 -0.005485 0.002784 0.000424 -0.000258 7 C 0.074929 0.059367 -0.110541 0.023276 0.026722 -0.002738 8 H 0.059367 0.061127 -0.058728 0.003262 0.004788 -0.000329 9 C -0.110541 -0.058728 1.359017 -0.041401 -0.094365 -0.005092 10 H 0.023276 0.003262 -0.041401 -0.070331 0.009858 0.000798 11 C 0.026722 0.004788 -0.094365 0.009858 -0.036470 0.016106 12 H -0.002738 -0.000329 -0.005092 0.000798 0.016106 0.038150 13 H -0.001300 0.000240 -0.005480 -0.001005 0.004640 0.001983 14 H 0.005179 0.000465 -0.007870 0.001293 0.008316 -0.003250 15 O -0.008430 -0.002782 0.005167 -0.000178 -0.000183 0.000016 16 O -0.005543 -0.000288 -0.001408 -0.000533 -0.000393 0.000001 17 H -0.004681 -0.000374 0.001811 0.000517 -0.000695 0.000047 18 O -0.062240 -0.030792 0.008122 -0.003888 0.000678 0.000294 19 O 0.018479 0.007845 -0.004010 0.000460 0.000897 -0.000227 20 H 0.003121 0.001026 -0.000906 0.000061 0.000180 -0.000060 13 14 15 16 17 18 1 H 0.000031 0.000035 -0.000088 0.000031 0.000018 -0.000425 2 C 0.000092 -0.000078 0.000737 0.000403 0.000317 0.001530 3 H 0.000005 -0.000020 0.000404 0.000052 0.000047 0.001196 4 H 0.000002 -0.000021 0.000103 -0.000071 -0.000014 0.000171 5 C -0.000121 -0.000195 0.004079 0.002795 0.001724 0.031770 6 H -0.000249 0.000305 -0.001475 -0.000829 -0.000933 -0.001659 7 C -0.001300 0.005179 -0.008430 -0.005543 -0.004681 -0.062240 8 H 0.000240 0.000465 -0.002782 -0.000288 -0.000374 -0.030792 9 C -0.005480 -0.007870 0.005167 -0.001408 0.001811 0.008122 10 H -0.001005 0.001293 -0.000178 -0.000533 0.000517 -0.003888 11 C 0.004640 0.008316 -0.000183 -0.000393 -0.000695 0.000678 12 H 0.001983 -0.003250 0.000016 0.000001 0.000047 0.000294 13 H -0.000358 0.001517 0.000122 0.000016 0.000051 0.001023 14 H 0.001517 0.007905 -0.000036 -0.000043 -0.000090 -0.000287 15 O 0.000122 -0.000036 0.002487 -0.000229 0.000273 0.001256 16 O 0.000016 -0.000043 -0.000229 0.004731 0.001107 0.001214 17 H 0.000051 -0.000090 0.000273 0.001107 -0.003003 0.001486 18 O 0.001023 -0.000287 0.001256 0.001214 0.001486 0.098524 19 O -0.000319 0.000103 -0.000187 -0.000376 -0.000207 -0.013464 20 H -0.000062 0.000039 -0.000101 -0.000153 -0.000126 -0.002555 19 20 1 H 0.000197 -0.000009 2 C -0.001021 -0.000437 3 H -0.000826 -0.000084 4 H 0.000085 -0.000025 5 C -0.010358 -0.001473 6 H 0.000739 0.000524 7 C 0.018479 0.003121 8 H 0.007845 0.001026 9 C -0.004010 -0.000906 10 H 0.000460 0.000061 11 C 0.000897 0.000180 12 H -0.000227 -0.000060 13 H -0.000319 -0.000062 14 H 0.000103 0.000039 15 O -0.000187 -0.000101 16 O -0.000376 -0.000153 17 H -0.000207 -0.000126 18 O -0.013464 -0.002555 19 O 0.025431 0.001828 20 H 0.001828 -0.000465 Mulliken charges and spin densities: 1 2 1 H 0.283072 0.000795 2 C -1.136915 -0.001835 3 H 0.326209 -0.001351 4 H 0.170220 0.000218 5 C 0.527572 -0.012903 6 H 0.482469 0.000596 7 C 0.604225 -0.020521 8 H 0.399070 0.026652 9 C -0.656572 1.032791 10 H 0.425181 -0.075787 11 C -0.936151 -0.064288 12 H 0.279401 0.045478 13 H 0.265390 0.000826 14 H 0.261105 0.013269 15 O -0.475763 0.000955 16 O -0.452621 0.000487 17 H 0.258554 -0.002725 18 O -0.445572 0.031954 19 O -0.424934 0.025068 20 H 0.246060 0.000321 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.357413 -0.002173 5 C 1.010040 -0.012307 7 C 1.003295 0.006131 9 C -0.231390 0.957004 11 C -0.130254 -0.004715 15 O -0.475763 0.000955 16 O -0.194067 -0.002238 18 O -0.445572 0.031954 19 O -0.178874 0.025389 Electronic spatial extent (au): = 1299.7046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3399 Y= 2.1613 Z= -0.2440 Tot= 2.5546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2096 YY= -54.1036 ZZ= -58.6696 XY= 0.1278 XZ= -4.7110 YZ= -2.1290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1180 YY= 1.2240 ZZ= -3.3420 XY= 0.1278 XZ= -4.7110 YZ= -2.1290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4004 YYY= -12.3412 ZZZ= 0.0768 XYY= 9.4236 XXY= -2.2631 XXZ= -6.8788 XZZ= -2.1861 YZZ= 1.8762 YYZ= 5.5295 XYZ= 4.0913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.5990 YYYY= -400.3692 ZZZZ= -368.7608 XXXY= -2.7511 XXXZ= -10.4326 YYYX= -3.1145 YYYZ= -9.5830 ZZZX= -3.3559 ZZZY= 0.5540 XXYY= -211.5959 XXZZ= -209.9479 YYZZ= -127.2463 XXYZ= 11.8903 YYXZ= -0.5231 ZZXY= -1.4404 N-N= 5.144337797430D+02 E-N=-2.195889109753D+03 KE= 4.949979108722D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04098 0.01462 0.01367 2 C(13) -0.00068 -0.76678 -0.27361 -0.25577 3 H(1) 0.00005 0.22578 0.08056 0.07531 4 H(1) 0.00001 0.02943 0.01050 0.00982 5 C(13) 0.00366 4.11434 1.46810 1.37240 6 H(1) 0.00030 1.35471 0.48339 0.45188 7 C(13) -0.01739 -19.55025 -6.97602 -6.52126 8 H(1) 0.01101 49.21388 17.56074 16.41598 9 C(13) 0.03512 39.47851 14.08691 13.16861 10 H(1) -0.01292 -57.74248 -20.60395 -19.26082 11 C(13) -0.02593 -29.14917 -10.40115 -9.72312 12 H(1) 0.03015 134.75834 48.08512 44.95054 13 H(1) 0.00806 36.04893 12.86315 12.02463 14 H(1) 0.00664 29.66086 10.58373 9.89380 15 O(17) 0.00004 -0.02430 -0.00867 -0.00811 16 O(17) 0.00247 -1.49746 -0.53433 -0.49950 17 H(1) -0.00011 -0.47599 -0.16984 -0.15877 18 O(17) 0.12792 -77.54731 -27.67081 -25.86700 19 O(17) -0.00228 1.38399 0.49384 0.46165 20 H(1) -0.00030 -1.36206 -0.48602 -0.45433 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001842 -0.000655 -0.001187 2 Atom 0.003129 -0.001308 -0.001821 3 Atom 0.002159 -0.001637 -0.000522 4 Atom 0.002298 -0.000933 -0.001365 5 Atom 0.012601 -0.007211 -0.005390 6 Atom 0.011273 -0.004498 -0.006775 7 Atom 0.006014 -0.009681 0.003667 8 Atom -0.003772 -0.006755 0.010527 9 Atom -0.542700 0.995957 -0.453257 10 Atom -0.068406 0.003317 0.065089 11 Atom 0.003333 0.012866 -0.016199 12 Atom 0.006347 0.003078 -0.009425 13 Atom 0.004630 -0.008634 0.004004 14 Atom 0.016343 -0.008808 -0.007535 15 Atom 0.004143 0.002473 -0.006616 16 Atom 0.012273 -0.006753 -0.005519 17 Atom 0.003483 0.000335 -0.003818 18 Atom -0.091162 0.168030 -0.076868 19 Atom -0.013850 -0.007893 0.021743 20 Atom 0.004767 -0.003421 -0.001346 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003193 -0.002890 -0.001703 2 Atom 0.001470 -0.001865 -0.000173 3 Atom 0.000765 -0.002428 -0.000362 4 Atom 0.001281 -0.000825 -0.000258 5 Atom 0.001854 -0.004299 -0.000149 6 Atom 0.005059 0.004927 0.001932 7 Atom 0.000684 -0.010589 0.006170 8 Atom -0.000823 -0.012888 -0.000862 9 Atom -0.035796 0.008875 -0.365312 10 Atom 0.002849 0.023162 0.010474 11 Atom 0.006176 0.006879 -0.001887 12 Atom 0.011049 0.003988 0.001501 13 Atom 0.000105 0.012141 0.001687 14 Atom -0.002568 -0.002601 -0.000572 15 Atom -0.004657 -0.000567 0.000598 16 Atom -0.006758 0.008914 -0.003376 17 Atom -0.005787 0.003340 -0.001725 18 Atom 0.000714 0.008526 -0.034759 19 Atom -0.049003 -0.048712 0.065754 20 Atom -0.003005 -0.000320 0.002525 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -1.616 -0.577 -0.539 0.6512 -0.4243 0.6292 1 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 -0.1262 0.7570 0.6411 Bcc 0.0057 3.020 1.077 1.007 0.7483 0.4969 -0.4395 Baa -0.0025 -0.342 -0.122 -0.114 0.3692 -0.3163 0.8739 2 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 -0.1318 0.9130 0.3861 Bcc 0.0041 0.555 0.198 0.185 0.9200 0.2577 -0.2954 Baa -0.0020 -1.058 -0.377 -0.353 0.5220 -0.3322 0.7856 3 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.0441 0.9303 0.3641 Bcc 0.0037 1.987 0.709 0.663 0.8518 0.1554 -0.5003 Baa -0.0015 -0.824 -0.294 -0.275 0.2367 -0.0869 0.9677 4 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 -0.2937 0.9430 0.1565 Bcc 0.0029 1.557 0.556 0.519 0.9261 0.3212 -0.1977 Baa -0.0074 -0.998 -0.356 -0.333 -0.1353 0.9675 -0.2136 5 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 0.1932 0.2372 0.9520 Bcc 0.0137 1.843 0.658 0.615 0.9718 0.0876 -0.2191 Baa -0.0082 -4.375 -1.561 -1.459 -0.1730 -0.2594 0.9501 6 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 -0.3279 0.9248 0.1928 Bcc 0.0141 7.517 2.682 2.507 0.9287 0.2782 0.2451 Baa -0.0135 -1.807 -0.645 -0.603 -0.2886 0.8300 -0.4773 7 C(13) Bbb -0.0026 -0.343 -0.122 -0.114 0.6376 0.5385 0.5509 Bcc 0.0160 2.150 0.767 0.717 0.7143 -0.1453 -0.6846 Baa -0.0116 -6.206 -2.214 -2.070 0.8375 0.2291 0.4961 8 H(1) Bbb -0.0065 -3.462 -1.235 -1.155 -0.2039 0.9733 -0.1051 Bcc 0.0181 9.668 3.450 3.225 -0.5069 -0.0131 0.8619 Baa -0.5436 -72.942 -26.028 -24.331 0.9945 -0.0016 -0.1043 9 C(13) Bbb -0.5401 -72.476 -25.861 -24.175 0.1018 0.2324 0.9673 Bcc 1.0837 145.418 51.889 48.506 -0.0227 0.9726 -0.2313 Baa -0.0723 -38.590 -13.770 -12.872 0.9862 -0.0143 -0.1651 10 H(1) Bbb 0.0016 0.854 0.305 0.285 -0.0122 0.9873 -0.1584 Bcc 0.0707 37.735 13.465 12.587 0.1653 0.1582 0.9735 Baa -0.0188 -2.525 -0.901 -0.842 -0.3246 0.1192 0.9383 11 C(13) Bbb 0.0029 0.383 0.137 0.128 0.8270 -0.4456 0.3427 Bcc 0.0160 2.142 0.764 0.714 0.4590 0.8873 0.0461 Baa -0.0106 -5.633 -2.010 -1.879 -0.3249 0.1607 0.9320 12 H(1) Bbb -0.0059 -3.172 -1.132 -1.058 -0.5702 0.7529 -0.3286 Bcc 0.0165 8.805 3.142 2.937 0.7545 0.6382 0.1530 Baa -0.0095 -5.056 -1.804 -1.687 0.3671 0.8229 -0.4336 13 H(1) Bbb -0.0070 -3.761 -1.342 -1.254 0.5966 -0.5659 -0.5690 Bcc 0.0165 8.817 3.146 2.941 0.7136 0.0498 0.6987 Baa -0.0095 -5.055 -1.804 -1.686 0.1327 0.8882 0.4400 14 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.0491 -0.4492 0.8921 Bcc 0.0169 8.998 3.211 3.002 0.9899 -0.0967 -0.1032 Baa -0.0067 0.482 0.172 0.161 0.0310 -0.0495 0.9983 15 O(17) Bbb -0.0014 0.103 0.037 0.034 0.6428 0.7658 0.0180 Bcc 0.0081 -0.585 -0.209 -0.195 0.7654 -0.6411 -0.0556 Baa -0.0096 0.697 0.249 0.233 -0.1287 0.6119 0.7804 16 O(17) Bbb -0.0086 0.623 0.222 0.208 0.4529 0.7363 -0.5027 Bcc 0.0182 -1.320 -0.471 -0.440 0.8822 -0.2887 0.3720 Baa -0.0052 -2.794 -0.997 -0.932 -0.4817 -0.2393 0.8430 17 H(1) Bbb -0.0037 -1.997 -0.712 -0.666 0.4156 0.7845 0.4602 Bcc 0.0090 4.791 1.709 1.598 0.7715 -0.5720 0.2785 Baa -0.0962 6.961 2.484 2.322 0.8615 -0.0685 -0.5032 18 O(17) Bbb -0.0767 5.548 1.980 1.851 0.5078 0.1197 0.8531 Bcc 0.1729 -12.509 -4.463 -4.172 -0.0018 0.9904 -0.1379 Baa -0.0642 4.648 1.659 1.550 0.4225 0.8194 -0.3873 19 O(17) Bbb -0.0477 3.449 1.231 1.151 0.7688 -0.0976 0.6320 Bcc 0.1119 -8.098 -2.889 -2.701 -0.4801 0.5648 0.6712 Baa -0.0057 -3.021 -1.078 -1.008 0.2295 0.8474 -0.4789 20 H(1) Bbb -0.0003 -0.142 -0.051 -0.047 0.2980 0.4072 0.8634 Bcc 0.0059 3.162 1.128 1.055 0.9266 -0.3408 -0.1591 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.61874418 33,2.631542517,-1.1727401979\C,1.3227994953,1.843006457,-0.9081957065\ H,1.5310861585,1.2606915825,-1.8056697673\H,2.2442611045,2.3037897602, -0.5577451328\C,0.7167398735,0.9712765732,0.1726363245\H,0.5283747928, 1.5643928799,1.0702614459\C,-0.6075207271,0.2878427962,-0.2773092947\H ,-0.9003344133,0.6675360281,-1.2622900601\C,-1.7234681989,0.4508206932 ,0.683475595\H,-1.4840248344,0.6695253286,1.7159688304\C,-3.1111652522 ,0.0929784277,0.3091503464\H,-3.2806668823,-0.986242847,0.4071113046\H ,-3.319779364,0.3449093443,-0.7326406226\H,-3.8407216967,0.5931723609, 0.9453155532\O,1.7078056404,0.0039269515,0.493169444\O,1.3061209698,-0 .6826681988,1.6723699172\H,0.6859047443,-1.3318993162,1.3072729494\O,- 0.4230535808,-1.1336306178,-0.4350030558\O,0.417732962,-1.367826662,-1 .5620284247\H,1.2937820251,-1.2509230584,-1.1667234481\\Version=EM64L- G09RevD.01\State=2-A\HF=-497.8375037\S2=0.754781\S2-1=0.\S2A=0.750018\ RMSD=7.965e-09\RMSF=1.261e-05\Dipole=-0.6029559,0.8010548,-0.0701094\Q uadrupole=1.1539585,0.8894976,-2.0434561,0.0029299,-3.5636538,-1.91678 16\PG=C01 [X(C5H11O4)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 6 days 5 hours 16 minutes 40.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 17:15:58 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p145.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.6187441833,2.631542517,-1.1727401979 C,0,1.3227994953,1.843006457,-0.9081957065 H,0,1.5310861585,1.2606915825,-1.8056697673 H,0,2.2442611045,2.3037897602,-0.5577451328 C,0,0.7167398735,0.9712765732,0.1726363245 H,0,0.5283747928,1.5643928799,1.0702614459 C,0,-0.6075207271,0.2878427962,-0.2773092947 H,0,-0.9003344133,0.6675360281,-1.2622900601 C,0,-1.7234681989,0.4508206932,0.683475595 H,0,-1.4840248344,0.6695253286,1.7159688304 C,0,-3.1111652522,0.0929784277,0.3091503464 H,0,-3.2806668823,-0.986242847,0.4071113046 H,0,-3.319779364,0.3449093443,-0.7326406226 H,0,-3.8407216967,0.5931723609,0.9453155532 O,0,1.7078056404,0.0039269515,0.493169444 O,0,1.3061209698,-0.6826681988,1.6723699172 H,0,0.6859047443,-1.3318993162,1.3072729494 O,0,-0.4230535808,-1.1336306178,-0.4350030558 O,0,0.417732962,-1.367826662,-1.5620284247 H,0,1.2937820251,-1.2509230584,-1.1667234481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5567 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4215 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4816 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.442 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0822 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4812 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4224 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9693 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4255 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9682 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.07 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5943 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.3348 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2435 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8832 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6472 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0488 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.75 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 105.8735 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2227 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 107.7255 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.0701 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.5788 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.8932 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.8279 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.0977 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.1124 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.004 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.3122 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.0125 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.8163 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.0957 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3688 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.6454 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.4215 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.2224 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.8576 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 108.5737 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0551 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.8967 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.0141 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.8379 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.3756 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -177.9875 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.1038 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.6827 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 62.9541 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.7222 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.9357 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -58.4275 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -6.3699 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -130.1808 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 110.4027 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 116.3072 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -7.5037 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -126.9202 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -125.0158 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 111.1734 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) -8.2432 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 168.9886 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 51.2743 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -68.3005 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -22.2859 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 168.3452 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -145.8158 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 44.8154 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 99.8297 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -69.5391 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -69.0438 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 49.8432 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 166.9047 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 81.4152 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -37.0303 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -158.9466 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -87.7955 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 153.759 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 31.8427 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 81.5743 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 83.21 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.618744 2.631543 -1.172740 2 6 0 1.322799 1.843006 -0.908196 3 1 0 1.531086 1.260692 -1.805670 4 1 0 2.244261 2.303790 -0.557745 5 6 0 0.716740 0.971277 0.172636 6 1 0 0.528375 1.564393 1.070261 7 6 0 -0.607521 0.287843 -0.277309 8 1 0 -0.900334 0.667536 -1.262290 9 6 0 -1.723468 0.450821 0.683476 10 1 0 -1.484025 0.669525 1.715969 11 6 0 -3.111165 0.092978 0.309150 12 1 0 -3.280667 -0.986243 0.407111 13 1 0 -3.319779 0.344909 -0.732641 14 1 0 -3.840722 0.593172 0.945316 15 8 0 1.707806 0.003927 0.493169 16 8 0 1.306121 -0.682668 1.672370 17 1 0 0.685905 -1.331899 1.307273 18 8 0 -0.423054 -1.133631 -0.435003 19 8 0 0.417733 -1.367827 -1.562028 20 1 0 1.293782 -1.250923 -1.166723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.764143 1.089924 0.000000 4 H 1.768600 1.088223 1.775947 0.000000 5 C 2.139188 1.515064 2.158846 2.154616 0.000000 6 H 2.485565 2.150123 3.060824 2.478181 1.092245 7 C 2.792571 2.557868 2.802849 3.503619 1.556663 8 H 2.484540 2.539574 2.561035 3.614165 2.183163 9 C 3.699600 3.708281 4.176585 4.551593 2.546850 10 H 4.076247 4.017656 4.673576 4.662694 2.704865 11 C 4.748951 4.919814 5.233213 5.858309 3.929746 12 H 5.548847 5.561168 5.753093 6.502314 4.457143 13 H 4.575407 4.881460 5.051826 5.901385 4.183940 14 H 5.341156 5.626681 6.072053 6.497109 4.637936 15 O 3.296312 2.343985 2.625900 2.584874 1.421520 16 O 4.421666 3.610904 3.990491 3.843495 2.309135 17 H 4.675879 3.923514 4.138390 4.373214 2.567678 18 O 3.975692 3.483143 3.380853 4.352642 2.469613 19 O 4.023295 3.399425 2.864965 4.222032 2.927434 20 H 3.940717 3.104848 2.602455 3.729645 2.658013 6 7 8 9 10 6 H 0.000000 7 C 2.176186 0.000000 8 H 2.878604 1.095488 0.000000 9 C 2.541740 1.481556 2.123798 0.000000 10 H 2.295099 2.210678 3.034918 1.082223 0.000000 11 C 3.998825 2.578787 2.772601 1.481173 2.226911 12 H 4.631880 3.039315 3.344827 2.136913 2.771750 13 H 4.421073 2.750805 2.497665 2.136542 3.077508 14 H 4.477486 3.470105 3.677626 2.138127 2.480677 15 O 2.039398 2.456620 3.213162 3.465483 3.482247 16 O 2.452898 2.899166 3.911998 3.382472 3.100845 17 H 2.910240 2.609102 3.621678 3.061420 2.980156 18 O 3.232703 1.442041 2.038726 2.335071 3.000619 19 O 3.941967 2.333000 2.443327 3.596458 4.302645 20 H 3.676405 2.602654 2.916122 3.927209 4.440073 11 12 13 14 15 11 C 0.000000 12 H 1.096834 0.000000 13 H 1.091933 1.752863 0.000000 14 H 1.089565 1.760079 1.774416 0.000000 15 O 4.823305 5.086521 5.186086 5.598018 0.000000 16 O 4.687474 4.767773 5.314033 5.352230 1.422419 17 H 4.176633 4.082090 4.797754 4.932267 1.868550 18 O 3.047011 2.982756 3.265837 4.070330 2.587683 19 O 4.253044 4.207289 4.194085 5.316646 2.787442 20 H 4.836097 4.844852 4.901026 5.850173 2.121629 16 17 18 19 20 16 O 0.000000 17 H 0.969260 0.000000 18 O 2.763048 2.074759 0.000000 19 O 3.423450 2.882030 1.425467 0.000000 20 H 2.895430 2.548868 1.869946 0.968191 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.936338 2.533305 -1.104500 2 6 0 1.553766 1.685598 -0.808455 3 1 0 1.763566 1.092902 -1.698752 4 1 0 2.489199 2.063361 -0.400425 5 6 0 0.813343 0.862758 0.226015 6 1 0 0.624272 1.464502 1.117730 7 6 0 -0.535947 0.298393 -0.307005 8 1 0 -0.737220 0.707727 -1.303012 9 6 0 -1.688070 0.550962 0.589560 10 1 0 -1.491507 0.742105 1.636477 11 6 0 -3.077041 0.315979 0.131941 12 1 0 -3.343596 -0.745241 0.208133 13 1 0 -3.202170 0.591127 -0.917323 14 1 0 -3.797071 0.873231 0.730422 15 8 0 1.697686 -0.188104 0.592543 16 8 0 1.170620 -0.844655 1.739024 17 1 0 0.519562 -1.435974 1.331679 18 8 0 -0.464760 -1.132709 -0.469366 19 8 0 0.417300 -1.431583 -1.548533 20 1 0 1.275553 -1.392785 -1.102113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533140 1.1574995 1.1225593 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 514.4456650678 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 = 514.4337797430 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-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-p145.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 = 0.7548 S= 0.5024 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) = -497.837503744 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0057 = 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 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 0.90284120D+02 **** Warning!!: The largest beta MO coefficient is 0.90273432D+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= 6.21D+01 1.34D+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= 7.48D+00 2.87D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.22D-01 8.11D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-02 1.14D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-04 1.07D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-06 7.89D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-08 1.07D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-10 9.53D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-12 8.62D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-14 7.79D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.11D-15 3.58D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-15 3.56D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-15 4.07D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.32D-15 3.59D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.81D-15 7.56D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 6.94D-09. 1 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 498 with 63 vectors. Isotropic polarizability for W= 0.000000 83.93 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 -- -19.32576 -19.32481 -19.31057 -19.30998 -10.35504 Alpha occ. eigenvalues -- -10.35462 -10.31635 -10.29163 -10.29119 -1.25408 Alpha occ. eigenvalues -- -1.23394 -1.03089 -1.02013 -0.89927 -0.86310 Alpha occ. eigenvalues -- -0.79618 -0.71469 -0.69110 -0.66059 -0.62320 Alpha occ. eigenvalues -- -0.60445 -0.57195 -0.55338 -0.53609 -0.52656 Alpha occ. eigenvalues -- -0.51473 -0.50974 -0.49372 -0.48566 -0.46740 Alpha occ. eigenvalues -- -0.45639 -0.43396 -0.40885 -0.39291 -0.38260 Alpha occ. eigenvalues -- -0.35521 -0.30123 Alpha virt. eigenvalues -- 0.02733 0.03299 0.03733 0.04223 0.05255 Alpha virt. eigenvalues -- 0.05392 0.05701 0.06391 0.06631 0.08015 Alpha virt. eigenvalues -- 0.08036 0.09492 0.09966 0.10573 0.10753 Alpha virt. eigenvalues -- 0.11035 0.11815 0.11848 0.12706 0.12841 Alpha virt. eigenvalues -- 0.13038 0.13488 0.13688 0.14730 0.15148 Alpha virt. eigenvalues -- 0.15300 0.15588 0.16027 0.16627 0.17538 Alpha virt. eigenvalues -- 0.18455 0.18995 0.19801 0.20223 0.20857 Alpha virt. eigenvalues -- 0.21469 0.21656 0.22256 0.22742 0.23304 Alpha virt. eigenvalues -- 0.23347 0.23730 0.24199 0.24839 0.24892 Alpha virt. eigenvalues -- 0.25903 0.26323 0.26471 0.26982 0.27725 Alpha virt. eigenvalues -- 0.28283 0.28512 0.28839 0.30090 0.30249 Alpha virt. eigenvalues -- 0.30773 0.31240 0.31590 0.32804 0.32831 Alpha virt. eigenvalues -- 0.33475 0.34301 0.34777 0.35187 0.35662 Alpha virt. eigenvalues -- 0.36170 0.36921 0.37403 0.37964 0.38009 Alpha virt. eigenvalues -- 0.38470 0.39013 0.39233 0.39601 0.40471 Alpha virt. eigenvalues -- 0.40661 0.41017 0.41380 0.41885 0.42075 Alpha virt. eigenvalues -- 0.42693 0.43554 0.44200 0.44687 0.44897 Alpha virt. eigenvalues -- 0.45252 0.45679 0.46291 0.46580 0.47158 Alpha virt. eigenvalues -- 0.47674 0.48543 0.48802 0.49554 0.50161 Alpha virt. eigenvalues -- 0.50624 0.50911 0.51196 0.51972 0.52666 Alpha virt. eigenvalues -- 0.52865 0.53220 0.53617 0.54369 0.54999 Alpha virt. eigenvalues -- 0.55229 0.55564 0.56579 0.57211 0.57768 Alpha virt. eigenvalues -- 0.57902 0.58649 0.59217 0.59616 0.60192 Alpha virt. eigenvalues -- 0.60930 0.61270 0.62764 0.63278 0.64306 Alpha virt. eigenvalues -- 0.64502 0.65389 0.67022 0.67418 0.69183 Alpha virt. eigenvalues -- 0.70425 0.71364 0.71920 0.72238 0.72780 Alpha virt. eigenvalues -- 0.73655 0.74853 0.75346 0.75873 0.76449 Alpha virt. eigenvalues -- 0.77113 0.77672 0.78598 0.79907 0.80213 Alpha virt. eigenvalues -- 0.80547 0.80987 0.82252 0.82385 0.82761 Alpha virt. eigenvalues -- 0.83453 0.84193 0.84982 0.85427 0.85538 Alpha virt. eigenvalues -- 0.86591 0.87467 0.88044 0.88194 0.88655 Alpha virt. eigenvalues -- 0.89768 0.90160 0.90373 0.91635 0.92406 Alpha virt. eigenvalues -- 0.92678 0.93603 0.94132 0.95246 0.95403 Alpha virt. eigenvalues -- 0.96043 0.96372 0.96921 0.97503 0.98093 Alpha virt. eigenvalues -- 0.98955 0.99482 0.99947 1.00684 1.01039 Alpha virt. eigenvalues -- 1.01404 1.02593 1.02848 1.03392 1.04487 Alpha virt. eigenvalues -- 1.05512 1.06183 1.06939 1.07116 1.08535 Alpha virt. eigenvalues -- 1.09365 1.10157 1.10565 1.11236 1.11458 Alpha virt. eigenvalues -- 1.11984 1.12718 1.13106 1.14309 1.14820 Alpha virt. eigenvalues -- 1.15119 1.16350 1.16818 1.17543 1.18164 Alpha virt. eigenvalues -- 1.19449 1.19634 1.20332 1.20812 1.21302 Alpha virt. eigenvalues -- 1.22019 1.23396 1.23850 1.24678 1.25530 Alpha virt. eigenvalues -- 1.26616 1.26793 1.27288 1.28869 1.29115 Alpha virt. eigenvalues -- 1.29717 1.30026 1.31156 1.31963 1.32641 Alpha virt. eigenvalues -- 1.33652 1.34312 1.34997 1.35847 1.36375 Alpha virt. eigenvalues -- 1.37839 1.38895 1.40201 1.41167 1.41998 Alpha virt. eigenvalues -- 1.43112 1.43581 1.44230 1.45103 1.45927 Alpha virt. eigenvalues -- 1.46005 1.47993 1.48157 1.48766 1.48919 Alpha virt. eigenvalues -- 1.49778 1.50987 1.51664 1.52227 1.53094 Alpha virt. eigenvalues -- 1.54238 1.54977 1.55253 1.55829 1.56001 Alpha virt. eigenvalues -- 1.56767 1.57596 1.58054 1.58490 1.59641 Alpha virt. eigenvalues -- 1.59837 1.60597 1.61482 1.62229 1.62535 Alpha virt. eigenvalues -- 1.63063 1.63255 1.65051 1.66873 1.67107 Alpha virt. eigenvalues -- 1.68607 1.68977 1.69886 1.71564 1.72001 Alpha virt. eigenvalues -- 1.72666 1.73104 1.73458 1.75126 1.75834 Alpha virt. eigenvalues -- 1.76085 1.76858 1.78427 1.78597 1.79167 Alpha virt. eigenvalues -- 1.79978 1.81029 1.81986 1.83391 1.84262 Alpha virt. eigenvalues -- 1.84594 1.85426 1.86602 1.87949 1.89213 Alpha virt. eigenvalues -- 1.89802 1.91030 1.91926 1.92354 1.94492 Alpha virt. eigenvalues -- 1.95549 1.95689 1.97184 1.99057 1.99429 Alpha virt. eigenvalues -- 2.00360 2.01198 2.02451 2.03708 2.05287 Alpha virt. eigenvalues -- 2.06344 2.07812 2.08577 2.09280 2.10257 Alpha virt. eigenvalues -- 2.11164 2.11899 2.13082 2.13838 2.14328 Alpha virt. eigenvalues -- 2.15354 2.16196 2.18502 2.19031 2.19878 Alpha virt. eigenvalues -- 2.21543 2.22146 2.23300 2.24880 2.25322 Alpha virt. eigenvalues -- 2.27424 2.28526 2.28788 2.30597 2.30998 Alpha virt. eigenvalues -- 2.32285 2.34822 2.36782 2.37192 2.39899 Alpha virt. eigenvalues -- 2.40461 2.41348 2.44051 2.44264 2.46108 Alpha virt. eigenvalues -- 2.46848 2.47404 2.50338 2.51379 2.53095 Alpha virt. eigenvalues -- 2.54907 2.55033 2.55857 2.57827 2.60483 Alpha virt. eigenvalues -- 2.61845 2.64917 2.67865 2.68768 2.70109 Alpha virt. eigenvalues -- 2.70578 2.71852 2.74217 2.74666 2.76748 Alpha virt. eigenvalues -- 2.77535 2.77855 2.79014 2.82022 2.82628 Alpha virt. eigenvalues -- 2.83779 2.85385 2.86290 2.90101 2.90533 Alpha virt. eigenvalues -- 2.94424 2.96682 2.97663 3.00155 3.00707 Alpha virt. eigenvalues -- 3.02683 3.04048 3.07028 3.07885 3.09684 Alpha virt. eigenvalues -- 3.10116 3.13098 3.15298 3.15669 3.17055 Alpha virt. eigenvalues -- 3.18304 3.19093 3.21790 3.24873 3.25361 Alpha virt. eigenvalues -- 3.27605 3.28877 3.29882 3.30979 3.33110 Alpha virt. eigenvalues -- 3.34478 3.35315 3.37159 3.38940 3.40371 Alpha virt. eigenvalues -- 3.41002 3.41599 3.44598 3.44907 3.45496 Alpha virt. eigenvalues -- 3.46498 3.48551 3.49360 3.49781 3.52031 Alpha virt. eigenvalues -- 3.53442 3.53882 3.56021 3.56900 3.58126 Alpha virt. eigenvalues -- 3.58875 3.62878 3.63910 3.64482 3.66131 Alpha virt. eigenvalues -- 3.67618 3.68462 3.68826 3.70153 3.71560 Alpha virt. eigenvalues -- 3.73086 3.74955 3.75338 3.75985 3.77845 Alpha virt. eigenvalues -- 3.78628 3.79452 3.82027 3.82742 3.83218 Alpha virt. eigenvalues -- 3.86103 3.87532 3.88381 3.90127 3.91974 Alpha virt. eigenvalues -- 3.92635 3.93854 3.96719 3.97251 3.99531 Alpha virt. eigenvalues -- 4.00911 4.02631 4.03813 4.03954 4.05100 Alpha virt. eigenvalues -- 4.06718 4.07892 4.10651 4.10925 4.11884 Alpha virt. eigenvalues -- 4.13627 4.14924 4.15976 4.17540 4.18315 Alpha virt. eigenvalues -- 4.19507 4.21469 4.23029 4.23576 4.26185 Alpha virt. eigenvalues -- 4.26591 4.27252 4.28000 4.29146 4.33413 Alpha virt. eigenvalues -- 4.34158 4.36381 4.37668 4.39723 4.40397 Alpha virt. eigenvalues -- 4.41727 4.43230 4.43466 4.45621 4.47295 Alpha virt. eigenvalues -- 4.48400 4.49978 4.50932 4.54414 4.55988 Alpha virt. eigenvalues -- 4.56142 4.56518 4.57591 4.58833 4.60301 Alpha virt. eigenvalues -- 4.60834 4.62687 4.63777 4.66045 4.67099 Alpha virt. eigenvalues -- 4.69159 4.69792 4.71079 4.73803 4.75350 Alpha virt. eigenvalues -- 4.78199 4.80589 4.81631 4.83575 4.84797 Alpha virt. eigenvalues -- 4.86069 4.89247 4.90341 4.93441 4.94173 Alpha virt. eigenvalues -- 4.95689 4.98912 4.99376 5.00264 5.01703 Alpha virt. eigenvalues -- 5.02992 5.04982 5.05531 5.07242 5.08959 Alpha virt. eigenvalues -- 5.09606 5.10837 5.11202 5.12263 5.14226 Alpha virt. eigenvalues -- 5.16947 5.17626 5.19567 5.20926 5.22087 Alpha virt. eigenvalues -- 5.24474 5.25553 5.26348 5.26765 5.29420 Alpha virt. eigenvalues -- 5.30999 5.33958 5.37576 5.39313 5.41297 Alpha virt. eigenvalues -- 5.45698 5.46142 5.50677 5.53227 5.54637 Alpha virt. eigenvalues -- 5.57570 5.59093 5.62072 5.62671 5.67212 Alpha virt. eigenvalues -- 5.73882 5.76814 5.79646 5.81132 5.84074 Alpha virt. eigenvalues -- 5.88469 5.91057 5.93074 5.94331 5.95591 Alpha virt. eigenvalues -- 5.99564 6.02412 6.09471 6.11642 6.16736 Alpha virt. eigenvalues -- 6.18357 6.30426 6.31244 6.33442 6.36152 Alpha virt. eigenvalues -- 6.40996 6.42999 6.46284 6.48416 6.49706 Alpha virt. eigenvalues -- 6.53779 6.54488 6.54948 6.57800 6.60170 Alpha virt. eigenvalues -- 6.62186 6.62732 6.69595 6.71135 6.71595 Alpha virt. eigenvalues -- 6.76132 6.81407 6.82587 6.89870 6.90434 Alpha virt. eigenvalues -- 6.91123 6.95883 6.96720 6.99764 7.01240 Alpha virt. eigenvalues -- 7.02176 7.05082 7.06574 7.07646 7.08329 Alpha virt. eigenvalues -- 7.10294 7.13043 7.15345 7.19990 7.21538 Alpha virt. eigenvalues -- 7.28381 7.34116 7.39482 7.40407 7.48761 Alpha virt. eigenvalues -- 7.49313 7.64393 7.66098 7.74823 7.76342 Alpha virt. eigenvalues -- 7.78185 7.83821 8.20542 8.23914 8.37420 Alpha virt. eigenvalues -- 8.41451 14.96122 15.25802 15.59488 15.82140 Alpha virt. eigenvalues -- 16.49939 17.19809 17.79101 18.61760 19.75245 Beta occ. eigenvalues -- -19.32479 -19.32428 -19.31009 -19.30990 -10.35582 Beta occ. eigenvalues -- -10.35456 -10.30554 -10.29184 -10.29164 -1.25288 Beta occ. eigenvalues -- -1.23229 -1.02885 -1.01758 -0.88478 -0.85785 Beta occ. eigenvalues -- -0.79345 -0.71053 -0.67565 -0.65813 -0.61973 Beta occ. eigenvalues -- -0.60167 -0.56722 -0.55205 -0.53275 -0.52247 Beta occ. eigenvalues -- -0.50980 -0.49860 -0.48997 -0.48503 -0.46554 Beta occ. eigenvalues -- -0.45272 -0.42964 -0.40781 -0.39155 -0.38082 Beta occ. eigenvalues -- -0.35417 Beta virt. eigenvalues -- -0.01574 0.03048 0.03433 0.03932 0.04439 Beta virt. eigenvalues -- 0.05445 0.05599 0.05872 0.06549 0.06964 Beta virt. eigenvalues -- 0.08112 0.08208 0.09722 0.10021 0.10752 Beta virt. eigenvalues -- 0.11078 0.11355 0.11947 0.12224 0.12843 Beta virt. eigenvalues -- 0.13102 0.13431 0.13680 0.13957 0.14869 Beta virt. eigenvalues -- 0.15230 0.15408 0.15892 0.16317 0.16914 Beta virt. eigenvalues -- 0.17674 0.18635 0.19090 0.19899 0.20620 Beta virt. eigenvalues -- 0.21026 0.21591 0.21770 0.22412 0.22925 Beta virt. eigenvalues -- 0.23437 0.23605 0.23844 0.24428 0.24917 Beta virt. eigenvalues -- 0.25176 0.26107 0.26495 0.26578 0.27114 Beta virt. eigenvalues -- 0.27822 0.28486 0.28662 0.29105 0.30223 Beta virt. eigenvalues -- 0.30409 0.30966 0.31444 0.31786 0.32899 Beta virt. eigenvalues -- 0.33065 0.33626 0.34391 0.34879 0.35333 Beta virt. eigenvalues -- 0.35929 0.36416 0.37020 0.37581 0.38008 Beta virt. eigenvalues -- 0.38143 0.38639 0.39156 0.39357 0.39830 Beta virt. eigenvalues -- 0.40559 0.40790 0.41076 0.41609 0.41990 Beta virt. eigenvalues -- 0.42137 0.42988 0.43686 0.44294 0.44835 Beta virt. eigenvalues -- 0.45026 0.45350 0.45900 0.46395 0.46845 Beta virt. eigenvalues -- 0.47373 0.47732 0.48763 0.48893 0.49645 Beta virt. eigenvalues -- 0.50230 0.50694 0.51082 0.51298 0.52163 Beta virt. eigenvalues -- 0.52743 0.52933 0.53308 0.53609 0.54398 Beta virt. eigenvalues -- 0.55051 0.55349 0.55588 0.56782 0.57413 Beta virt. eigenvalues -- 0.57814 0.58141 0.58696 0.59279 0.59797 Beta virt. eigenvalues -- 0.60286 0.61005 0.61379 0.62883 0.63261 Beta virt. eigenvalues -- 0.64343 0.64658 0.65522 0.66940 0.67456 Beta virt. eigenvalues -- 0.69260 0.70455 0.71308 0.71931 0.72292 Beta virt. eigenvalues -- 0.72783 0.73950 0.74858 0.75530 0.76031 Beta virt. eigenvalues -- 0.76559 0.77045 0.77649 0.78810 0.79942 Beta virt. eigenvalues -- 0.80435 0.80556 0.80985 0.82365 0.82471 Beta virt. eigenvalues -- 0.82673 0.83444 0.84196 0.85014 0.85488 Beta virt. eigenvalues -- 0.85575 0.86576 0.87516 0.88092 0.88254 Beta virt. eigenvalues -- 0.88731 0.89840 0.90346 0.90510 0.91755 Beta virt. eigenvalues -- 0.92443 0.92756 0.93678 0.94299 0.95283 Beta virt. eigenvalues -- 0.95343 0.96118 0.96519 0.96968 0.97672 Beta virt. eigenvalues -- 0.98241 0.99004 0.99626 0.99956 1.00871 Beta virt. eigenvalues -- 1.01104 1.01465 1.02595 1.02941 1.03445 Beta virt. eigenvalues -- 1.04551 1.05658 1.06312 1.06947 1.07149 Beta virt. eigenvalues -- 1.08635 1.09344 1.10157 1.10621 1.11259 Beta virt. eigenvalues -- 1.11513 1.11951 1.12695 1.13240 1.14361 Beta virt. eigenvalues -- 1.14866 1.15184 1.16514 1.16801 1.17511 Beta virt. eigenvalues -- 1.18171 1.19415 1.19637 1.20420 1.20781 Beta virt. eigenvalues -- 1.21387 1.22102 1.23439 1.23925 1.24654 Beta virt. eigenvalues -- 1.25546 1.26616 1.27016 1.27376 1.28889 Beta virt. eigenvalues -- 1.29052 1.29690 1.30094 1.31147 1.31961 Beta virt. eigenvalues -- 1.32622 1.33641 1.34311 1.35003 1.35883 Beta virt. eigenvalues -- 1.36429 1.37841 1.38941 1.40245 1.41130 Beta virt. eigenvalues -- 1.42080 1.43204 1.43615 1.44463 1.45206 Beta virt. eigenvalues -- 1.45970 1.46040 1.48119 1.48259 1.48836 Beta virt. eigenvalues -- 1.48969 1.49960 1.51031 1.51880 1.52429 Beta virt. eigenvalues -- 1.53160 1.54400 1.55059 1.55342 1.55947 Beta virt. eigenvalues -- 1.56081 1.56830 1.57626 1.58156 1.58581 Beta virt. eigenvalues -- 1.59746 1.59906 1.60667 1.61563 1.62315 Beta virt. eigenvalues -- 1.62613 1.63229 1.63571 1.65091 1.66881 Beta virt. eigenvalues -- 1.67254 1.68825 1.69301 1.70046 1.71604 Beta virt. eigenvalues -- 1.72171 1.72854 1.73181 1.73639 1.75180 Beta virt. eigenvalues -- 1.75951 1.76180 1.77166 1.78511 1.78677 Beta virt. eigenvalues -- 1.79271 1.80126 1.81221 1.82074 1.83492 Beta virt. eigenvalues -- 1.84601 1.84773 1.85590 1.86806 1.88146 Beta virt. eigenvalues -- 1.89473 1.89873 1.91373 1.92045 1.92602 Beta virt. eigenvalues -- 1.94701 1.95640 1.95775 1.97295 1.99219 Beta virt. eigenvalues -- 1.99580 2.00626 2.01291 2.02584 2.03881 Beta virt. eigenvalues -- 2.05518 2.06436 2.08009 2.08785 2.09448 Beta virt. eigenvalues -- 2.10321 2.11207 2.12013 2.13238 2.13995 Beta virt. eigenvalues -- 2.14441 2.15659 2.16396 2.18866 2.19090 Beta virt. eigenvalues -- 2.20152 2.21625 2.22239 2.23606 2.25080 Beta virt. eigenvalues -- 2.25558 2.27640 2.28634 2.28981 2.30713 Beta virt. eigenvalues -- 2.31267 2.32364 2.34979 2.36861 2.37411 Beta virt. eigenvalues -- 2.40048 2.40466 2.41385 2.44368 2.44576 Beta virt. eigenvalues -- 2.46161 2.47020 2.47558 2.50424 2.51571 Beta virt. eigenvalues -- 2.53217 2.54926 2.55182 2.56282 2.57901 Beta virt. eigenvalues -- 2.60578 2.61998 2.65030 2.68025 2.68897 Beta virt. eigenvalues -- 2.70219 2.70711 2.72000 2.74291 2.74769 Beta virt. eigenvalues -- 2.76937 2.77589 2.78014 2.79087 2.82085 Beta virt. eigenvalues -- 2.82732 2.83877 2.85816 2.86642 2.90285 Beta virt. eigenvalues -- 2.90904 2.94539 2.96890 2.97903 3.00253 Beta virt. eigenvalues -- 3.00896 3.03092 3.04391 3.07194 3.08155 Beta virt. eigenvalues -- 3.10267 3.10748 3.13335 3.15643 3.16524 Beta virt. eigenvalues -- 3.17307 3.18817 3.19828 3.21989 3.25251 Beta virt. eigenvalues -- 3.25824 3.28108 3.29442 3.30385 3.31265 Beta virt. eigenvalues -- 3.33282 3.35028 3.36062 3.37825 3.39359 Beta virt. eigenvalues -- 3.41023 3.41483 3.42109 3.44686 3.45477 Beta virt. eigenvalues -- 3.45835 3.46993 3.48647 3.49772 3.50065 Beta virt. eigenvalues -- 3.52255 3.53967 3.54133 3.56362 3.57312 Beta virt. eigenvalues -- 3.59009 3.59840 3.63262 3.64445 3.64924 Beta virt. eigenvalues -- 3.66318 3.67788 3.68796 3.69618 3.70744 Beta virt. eigenvalues -- 3.72134 3.73412 3.75224 3.75939 3.76506 Beta virt. eigenvalues -- 3.78267 3.79365 3.79720 3.82949 3.83122 Beta virt. eigenvalues -- 3.83524 3.86337 3.87900 3.88830 3.90735 Beta virt. eigenvalues -- 3.92185 3.93178 3.94461 3.97471 3.97828 Beta virt. eigenvalues -- 3.99665 4.01499 4.02991 4.03949 4.04390 Beta virt. eigenvalues -- 4.05750 4.07306 4.07999 4.10987 4.11313 Beta virt. eigenvalues -- 4.12442 4.13919 4.15070 4.16297 4.17708 Beta virt. eigenvalues -- 4.18621 4.19773 4.21710 4.23335 4.23757 Beta virt. eigenvalues -- 4.26343 4.27174 4.27728 4.28338 4.29460 Beta virt. eigenvalues -- 4.33673 4.34348 4.36600 4.37870 4.40034 Beta virt. eigenvalues -- 4.40767 4.41914 4.43461 4.43651 4.46115 Beta virt. eigenvalues -- 4.47821 4.48722 4.50204 4.51191 4.54671 Beta virt. eigenvalues -- 4.56206 4.56360 4.56740 4.57736 4.59214 Beta virt. eigenvalues -- 4.60589 4.61334 4.62884 4.64029 4.66672 Beta virt. eigenvalues -- 4.67194 4.69417 4.69966 4.71302 4.74045 Beta virt. eigenvalues -- 4.75631 4.78299 4.80749 4.81901 4.83796 Beta virt. eigenvalues -- 4.85024 4.86305 4.89699 4.90573 4.93733 Beta virt. eigenvalues -- 4.94387 4.95944 4.99210 4.99527 5.00396 Beta virt. eigenvalues -- 5.02150 5.03201 5.05212 5.05910 5.07492 Beta virt. eigenvalues -- 5.09262 5.09847 5.11155 5.11414 5.12369 Beta virt. eigenvalues -- 5.14515 5.17013 5.18006 5.19756 5.21211 Beta virt. eigenvalues -- 5.22241 5.24837 5.25809 5.26525 5.26913 Beta virt. eigenvalues -- 5.29580 5.31161 5.34209 5.37778 5.39530 Beta virt. eigenvalues -- 5.41578 5.45993 5.46344 5.50812 5.53510 Beta virt. eigenvalues -- 5.54818 5.57814 5.59215 5.62157 5.62859 Beta virt. eigenvalues -- 5.67292 5.74121 5.77195 5.79810 5.81540 Beta virt. eigenvalues -- 5.84283 5.88675 5.91235 5.93120 5.94541 Beta virt. eigenvalues -- 5.95842 5.99993 6.02786 6.09507 6.11775 Beta virt. eigenvalues -- 6.16829 6.18453 6.30556 6.31480 6.33555 Beta virt. eigenvalues -- 6.36217 6.41121 6.43131 6.46409 6.48536 Beta virt. eigenvalues -- 6.49905 6.53877 6.54574 6.55028 6.57870 Beta virt. eigenvalues -- 6.60198 6.62248 6.62813 6.69710 6.71207 Beta virt. eigenvalues -- 6.71657 6.76243 6.81529 6.82641 6.89937 Beta virt. eigenvalues -- 6.90544 6.91198 6.95983 6.96828 6.99800 Beta virt. eigenvalues -- 7.01295 7.02235 7.05285 7.06631 7.07767 Beta virt. eigenvalues -- 7.08429 7.10370 7.13117 7.15405 7.20055 Beta virt. eigenvalues -- 7.21648 7.28482 7.34195 7.39669 7.40575 Beta virt. eigenvalues -- 7.48909 7.49400 7.64527 7.66139 7.74856 Beta virt. eigenvalues -- 7.76473 7.78349 7.83930 8.20696 8.23957 Beta virt. eigenvalues -- 8.37575 8.41471 14.96475 15.25873 15.59513 Beta virt. eigenvalues -- 15.82350 16.51193 17.19807 17.79109 18.61787 Beta virt. eigenvalues -- 19.75593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355756 0.357558 -0.013401 -0.001260 0.013298 0.001719 2 C 0.357558 6.350376 0.374094 0.531664 -0.396583 -0.195443 3 H -0.013401 0.374094 0.417012 -0.020418 -0.038260 0.011235 4 H -0.001260 0.531664 -0.020418 0.441587 -0.091930 -0.069482 5 C 0.013298 -0.396583 -0.038260 -0.091930 6.192642 0.287455 6 H 0.001719 -0.195443 0.011235 -0.069482 0.287455 0.858957 7 C 0.014734 0.068195 -0.057580 0.016100 -0.525543 -0.120219 8 H -0.010346 -0.039074 -0.011302 -0.004231 0.028008 0.017235 9 C -0.003256 -0.008433 0.017131 -0.004086 0.135464 -0.003723 10 H 0.000390 -0.001874 0.001537 -0.000946 -0.037840 -0.019479 11 C 0.000143 -0.016528 -0.002695 -0.001032 -0.027618 0.000390 12 H 0.000085 0.000243 -0.000062 -0.000012 0.001828 -0.000152 13 H -0.000210 0.000013 0.000195 0.000075 0.006963 -0.000188 14 H -0.000014 0.000210 -0.000218 0.000029 0.000149 -0.001631 15 O -0.003018 0.106457 0.002458 0.032736 -0.130483 -0.194483 16 O 0.001269 -0.011413 -0.002638 -0.000592 -0.032527 -0.060472 17 H 0.000011 0.004055 0.000884 -0.000573 0.027167 0.002175 18 O 0.003102 0.010533 -0.005794 -0.001448 0.090273 -0.004901 19 O 0.000853 -0.014999 -0.001927 0.002734 -0.002249 0.000151 20 H -0.000483 0.017865 0.003543 0.000867 -0.027786 0.008389 7 8 9 10 11 12 1 H 0.014734 -0.010346 -0.003256 0.000390 0.000143 0.000085 2 C 0.068195 -0.039074 -0.008433 -0.001874 -0.016528 0.000243 3 H -0.057580 -0.011302 0.017131 0.001537 -0.002695 -0.000062 4 H 0.016100 -0.004231 -0.004086 -0.000946 -0.001032 -0.000012 5 C -0.525543 0.028008 0.135464 -0.037840 -0.027618 0.001828 6 H -0.120219 0.017235 -0.003723 -0.019479 0.000390 -0.000152 7 C 6.486319 0.283856 -0.856455 0.042428 0.099396 -0.010547 8 H 0.283856 0.894747 -0.456437 0.050295 0.015989 -0.007630 9 C -0.856455 -0.456437 8.022470 0.058773 -0.263455 0.017854 10 H 0.042428 0.050295 0.058773 0.606370 -0.073085 -0.009021 11 C 0.099396 0.015989 -0.263455 -0.073085 6.040034 0.370208 12 H -0.010547 -0.007630 0.017854 -0.009021 0.370208 0.339341 13 H -0.013862 -0.001463 0.014548 -0.000608 0.380527 0.010826 14 H -0.012660 -0.015066 -0.025855 -0.027143 0.424154 0.000695 15 O 0.148571 -0.010062 -0.018208 -0.003609 0.004338 -0.000553 16 O 0.007396 0.000664 -0.009955 0.003191 -0.002130 0.000018 17 H -0.033296 0.006860 -0.004165 -0.005810 0.001893 0.000926 18 O -0.051837 -0.153278 0.049361 -0.011065 -0.015765 0.008949 19 O -0.067587 0.018140 -0.016779 0.001686 0.003970 -0.002096 20 H -0.021633 -0.005974 0.011780 0.000628 -0.002582 -0.000298 13 14 15 16 17 18 1 H -0.000210 -0.000014 -0.003018 0.001269 0.000011 0.003102 2 C 0.000013 0.000210 0.106457 -0.011413 0.004055 0.010533 3 H 0.000195 -0.000218 0.002458 -0.002638 0.000884 -0.005794 4 H 0.000075 0.000029 0.032736 -0.000592 -0.000573 -0.001448 5 C 0.006963 0.000149 -0.130483 -0.032527 0.027167 0.090273 6 H -0.000188 -0.001631 -0.194483 -0.060472 0.002175 -0.004901 7 C -0.013862 -0.012660 0.148571 0.007396 -0.033296 -0.051837 8 H -0.001463 -0.015066 -0.010062 0.000664 0.006860 -0.153278 9 C 0.014548 -0.025855 -0.018208 -0.009955 -0.004165 0.049361 10 H -0.000608 -0.027143 -0.003609 0.003191 -0.005810 -0.011065 11 C 0.380527 0.424154 0.004338 -0.002130 0.001893 -0.015765 12 H 0.010826 0.000695 -0.000553 0.000018 0.000926 0.008949 13 H 0.359792 -0.010881 -0.000294 -0.000158 0.000420 -0.011132 14 H -0.010881 0.401354 0.000087 0.000425 -0.000091 0.005896 15 O -0.000294 0.000087 8.757371 -0.220529 0.034381 -0.015685 16 O -0.000158 0.000425 -0.220529 8.612780 0.166525 -0.010670 17 H 0.000420 -0.000091 0.034381 0.166525 0.552511 -0.013058 18 O -0.011132 0.005896 -0.015685 -0.010670 -0.013058 8.777442 19 O 0.000507 -0.000528 -0.011925 0.005110 0.005216 -0.251107 20 H -0.000460 -0.000017 -0.001787 0.006329 -0.004585 0.045757 19 20 1 H 0.000853 -0.000483 2 C -0.014999 0.017865 3 H -0.001927 0.003543 4 H 0.002734 0.000867 5 C -0.002249 -0.027786 6 H 0.000151 0.008389 7 C -0.067587 -0.021633 8 H 0.018140 -0.005974 9 C -0.016779 0.011780 10 H 0.001686 0.000628 11 C 0.003970 -0.002582 12 H -0.002096 -0.000298 13 H 0.000507 -0.000460 14 H -0.000528 -0.000017 15 O -0.011925 -0.001787 16 O 0.005110 0.006329 17 H 0.005216 -0.004585 18 O -0.251107 0.045757 19 O 8.582297 0.173466 20 H 0.173466 0.550922 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000253 0.000602 0.000209 0.000288 0.001932 -0.001269 2 C 0.000602 0.011730 -0.002340 -0.000401 0.003409 -0.005971 3 H 0.000209 -0.002340 0.001473 -0.000439 0.001892 0.000220 4 H 0.000288 -0.000401 -0.000439 0.000484 -0.001865 0.000738 5 C 0.001932 0.003409 0.001892 -0.001865 0.027898 -0.005974 6 H -0.001269 -0.005971 0.000220 0.000738 -0.005974 0.003015 7 C -0.001558 -0.008189 -0.002643 -0.000047 -0.036774 0.013091 8 H -0.001561 -0.003890 -0.001128 -0.000029 -0.014420 0.002855 9 C 0.002113 0.001791 0.000599 0.001700 -0.012242 -0.005485 10 H -0.000006 -0.000354 -0.000010 -0.000163 -0.000228 0.002784 11 C 0.000035 0.000069 0.000014 -0.000287 -0.004621 0.000424 12 H -0.000032 0.000165 0.000028 0.000008 -0.000132 -0.000258 13 H 0.000031 0.000092 0.000005 0.000002 -0.000121 -0.000249 14 H 0.000035 -0.000078 -0.000020 -0.000021 -0.000195 0.000305 15 O -0.000088 0.000737 0.000404 0.000103 0.004079 -0.001475 16 O 0.000031 0.000403 0.000052 -0.000071 0.002795 -0.000829 17 H 0.000018 0.000317 0.000047 -0.000014 0.001724 -0.000933 18 O -0.000425 0.001530 0.001196 0.000171 0.031770 -0.001659 19 O 0.000197 -0.001021 -0.000826 0.000085 -0.010358 0.000739 20 H -0.000009 -0.000437 -0.000084 -0.000025 -0.001473 0.000524 7 8 9 10 11 12 1 H -0.001558 -0.001561 0.002113 -0.000006 0.000035 -0.000032 2 C -0.008189 -0.003890 0.001791 -0.000354 0.000069 0.000165 3 H -0.002643 -0.001128 0.000599 -0.000010 0.000014 0.000028 4 H -0.000047 -0.000029 0.001700 -0.000163 -0.000287 0.000008 5 C -0.036774 -0.014420 -0.012242 -0.000228 -0.004621 -0.000132 6 H 0.013091 0.002855 -0.005485 0.002784 0.000424 -0.000258 7 C 0.074930 0.059367 -0.110542 0.023276 0.026722 -0.002738 8 H 0.059367 0.061126 -0.058728 0.003262 0.004788 -0.000329 9 C -0.110542 -0.058728 1.359017 -0.041401 -0.094365 -0.005092 10 H 0.023276 0.003262 -0.041401 -0.070331 0.009858 0.000798 11 C 0.026722 0.004788 -0.094365 0.009858 -0.036470 0.016106 12 H -0.002738 -0.000329 -0.005092 0.000798 0.016106 0.038150 13 H -0.001300 0.000240 -0.005480 -0.001005 0.004640 0.001983 14 H 0.005179 0.000465 -0.007870 0.001293 0.008316 -0.003250 15 O -0.008430 -0.002782 0.005167 -0.000178 -0.000183 0.000016 16 O -0.005543 -0.000288 -0.001408 -0.000533 -0.000393 0.000001 17 H -0.004681 -0.000374 0.001811 0.000517 -0.000695 0.000047 18 O -0.062240 -0.030792 0.008122 -0.003888 0.000678 0.000294 19 O 0.018479 0.007845 -0.004010 0.000460 0.000897 -0.000227 20 H 0.003121 0.001026 -0.000906 0.000061 0.000180 -0.000060 13 14 15 16 17 18 1 H 0.000031 0.000035 -0.000088 0.000031 0.000018 -0.000425 2 C 0.000092 -0.000078 0.000737 0.000403 0.000317 0.001530 3 H 0.000005 -0.000020 0.000404 0.000052 0.000047 0.001196 4 H 0.000002 -0.000021 0.000103 -0.000071 -0.000014 0.000171 5 C -0.000121 -0.000195 0.004079 0.002795 0.001724 0.031770 6 H -0.000249 0.000305 -0.001475 -0.000829 -0.000933 -0.001659 7 C -0.001300 0.005179 -0.008430 -0.005543 -0.004681 -0.062240 8 H 0.000240 0.000465 -0.002782 -0.000288 -0.000374 -0.030792 9 C -0.005480 -0.007870 0.005167 -0.001408 0.001811 0.008122 10 H -0.001005 0.001293 -0.000178 -0.000533 0.000517 -0.003888 11 C 0.004640 0.008316 -0.000183 -0.000393 -0.000695 0.000678 12 H 0.001983 -0.003250 0.000016 0.000001 0.000047 0.000294 13 H -0.000358 0.001517 0.000122 0.000016 0.000051 0.001023 14 H 0.001517 0.007905 -0.000036 -0.000043 -0.000090 -0.000287 15 O 0.000122 -0.000036 0.002487 -0.000229 0.000273 0.001256 16 O 0.000016 -0.000043 -0.000229 0.004731 0.001107 0.001214 17 H 0.000051 -0.000090 0.000273 0.001107 -0.003003 0.001486 18 O 0.001023 -0.000287 0.001256 0.001214 0.001486 0.098524 19 O -0.000319 0.000103 -0.000187 -0.000376 -0.000207 -0.013464 20 H -0.000062 0.000039 -0.000101 -0.000153 -0.000126 -0.002555 19 20 1 H 0.000197 -0.000009 2 C -0.001021 -0.000437 3 H -0.000826 -0.000084 4 H 0.000085 -0.000025 5 C -0.010358 -0.001473 6 H 0.000739 0.000524 7 C 0.018479 0.003121 8 H 0.007845 0.001026 9 C -0.004010 -0.000906 10 H 0.000460 0.000061 11 C 0.000897 0.000180 12 H -0.000227 -0.000060 13 H -0.000319 -0.000062 14 H 0.000103 0.000039 15 O -0.000187 -0.000101 16 O -0.000376 -0.000153 17 H -0.000207 -0.000126 18 O -0.013464 -0.002555 19 O 0.025432 0.001828 20 H 0.001828 -0.000465 Mulliken charges and spin densities: 1 2 1 H 0.283072 0.000795 2 C -1.136915 -0.001835 3 H 0.326209 -0.001351 4 H 0.170220 0.000218 5 C 0.527573 -0.012903 6 H 0.482468 0.000596 7 C 0.604225 -0.020521 8 H 0.399070 0.026652 9 C -0.656573 1.032791 10 H 0.425181 -0.075787 11 C -0.936150 -0.064288 12 H 0.279401 0.045478 13 H 0.265390 0.000826 14 H 0.261105 0.013269 15 O -0.475763 0.000955 16 O -0.452621 0.000487 17 H 0.258554 -0.002725 18 O -0.445572 0.031954 19 O -0.424935 0.025068 20 H 0.246060 0.000321 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.357414 -0.002173 5 C 1.010041 -0.012308 7 C 1.003295 0.006131 9 C -0.231391 0.957004 11 C -0.130254 -0.004715 15 O -0.475763 0.000955 16 O -0.194067 -0.002238 18 O -0.445572 0.031954 19 O -0.178875 0.025389 APT charges: 1 1 H 0.005464 2 C 0.007101 3 H 0.012296 4 H 0.004673 5 C 0.397963 6 H -0.034596 7 C 0.373279 8 H -0.031179 9 C -0.021109 10 H 0.010170 11 C 0.018195 12 H 0.009069 13 H -0.001026 14 H -0.004773 15 O -0.352458 16 O -0.302921 17 H 0.281806 18 O -0.305360 19 O -0.341193 20 H 0.274598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.029534 5 C 0.363367 7 C 0.342100 9 C -0.010939 11 C 0.021465 15 O -0.352458 16 O -0.021115 18 O -0.305360 19 O -0.066595 Electronic spatial extent (au): = 1299.7046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3399 Y= 2.1613 Z= -0.2440 Tot= 2.5546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2096 YY= -54.1036 ZZ= -58.6696 XY= 0.1278 XZ= -4.7110 YZ= -2.1290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1180 YY= 1.2240 ZZ= -3.3420 XY= 0.1278 XZ= -4.7110 YZ= -2.1290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4005 YYY= -12.3412 ZZZ= 0.0768 XYY= 9.4236 XXY= -2.2631 XXZ= -6.8788 XZZ= -2.1861 YZZ= 1.8762 YYZ= 5.5296 XYZ= 4.0913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.5990 YYYY= -400.3693 ZZZZ= -368.7608 XXXY= -2.7511 XXXZ= -10.4325 YYYX= -3.1146 YYYZ= -9.5830 ZZZX= -3.3559 ZZZY= 0.5540 XXYY= -211.5960 XXZZ= -209.9480 YYZZ= -127.2463 XXYZ= 11.8904 YYXZ= -0.5231 ZZXY= -1.4404 N-N= 5.144337797430D+02 E-N=-2.195889106711D+03 KE= 4.949979125795D+02 Exact polarizability: 91.660 -0.474 79.815 -4.636 -0.839 80.326 Approx polarizability: 88.962 -1.059 85.958 -5.229 -0.350 90.543 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04098 0.01462 0.01367 2 C(13) -0.00068 -0.76677 -0.27360 -0.25577 3 H(1) 0.00005 0.22578 0.08056 0.07531 4 H(1) 0.00001 0.02944 0.01050 0.00982 5 C(13) 0.00366 4.11437 1.46811 1.37241 6 H(1) 0.00030 1.35470 0.48339 0.45188 7 C(13) -0.01739 -19.55013 -6.97597 -6.52122 8 H(1) 0.01101 49.21368 17.56066 16.41592 9 C(13) 0.03512 39.47856 14.08693 13.16863 10 H(1) -0.01292 -57.74257 -20.60398 -19.26085 11 C(13) -0.02593 -29.14917 -10.40115 -9.72312 12 H(1) 0.03015 134.75848 48.08518 44.95059 13 H(1) 0.00806 36.04900 12.86318 12.02465 14 H(1) 0.00664 29.66065 10.58366 9.89373 15 O(17) 0.00004 -0.02430 -0.00867 -0.00811 16 O(17) 0.00247 -1.49748 -0.53434 -0.49951 17 H(1) -0.00011 -0.47595 -0.16983 -0.15876 18 O(17) 0.12792 -77.54731 -27.67081 -25.86700 19 O(17) -0.00228 1.38410 0.49388 0.46169 20 H(1) -0.00030 -1.36210 -0.48603 -0.45435 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001842 -0.000655 -0.001187 2 Atom 0.003129 -0.001308 -0.001821 3 Atom 0.002159 -0.001637 -0.000522 4 Atom 0.002298 -0.000933 -0.001365 5 Atom 0.012601 -0.007211 -0.005390 6 Atom 0.011273 -0.004498 -0.006775 7 Atom 0.006014 -0.009681 0.003667 8 Atom -0.003772 -0.006755 0.010527 9 Atom -0.542700 0.995957 -0.453257 10 Atom -0.068406 0.003317 0.065089 11 Atom 0.003333 0.012866 -0.016199 12 Atom 0.006347 0.003078 -0.009425 13 Atom 0.004630 -0.008634 0.004004 14 Atom 0.016343 -0.008808 -0.007535 15 Atom 0.004143 0.002473 -0.006616 16 Atom 0.012273 -0.006753 -0.005519 17 Atom 0.003483 0.000335 -0.003818 18 Atom -0.091160 0.168030 -0.076870 19 Atom -0.013850 -0.007894 0.021744 20 Atom 0.004767 -0.003421 -0.001346 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003193 -0.002890 -0.001703 2 Atom 0.001470 -0.001865 -0.000173 3 Atom 0.000765 -0.002428 -0.000362 4 Atom 0.001281 -0.000825 -0.000258 5 Atom 0.001854 -0.004299 -0.000149 6 Atom 0.005059 0.004927 0.001932 7 Atom 0.000684 -0.010589 0.006170 8 Atom -0.000823 -0.012888 -0.000862 9 Atom -0.035795 0.008874 -0.365312 10 Atom 0.002849 0.023162 0.010474 11 Atom 0.006176 0.006879 -0.001887 12 Atom 0.011049 0.003988 0.001501 13 Atom 0.000105 0.012141 0.001687 14 Atom -0.002568 -0.002601 -0.000572 15 Atom -0.004658 -0.000567 0.000597 16 Atom -0.006758 0.008914 -0.003376 17 Atom -0.005787 0.003340 -0.001725 18 Atom 0.000714 0.008527 -0.034759 19 Atom -0.049002 -0.048713 0.065753 20 Atom -0.003005 -0.000320 0.002525 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -1.616 -0.577 -0.539 0.6512 -0.4243 0.6292 1 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 -0.1262 0.7570 0.6411 Bcc 0.0057 3.020 1.077 1.007 0.7483 0.4969 -0.4395 Baa -0.0025 -0.342 -0.122 -0.114 0.3692 -0.3163 0.8739 2 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 -0.1318 0.9130 0.3861 Bcc 0.0041 0.555 0.198 0.185 0.9200 0.2577 -0.2954 Baa -0.0020 -1.058 -0.377 -0.353 0.5220 -0.3322 0.7856 3 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.0441 0.9303 0.3641 Bcc 0.0037 1.987 0.709 0.663 0.8518 0.1554 -0.5003 Baa -0.0015 -0.824 -0.294 -0.275 0.2367 -0.0869 0.9677 4 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 -0.2937 0.9430 0.1565 Bcc 0.0029 1.557 0.556 0.519 0.9261 0.3212 -0.1977 Baa -0.0074 -0.998 -0.356 -0.333 -0.1353 0.9675 -0.2136 5 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 0.1932 0.2373 0.9520 Bcc 0.0137 1.843 0.658 0.615 0.9718 0.0876 -0.2191 Baa -0.0082 -4.375 -1.561 -1.459 -0.1730 -0.2594 0.9501 6 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 -0.3279 0.9248 0.1928 Bcc 0.0141 7.517 2.682 2.507 0.9287 0.2782 0.2451 Baa -0.0135 -1.807 -0.645 -0.603 -0.2886 0.8300 -0.4773 7 C(13) Bbb -0.0026 -0.343 -0.122 -0.114 0.6376 0.5385 0.5509 Bcc 0.0160 2.150 0.767 0.717 0.7143 -0.1453 -0.6846 Baa -0.0116 -6.206 -2.214 -2.070 0.8375 0.2291 0.4961 8 H(1) Bbb -0.0065 -3.462 -1.235 -1.155 -0.2039 0.9733 -0.1051 Bcc 0.0181 9.668 3.450 3.225 -0.5069 -0.0131 0.8619 Baa -0.5436 -72.942 -26.028 -24.331 0.9945 -0.0016 -0.1043 9 C(13) Bbb -0.5401 -72.476 -25.861 -24.175 0.1018 0.2324 0.9673 Bcc 1.0837 145.418 51.889 48.506 -0.0227 0.9726 -0.2313 Baa -0.0723 -38.590 -13.770 -12.872 0.9862 -0.0143 -0.1651 10 H(1) Bbb 0.0016 0.854 0.305 0.285 -0.0122 0.9873 -0.1584 Bcc 0.0707 37.735 13.465 12.587 0.1653 0.1582 0.9735 Baa -0.0188 -2.525 -0.901 -0.842 -0.3246 0.1191 0.9383 11 C(13) Bbb 0.0029 0.383 0.137 0.128 0.8270 -0.4456 0.3427 Bcc 0.0160 2.142 0.764 0.715 0.4590 0.8873 0.0461 Baa -0.0106 -5.633 -2.010 -1.879 -0.3249 0.1607 0.9320 12 H(1) Bbb -0.0059 -3.172 -1.132 -1.058 -0.5702 0.7529 -0.3286 Bcc 0.0165 8.805 3.142 2.937 0.7545 0.6382 0.1530 Baa -0.0095 -5.056 -1.804 -1.687 0.3671 0.8229 -0.4336 13 H(1) Bbb -0.0070 -3.761 -1.342 -1.254 0.5966 -0.5659 -0.5690 Bcc 0.0165 8.817 3.146 2.941 0.7136 0.0498 0.6987 Baa -0.0095 -5.055 -1.804 -1.686 0.1327 0.8882 0.4400 14 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.0491 -0.4492 0.8921 Bcc 0.0169 8.998 3.211 3.002 0.9899 -0.0967 -0.1032 Baa -0.0067 0.482 0.172 0.161 0.0310 -0.0495 0.9983 15 O(17) Bbb -0.0014 0.103 0.037 0.034 0.6428 0.7658 0.0180 Bcc 0.0081 -0.585 -0.209 -0.195 0.7654 -0.6411 -0.0556 Baa -0.0096 0.697 0.249 0.233 -0.1287 0.6119 0.7804 16 O(17) Bbb -0.0086 0.623 0.222 0.208 0.4529 0.7363 -0.5026 Bcc 0.0182 -1.320 -0.471 -0.440 0.8822 -0.2887 0.3720 Baa -0.0052 -2.794 -0.997 -0.932 -0.4817 -0.2393 0.8430 17 H(1) Bbb -0.0037 -1.997 -0.712 -0.666 0.4156 0.7845 0.4602 Bcc 0.0090 4.791 1.709 1.598 0.7715 -0.5720 0.2785 Baa -0.0962 6.961 2.484 2.322 0.8614 -0.0685 -0.5033 18 O(17) Bbb -0.0767 5.548 1.980 1.851 0.5079 0.1197 0.8531 Bcc 0.1729 -12.509 -4.463 -4.172 -0.0018 0.9904 -0.1379 Baa -0.0642 4.648 1.659 1.550 0.4225 0.8194 -0.3873 19 O(17) Bbb -0.0477 3.449 1.231 1.151 0.7688 -0.0977 0.6320 Bcc 0.1119 -8.098 -2.889 -2.701 -0.4801 0.5648 0.6712 Baa -0.0057 -3.021 -1.078 -1.008 0.2295 0.8474 -0.4789 20 H(1) Bbb -0.0003 -0.142 -0.051 -0.047 0.2980 0.4072 0.8634 Bcc 0.0059 3.162 1.128 1.055 0.9266 -0.3408 -0.1591 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0006 0.0007 7.2696 12.1343 19.4969 Low frequencies --- 42.6094 59.6511 93.1291 Diagonal vibrational polarizability: 21.4378709 43.2348930 15.4188012 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 -- 42.1319 59.5263 93.0927 Red. masses -- 4.1320 1.5810 1.4305 Frc consts -- 0.0043 0.0033 0.0073 IR Inten -- 1.8387 0.3544 0.5757 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.11 0.18 -0.02 -0.05 -0.08 -0.05 -0.02 -0.02 2 6 -0.14 0.15 0.10 -0.02 -0.05 -0.06 -0.04 -0.01 -0.02 3 1 -0.09 0.24 0.05 -0.03 -0.08 -0.04 -0.03 -0.02 -0.01 4 1 -0.17 0.22 0.11 -0.02 -0.04 -0.08 -0.04 0.01 -0.02 5 6 -0.03 -0.02 0.05 -0.02 0.00 -0.02 -0.02 -0.01 0.00 6 1 -0.04 -0.13 0.12 -0.03 0.04 -0.05 -0.04 0.00 -0.02 7 6 -0.01 -0.06 0.02 -0.01 -0.04 0.00 -0.01 -0.04 0.00 8 1 0.04 -0.14 -0.02 -0.06 -0.01 0.03 -0.04 -0.02 0.02 9 6 -0.05 0.01 -0.05 0.01 -0.10 0.06 0.00 -0.08 0.03 10 1 -0.10 -0.09 -0.02 0.04 -0.34 0.10 0.02 -0.26 0.06 11 6 -0.04 0.19 -0.17 -0.01 0.11 0.02 -0.03 0.11 0.02 12 1 -0.11 0.20 -0.38 0.00 0.07 -0.49 -0.34 0.22 0.47 13 1 0.04 0.39 -0.13 -0.06 0.62 0.15 0.11 -0.29 -0.09 14 1 -0.03 0.14 -0.11 0.02 -0.18 0.32 0.09 0.56 -0.24 15 8 0.06 0.01 -0.09 -0.01 0.02 0.03 0.00 0.02 0.02 16 8 0.20 -0.08 -0.08 -0.03 0.04 0.03 -0.01 0.01 0.01 17 1 0.15 -0.05 -0.05 0.01 0.00 0.02 0.03 -0.02 0.00 18 8 0.01 -0.07 0.12 0.03 -0.03 -0.03 0.03 -0.04 -0.03 19 8 -0.03 -0.13 0.10 0.06 0.02 -0.03 0.06 0.02 -0.03 20 1 -0.01 -0.01 0.04 0.05 0.01 -0.01 0.05 0.02 -0.01 4 5 6 A A A Frequencies -- 170.5540 194.8892 223.5133 Red. masses -- 4.4700 3.6089 4.7255 Frc consts -- 0.0766 0.0808 0.1391 IR Inten -- 4.4465 2.2139 13.8904 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.10 -0.04 -0.05 0.02 0.04 0.00 -0.02 0.09 2 6 -0.01 -0.12 -0.04 0.05 0.14 0.16 -0.02 -0.05 0.04 3 1 -0.13 -0.18 -0.03 0.38 0.21 0.18 -0.03 0.00 0.01 4 1 0.05 -0.16 -0.14 -0.12 0.31 0.38 -0.02 -0.11 0.08 5 6 0.03 -0.04 0.06 0.00 -0.03 -0.02 -0.05 -0.10 -0.02 6 1 0.09 0.01 0.04 -0.11 -0.10 0.01 -0.02 -0.17 0.02 7 6 -0.01 -0.01 0.11 0.04 -0.06 -0.11 -0.07 -0.01 -0.09 8 1 -0.01 0.04 0.13 0.05 -0.07 -0.11 -0.01 0.05 -0.09 9 6 -0.06 -0.05 0.04 0.08 -0.03 -0.06 -0.07 0.09 -0.10 10 1 -0.19 -0.10 0.07 0.16 -0.04 -0.07 -0.01 0.38 -0.16 11 6 0.01 -0.04 -0.20 0.02 0.02 0.09 -0.13 0.03 0.10 12 1 -0.04 -0.03 -0.20 0.00 0.03 0.10 -0.06 0.02 0.09 13 1 0.22 -0.09 -0.24 -0.10 0.06 0.12 -0.32 0.07 0.13 14 1 -0.10 0.01 -0.37 0.12 0.03 0.20 -0.05 -0.02 0.24 15 8 0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.05 -0.14 -0.08 16 8 0.20 0.10 0.17 0.00 0.16 0.12 0.22 0.05 0.14 17 1 0.22 -0.03 0.33 0.05 0.04 0.21 0.10 0.00 0.42 18 8 -0.01 0.02 0.02 -0.01 -0.06 -0.07 -0.10 0.01 -0.15 19 8 -0.19 0.15 -0.16 -0.14 -0.15 -0.15 0.21 0.10 0.07 20 1 -0.13 -0.01 -0.27 -0.09 -0.20 -0.24 0.07 0.03 0.33 7 8 9 A A A Frequencies -- 239.1289 259.9088 289.6259 Red. masses -- 1.1568 2.3263 2.9192 Frc consts -- 0.0390 0.0926 0.1443 IR Inten -- 1.1558 4.5792 3.6572 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.35 0.47 -0.14 0.05 0.17 0.48 0.15 0.06 2 6 0.00 0.04 0.01 -0.13 -0.01 -0.03 0.17 -0.08 0.04 3 1 -0.47 0.25 -0.23 -0.34 0.06 -0.12 0.01 -0.11 0.02 4 1 0.24 -0.40 -0.13 -0.03 -0.09 -0.18 0.29 -0.43 0.09 5 6 0.01 0.00 -0.01 -0.01 -0.04 0.03 -0.06 0.07 0.01 6 1 0.03 -0.03 0.01 -0.04 -0.02 0.01 -0.14 0.14 -0.05 7 6 0.01 0.01 -0.01 0.03 -0.09 0.01 -0.04 0.00 -0.05 8 1 0.00 0.03 0.00 0.09 -0.17 -0.03 -0.01 -0.05 -0.08 9 6 0.02 -0.03 0.01 0.02 0.12 -0.07 -0.09 -0.02 -0.08 10 1 0.02 -0.14 0.03 0.03 0.71 -0.18 -0.06 -0.01 -0.09 11 6 0.02 -0.01 -0.01 0.00 0.05 0.04 -0.16 0.00 0.05 12 1 0.00 0.00 0.00 0.07 0.03 0.03 -0.17 0.01 0.07 13 1 0.04 -0.01 -0.01 -0.11 0.06 0.05 -0.30 0.04 0.08 14 1 0.02 0.01 -0.02 0.03 0.00 0.11 -0.06 0.01 0.17 15 8 -0.01 -0.03 -0.02 0.03 0.01 0.08 0.02 0.17 0.07 16 8 -0.02 0.05 0.02 -0.05 -0.03 0.02 0.10 -0.07 -0.04 17 1 -0.03 0.04 0.05 0.04 -0.08 -0.06 0.17 -0.08 -0.13 18 8 -0.01 0.01 -0.01 0.11 -0.10 0.03 0.04 -0.01 0.02 19 8 0.00 -0.04 0.01 0.00 0.06 -0.10 -0.04 -0.05 -0.04 20 1 -0.01 -0.04 0.02 0.05 0.04 -0.20 0.01 0.06 -0.14 10 11 12 A A A Frequencies -- 315.8433 403.6623 429.0909 Red. masses -- 6.3034 3.0366 3.1481 Frc consts -- 0.3705 0.2915 0.3415 IR Inten -- 0.2431 2.8526 4.0118 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.07 0.01 0.20 0.10 0.07 0.16 0.07 0.01 2 6 -0.18 -0.03 -0.06 0.09 0.01 0.04 -0.01 -0.04 0.04 3 1 -0.36 -0.09 -0.07 0.19 0.11 0.01 0.03 -0.02 0.04 4 1 -0.10 0.05 -0.30 0.06 -0.10 0.23 0.00 -0.21 0.19 5 6 0.00 0.02 0.09 0.00 -0.05 -0.06 -0.18 0.00 -0.07 6 1 -0.11 0.11 0.01 -0.04 -0.03 -0.08 -0.28 0.03 -0.12 7 6 0.04 0.06 -0.04 -0.05 -0.13 0.09 -0.06 -0.05 -0.09 8 1 0.10 0.27 0.03 -0.13 -0.08 0.12 -0.13 -0.16 -0.12 9 6 0.09 0.04 0.00 -0.01 -0.05 0.12 0.13 0.11 0.01 10 1 0.12 -0.09 0.01 -0.06 0.68 -0.01 0.23 -0.34 0.08 11 6 0.11 0.00 0.00 0.03 0.01 -0.03 0.21 0.01 -0.01 12 1 0.16 -0.01 0.01 -0.04 0.02 -0.14 0.34 -0.02 0.02 13 1 0.11 -0.02 -0.01 0.23 0.05 -0.05 0.28 -0.07 -0.04 14 1 0.08 -0.03 -0.01 -0.04 0.04 -0.15 0.09 -0.05 -0.10 15 8 0.13 0.18 0.24 0.11 0.08 0.00 -0.15 0.06 0.00 16 8 0.08 -0.13 0.06 -0.04 0.08 -0.08 0.06 -0.05 0.02 17 1 0.13 -0.08 -0.09 0.03 0.05 -0.14 0.19 -0.23 0.06 18 8 -0.25 0.07 -0.26 -0.17 -0.14 -0.06 -0.02 -0.06 0.05 19 8 0.00 -0.17 0.00 0.02 0.07 0.03 -0.01 0.08 0.03 20 1 -0.09 -0.21 0.18 -0.05 0.08 0.16 0.00 0.26 -0.01 13 14 15 A A A Frequencies -- 439.5261 508.8665 527.7548 Red. masses -- 2.7310 3.1484 1.2155 Frc consts -- 0.3108 0.4803 0.1995 IR Inten -- 11.8646 18.6432 33.4008 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.03 0.10 0.02 -0.15 -0.01 0.02 -0.02 0.00 2 6 0.02 0.06 -0.04 -0.06 -0.15 0.12 -0.02 -0.04 0.03 3 1 0.05 0.21 -0.13 -0.12 -0.31 0.21 -0.05 -0.10 0.07 4 1 -0.01 0.12 -0.02 -0.01 -0.19 0.05 0.00 -0.08 0.02 5 6 0.09 -0.08 -0.08 -0.01 -0.03 0.14 -0.02 0.00 0.03 6 1 0.02 -0.08 -0.10 0.04 -0.13 0.21 -0.05 -0.02 0.04 7 6 0.01 -0.06 -0.07 0.01 0.00 0.08 0.01 -0.02 -0.02 8 1 0.09 -0.15 -0.12 0.11 0.03 0.08 0.05 -0.05 -0.04 9 6 -0.01 0.06 -0.12 -0.04 0.20 -0.01 0.03 -0.01 -0.04 10 1 0.03 -0.74 0.03 -0.06 -0.55 0.14 0.04 -0.08 -0.03 11 6 -0.06 -0.02 0.01 -0.01 0.01 0.01 0.02 0.00 0.00 12 1 0.04 -0.04 0.12 0.23 -0.05 0.11 0.01 0.00 0.02 13 1 -0.25 -0.06 0.03 -0.10 -0.10 -0.01 -0.02 0.00 0.01 14 1 0.00 -0.06 0.12 -0.11 -0.12 0.00 0.05 0.01 0.04 15 8 0.15 -0.01 0.08 0.06 0.03 -0.09 0.01 0.03 -0.01 16 8 -0.05 -0.01 0.02 -0.05 0.16 -0.11 0.03 0.00 -0.03 17 1 0.08 -0.07 -0.10 0.21 -0.09 -0.14 -0.50 0.53 0.02 18 8 -0.09 -0.05 0.06 0.00 -0.05 -0.05 0.00 -0.02 0.02 19 8 -0.05 0.15 0.06 0.05 -0.06 -0.04 -0.01 0.06 0.00 20 1 -0.05 0.18 0.07 0.05 0.11 -0.06 -0.06 -0.61 0.14 16 17 18 A A A Frequencies -- 559.5085 581.8845 664.8396 Red. masses -- 2.2572 1.1724 4.2348 Frc consts -- 0.4163 0.2339 1.1029 IR Inten -- 27.6966 170.9210 18.3909 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.11 0.00 0.00 -0.01 0.00 0.10 0.07 -0.25 2 6 0.06 0.09 -0.07 -0.01 -0.01 0.02 0.08 0.12 -0.08 3 1 0.13 0.19 -0.11 -0.03 -0.04 0.03 -0.12 -0.16 0.05 4 1 0.02 0.10 0.02 0.00 -0.02 0.01 0.20 0.14 -0.36 5 6 0.01 0.02 -0.07 -0.01 0.00 0.01 0.08 0.22 0.18 6 1 0.03 0.09 -0.11 -0.01 -0.02 0.02 0.15 0.22 0.20 7 6 -0.06 0.00 0.08 0.03 0.01 -0.01 0.12 -0.08 0.13 8 1 -0.15 -0.01 0.10 0.04 0.00 -0.02 0.30 -0.16 0.07 9 6 -0.08 0.17 0.10 0.02 -0.05 -0.03 0.04 -0.02 -0.12 10 1 -0.12 -0.25 0.20 0.03 0.10 -0.06 -0.06 -0.13 -0.07 11 6 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.05 0.01 -0.07 0.01 -0.01 -0.02 0.01 0.09 13 1 0.04 -0.08 -0.04 -0.02 0.03 0.01 -0.22 0.00 0.03 14 1 -0.23 -0.11 -0.13 0.07 0.03 0.04 0.16 0.02 0.16 15 8 -0.02 -0.01 0.03 -0.01 0.01 -0.02 -0.17 -0.01 -0.06 16 8 0.01 -0.06 0.04 -0.03 0.03 -0.02 0.02 -0.02 0.02 17 1 0.04 -0.08 0.04 0.51 -0.51 -0.07 0.03 -0.12 0.13 18 8 0.04 -0.07 -0.03 0.00 0.03 0.02 -0.13 -0.19 -0.04 19 8 0.06 -0.03 -0.07 -0.01 0.04 0.03 0.01 0.04 0.00 20 1 0.00 -0.70 0.09 -0.05 -0.63 0.16 -0.05 0.13 0.10 19 20 21 A A A Frequencies -- 853.4200 909.6054 947.1184 Red. masses -- 2.1599 2.0103 3.4069 Frc consts -- 0.9269 0.9800 1.8006 IR Inten -- 5.7752 4.8845 41.2659 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.02 0.30 -0.43 -0.30 0.43 -0.11 -0.07 0.17 2 6 -0.02 -0.07 -0.02 0.07 -0.08 0.05 0.00 -0.05 0.02 3 1 0.24 0.33 -0.22 -0.11 0.17 -0.16 0.05 0.11 -0.08 4 1 -0.19 -0.03 0.34 0.03 0.32 -0.24 -0.07 0.04 0.09 5 6 -0.01 -0.09 -0.08 0.13 -0.04 0.03 0.02 0.01 -0.02 6 1 0.03 0.21 -0.26 0.08 0.11 -0.07 0.21 0.08 -0.02 7 6 0.14 -0.04 0.17 -0.01 0.04 -0.10 -0.17 0.27 0.05 8 1 0.17 0.12 0.23 0.04 -0.06 -0.14 -0.27 0.08 -0.01 9 6 0.02 0.01 -0.05 0.00 0.01 0.05 -0.03 -0.06 -0.08 10 1 -0.19 -0.06 0.01 0.17 0.02 0.02 -0.25 0.04 -0.07 11 6 0.00 0.00 -0.04 -0.06 -0.01 0.03 0.14 -0.01 -0.05 12 1 -0.03 0.01 0.11 -0.08 -0.02 -0.14 -0.03 0.05 0.18 13 1 -0.29 0.00 0.00 0.22 0.02 0.00 -0.27 0.05 0.03 14 1 0.19 0.02 0.18 -0.22 0.00 -0.18 0.53 0.09 0.33 15 8 -0.10 0.06 0.01 -0.12 0.06 0.04 0.03 -0.01 0.01 16 8 0.03 0.00 -0.03 0.04 0.03 -0.07 0.00 0.00 0.01 17 1 -0.04 0.03 0.03 0.04 -0.01 0.00 0.04 0.01 -0.07 18 8 0.00 0.06 -0.02 -0.01 -0.05 0.02 -0.08 -0.12 0.11 19 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.09 -0.02 -0.11 20 1 0.01 0.04 -0.01 0.00 -0.01 0.00 0.03 -0.02 0.00 22 23 24 A A A Frequencies -- 975.1532 999.8318 1010.2735 Red. masses -- 1.8523 4.4089 2.3759 Frc consts -- 1.0378 2.5968 1.4287 IR Inten -- 5.1825 2.1758 15.4246 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.09 0.06 -0.02 0.00 0.07 -0.02 -0.03 -0.12 2 6 0.06 0.01 0.00 -0.02 -0.03 0.01 0.08 0.07 -0.02 3 1 -0.07 0.03 -0.04 0.05 0.05 -0.03 -0.11 -0.05 0.00 4 1 0.08 0.15 -0.19 -0.07 -0.03 0.11 0.17 0.17 -0.33 5 6 0.02 -0.02 0.03 0.00 0.03 -0.01 -0.03 -0.08 0.04 6 1 -0.01 -0.04 0.04 0.13 0.09 -0.02 -0.19 -0.22 0.11 7 6 -0.09 -0.04 0.00 -0.06 0.14 0.03 -0.08 -0.13 0.02 8 1 -0.22 0.05 0.06 -0.06 0.09 0.01 -0.21 0.01 0.10 9 6 -0.03 -0.09 -0.01 -0.01 0.09 -0.02 -0.05 0.08 -0.03 10 1 -0.18 0.08 -0.02 -0.04 -0.08 0.01 -0.19 -0.08 0.03 11 6 0.06 0.12 -0.04 0.03 -0.12 0.02 0.09 -0.09 0.00 12 1 0.61 -0.01 0.30 -0.57 0.04 -0.18 -0.41 0.04 -0.05 13 1 -0.33 -0.27 -0.08 0.19 0.29 0.10 0.05 0.23 0.08 14 1 -0.05 -0.23 0.14 0.34 0.27 0.03 0.44 0.23 0.14 15 8 -0.02 0.00 0.03 0.02 -0.01 -0.01 -0.05 -0.04 0.10 16 8 0.01 0.02 -0.03 0.00 -0.01 0.02 0.04 0.05 -0.10 17 1 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.02 0.03 18 8 0.07 0.01 -0.08 0.19 -0.17 -0.23 0.01 0.10 0.01 19 8 -0.06 0.01 0.08 -0.16 0.05 0.21 0.02 -0.02 -0.02 20 1 -0.01 -0.03 -0.02 -0.02 -0.04 -0.07 0.01 -0.02 0.00 25 26 27 A A A Frequencies -- 1030.7149 1075.6375 1092.9674 Red. masses -- 4.7131 2.1356 2.8541 Frc consts -- 2.9501 1.4558 2.0088 IR Inten -- 2.3689 0.3454 2.8225 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.29 -0.28 0.01 0.06 0.22 -0.15 -0.14 0.13 2 6 -0.10 0.06 -0.07 -0.03 -0.07 -0.05 -0.06 -0.06 0.14 3 1 0.20 -0.01 0.04 0.26 0.26 -0.19 -0.23 -0.18 0.18 4 1 -0.11 -0.27 0.29 -0.19 -0.04 0.32 -0.03 -0.02 0.04 5 6 -0.05 0.00 -0.01 0.02 0.13 0.09 0.06 0.24 -0.14 6 1 -0.02 -0.01 0.00 0.35 0.39 -0.02 0.04 0.38 -0.25 7 6 0.07 0.16 0.00 -0.12 -0.12 0.01 0.03 -0.10 -0.05 8 1 0.26 0.05 -0.07 0.02 -0.12 -0.03 -0.41 -0.18 0.00 9 6 0.04 -0.05 0.01 -0.08 -0.01 -0.11 0.06 0.04 0.09 10 1 0.16 0.04 -0.03 0.13 -0.07 -0.15 -0.10 0.03 0.12 11 6 -0.06 0.04 0.02 0.07 0.01 0.09 -0.03 -0.03 -0.09 12 1 0.18 -0.03 -0.02 0.09 -0.01 -0.12 -0.14 0.02 0.11 13 1 0.05 -0.11 -0.04 0.40 0.02 0.04 -0.37 0.03 -0.03 14 1 -0.28 -0.11 -0.12 -0.07 0.03 -0.11 0.16 0.01 0.12 15 8 -0.06 -0.20 0.27 0.03 -0.05 0.01 0.03 -0.10 0.05 16 8 0.10 0.12 -0.23 0.00 0.01 -0.02 0.02 0.01 -0.04 17 1 0.03 0.00 0.07 0.00 -0.01 0.01 -0.01 -0.03 0.08 18 8 0.00 -0.09 0.00 0.00 0.06 0.00 -0.01 0.02 -0.01 19 8 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.02 -0.01 -0.03 0.03 -0.03 0.02 0.06 28 29 30 A A A Frequencies -- 1157.9588 1182.1760 1201.4888 Red. masses -- 2.1345 2.0842 2.4407 Frc consts -- 1.6863 1.7161 2.0759 IR Inten -- 2.2562 12.3059 18.1858 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.12 0.03 -0.16 -0.16 0.03 0.17 0.14 -0.29 2 6 -0.01 -0.01 -0.08 0.07 0.01 0.06 -0.11 0.07 0.06 3 1 0.24 0.18 -0.14 -0.22 -0.05 0.02 -0.02 -0.33 0.34 4 1 -0.09 -0.04 0.16 0.11 0.18 -0.23 0.04 -0.35 0.09 5 6 0.01 -0.03 0.14 -0.10 0.02 -0.08 0.24 -0.09 -0.07 6 1 0.23 -0.02 0.19 -0.12 0.02 -0.09 0.41 -0.04 -0.07 7 6 -0.10 -0.03 -0.02 -0.05 0.03 0.17 -0.06 -0.03 0.03 8 1 -0.30 0.07 0.06 -0.29 0.21 0.30 -0.38 0.05 0.12 9 6 0.18 0.04 0.06 0.10 -0.02 -0.14 0.00 -0.01 -0.08 10 1 0.55 0.03 0.00 0.55 -0.07 -0.22 0.10 -0.04 -0.10 11 6 -0.09 -0.04 -0.12 -0.07 0.00 0.03 0.00 0.00 0.03 12 1 -0.17 0.01 0.09 0.04 -0.03 -0.15 0.04 -0.01 -0.07 13 1 -0.44 0.01 -0.07 0.14 -0.04 -0.01 0.12 -0.01 0.01 14 1 0.05 -0.02 0.05 -0.21 0.01 -0.15 -0.05 0.02 -0.05 15 8 -0.01 0.02 -0.01 0.04 -0.03 0.01 -0.10 0.08 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 17 1 0.01 0.01 -0.03 -0.02 0.02 0.01 0.02 -0.01 -0.02 18 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.02 0.01 -0.04 31 32 33 A A A Frequencies -- 1286.1080 1323.4041 1367.5190 Red. masses -- 1.2806 1.1734 1.2610 Frc consts -- 1.2480 1.2109 1.3894 IR Inten -- 3.9396 1.9315 1.5432 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.10 0.06 0.05 -0.07 -0.07 -0.05 0.09 2 6 0.01 0.03 0.04 -0.02 0.02 0.02 0.02 -0.02 -0.01 3 1 -0.10 -0.08 0.08 0.01 -0.03 0.05 -0.08 -0.03 -0.02 4 1 0.09 0.00 -0.12 0.04 0.01 -0.09 -0.06 0.03 0.11 5 6 -0.03 -0.04 -0.04 0.01 -0.03 0.04 -0.02 0.07 -0.09 6 1 0.30 0.21 -0.14 -0.16 0.45 -0.32 0.44 -0.48 0.38 7 6 -0.08 0.00 0.05 -0.02 -0.04 -0.06 0.00 -0.05 -0.03 8 1 0.62 -0.30 -0.21 0.19 0.74 0.21 0.23 0.49 0.14 9 6 -0.05 0.00 0.05 -0.02 0.01 0.01 -0.04 0.00 0.01 10 1 0.43 0.01 -0.04 0.06 0.01 0.00 0.12 0.00 -0.02 11 6 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.01 12 1 0.01 0.01 0.14 -0.01 0.01 0.03 0.02 0.00 0.05 13 1 -0.07 0.04 -0.02 -0.02 0.01 0.00 0.01 0.02 0.00 14 1 0.13 -0.02 0.11 0.03 -0.01 0.02 0.05 -0.01 0.04 15 8 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 0.00 0.02 -0.02 0.00 -0.01 0.02 -0.03 -0.04 0.10 18 8 0.01 0.03 -0.02 0.00 -0.03 0.03 0.01 -0.02 0.02 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 20 1 0.01 -0.01 -0.02 0.02 -0.01 -0.03 -0.06 0.03 0.11 34 35 36 A A A Frequencies -- 1383.7847 1409.8498 1420.9556 Red. masses -- 1.2919 1.2256 1.3233 Frc consts -- 1.4575 1.4353 1.5743 IR Inten -- 1.5945 7.7016 11.5293 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 -0.17 0.11 0.02 -0.14 0.45 0.16 -0.30 2 6 0.01 0.02 0.04 -0.01 -0.01 0.03 -0.07 -0.10 0.09 3 1 -0.06 0.08 -0.03 0.02 0.14 -0.07 0.20 0.45 -0.22 4 1 0.08 0.06 -0.15 0.03 0.08 -0.14 0.01 0.28 -0.43 5 6 -0.10 -0.05 0.01 -0.04 -0.02 0.01 0.04 0.04 -0.03 6 1 0.68 0.24 -0.03 0.23 0.09 -0.01 -0.11 -0.17 0.07 7 6 0.01 -0.01 -0.03 0.04 0.00 -0.02 0.00 0.00 0.02 8 1 -0.05 0.00 -0.02 -0.17 -0.01 0.01 0.04 -0.01 0.01 9 6 0.08 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 10 1 -0.44 -0.01 0.08 -0.08 0.01 0.02 0.10 0.00 -0.02 11 6 0.02 0.01 0.04 -0.11 -0.04 -0.03 0.03 0.01 0.00 12 1 -0.19 0.04 -0.19 0.54 -0.16 0.20 -0.13 0.04 -0.02 13 1 -0.16 -0.14 0.01 0.37 0.30 0.01 -0.07 -0.07 -0.01 14 1 -0.20 -0.06 -0.14 0.31 0.34 0.12 -0.06 -0.10 0.00 15 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 18 8 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 1 -0.01 0.00 0.02 -0.01 0.00 0.02 0.03 -0.03 -0.05 37 38 39 A A A Frequencies -- 1435.9582 1444.4099 1449.0020 Red. masses -- 1.1515 1.5411 1.2175 Frc consts -- 1.3989 1.8944 1.5061 IR Inten -- 92.1427 17.1269 20.0345 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.04 0.03 -0.02 -0.03 -0.07 0.01 0.02 0.06 2 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 3 1 0.08 -0.01 0.03 -0.05 0.03 -0.03 0.01 -0.04 0.02 4 1 0.02 0.00 -0.06 0.01 -0.01 0.02 -0.02 0.02 0.02 5 6 0.02 -0.02 0.01 -0.04 -0.04 0.03 0.03 0.02 -0.01 6 1 -0.12 0.03 -0.05 0.18 0.13 -0.03 -0.10 -0.07 0.02 7 6 -0.03 0.02 0.01 0.13 0.02 -0.03 -0.07 0.00 0.02 8 1 0.08 -0.05 -0.03 -0.46 -0.09 0.04 0.23 0.00 -0.04 9 6 0.03 0.00 0.00 -0.13 0.00 0.01 0.07 0.00 -0.01 10 1 -0.06 0.00 0.01 0.41 0.00 -0.09 -0.20 0.00 0.05 11 6 -0.01 0.00 0.00 0.05 0.02 -0.02 -0.03 -0.01 0.01 12 1 0.02 -0.01 -0.04 -0.16 0.07 0.14 0.09 -0.04 -0.09 13 1 -0.02 -0.01 0.00 0.03 -0.01 -0.02 -0.01 -0.01 0.00 14 1 0.00 0.03 -0.02 -0.02 -0.21 0.10 0.02 0.11 -0.04 15 8 0.02 0.03 -0.01 0.03 0.02 -0.01 0.02 0.02 0.00 16 8 -0.01 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 17 1 -0.15 -0.21 0.49 -0.17 -0.21 0.53 -0.19 -0.25 0.61 18 8 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.01 0.00 19 8 -0.02 -0.01 -0.04 0.00 0.01 0.01 0.02 0.00 0.03 20 1 -0.40 0.18 0.67 0.09 -0.02 -0.15 0.30 -0.13 -0.51 40 41 42 A A A Frequencies -- 1478.2892 1487.2206 1495.9458 Red. masses -- 1.0741 1.0880 1.0479 Frc consts -- 1.3829 1.4178 1.3816 IR Inten -- 6.2704 10.1289 5.9895 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.01 0.02 0.04 0.31 0.39 0.48 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 3 1 -0.01 0.01 -0.01 0.02 -0.03 0.03 0.08 -0.40 0.26 4 1 0.00 0.00 0.00 0.00 0.02 -0.02 -0.15 0.47 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.11 0.04 -0.03 7 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 0.00 8 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.05 -0.03 0.00 9 6 -0.02 -0.02 -0.01 0.06 0.00 -0.03 -0.01 0.00 0.00 10 1 0.02 0.01 -0.02 -0.20 0.01 0.01 0.02 0.00 -0.01 11 6 0.06 -0.04 0.01 -0.02 0.01 -0.04 0.00 0.00 0.00 12 1 0.11 -0.02 0.30 -0.26 0.11 0.55 0.01 0.00 -0.02 13 1 -0.36 0.57 0.22 0.41 0.28 0.00 -0.02 -0.01 0.00 14 1 -0.27 0.15 -0.54 -0.23 -0.48 0.18 0.01 0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.01 0.02 -0.04 18 8 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1504.6021 3004.3120 3022.1380 Red. masses -- 1.0554 1.0491 1.0828 Frc consts -- 1.4077 5.5787 5.8267 IR Inten -- 5.7676 11.5433 17.7653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.05 0.27 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.65 0.00 0.17 0.00 0.00 0.00 0.00 -0.01 -0.02 4 1 0.31 -0.35 -0.43 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.04 0.05 0.00 0.00 0.00 0.01 -0.03 -0.05 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.08 8 1 -0.02 0.01 0.01 -0.01 0.02 -0.05 0.18 -0.37 0.90 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.21 0.87 -0.07 0.01 0.05 0.00 13 1 -0.01 0.00 0.00 0.03 -0.10 0.31 0.00 0.00 0.01 14 1 0.00 0.01 -0.01 0.18 -0.16 -0.15 0.01 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.2056 3062.4201 3072.9361 Red. masses -- 1.0357 1.0855 1.0833 Frc consts -- 5.7144 5.9981 6.0272 IR Inten -- 11.6684 17.6873 15.3069 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.45 0.15 0.05 -0.06 0.02 0.00 0.00 0.00 2 6 0.02 0.02 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 1 -0.12 0.35 0.51 0.01 -0.04 -0.05 0.00 0.00 0.01 4 1 -0.44 -0.18 -0.20 -0.07 -0.02 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.04 -0.07 0.00 0.00 0.00 6 1 0.01 -0.03 -0.04 -0.17 0.54 0.81 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.04 0.01 -0.02 0.05 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 -0.39 0.02 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.08 -0.19 0.76 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 -0.22 -0.26 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3123.4772 3137.4589 3149.5215 Red. masses -- 1.1010 1.1019 1.1035 Frc consts -- 6.3287 6.3906 6.4491 IR Inten -- 16.0238 13.8465 15.2131 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.42 0.57 -0.21 0.18 -0.26 0.08 2 6 0.00 0.00 0.00 0.05 -0.08 -0.03 -0.07 -0.02 -0.06 3 1 0.00 0.00 0.00 -0.12 0.35 0.54 -0.09 0.22 0.32 4 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.73 0.29 0.32 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 -0.02 0.05 0.09 -0.01 0.03 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.04 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.14 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.55 -0.44 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3192.9984 3730.9757 3754.0382 Red. masses -- 1.0887 1.0665 1.0665 Frc consts -- 6.5394 8.7471 8.8556 IR Inten -- 9.3009 47.2456 82.3445 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.18 0.18 0.96 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.04 0.04 0.03 0.01 0.01 0.00 17 1 0.00 0.00 0.00 -0.66 -0.61 -0.40 -0.12 -0.11 -0.08 18 8 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 -0.01 0.00 -0.01 0.05 0.00 0.03 20 1 0.00 0.00 0.00 0.16 0.00 0.08 -0.87 -0.03 -0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.938071559.172371607.70233 X 0.99920 0.00457 -0.03971 Y -0.01711 0.94680 -0.32137 Z 0.03613 0.32179 0.94612 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05555 0.05387 Rotational constants (GHZ): 1.95331 1.15750 1.12256 Zero-point vibrational energy 432074.5 (Joules/Mol) 103.26829 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.62 85.64 133.94 245.39 280.40 (Kelvin) 321.59 344.05 373.95 416.71 454.43 580.78 617.37 632.38 732.14 759.32 805.01 837.20 956.55 1227.88 1308.72 1362.69 1403.03 1438.53 1453.56 1482.97 1547.60 1572.53 1666.04 1700.89 1728.67 1850.42 1904.08 1967.55 1990.96 2028.46 2044.44 2066.02 2078.18 2084.79 2126.93 2139.78 2152.33 2164.78 4322.53 4348.18 4402.95 4406.13 4421.26 4493.98 4514.10 4531.45 4594.01 5368.04 5401.22 Zero-point correction= 0.164569 (Hartree/Particle) Thermal correction to Energy= 0.175596 Thermal correction to Enthalpy= 0.176541 Thermal correction to Gibbs Free Energy= 0.127239 Sum of electronic and zero-point Energies= -497.672935 Sum of electronic and thermal Energies= -497.661907 Sum of electronic and thermal Enthalpies= -497.660963 Sum of electronic and thermal Free Energies= -497.710265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.188 39.558 103.764 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.228 Vibrational 108.411 33.597 32.544 Vibration 1 0.595 1.980 5.156 Vibration 2 0.597 1.974 4.473 Vibration 3 0.602 1.954 3.594 Vibration 4 0.626 1.879 2.429 Vibration 5 0.636 1.847 2.181 Vibration 6 0.649 1.805 1.930 Vibration 7 0.657 1.781 1.809 Vibration 8 0.668 1.746 1.662 Vibration 9 0.686 1.693 1.476 Vibration 10 0.703 1.643 1.332 Vibration 11 0.769 1.462 0.949 Vibration 12 0.790 1.407 0.862 Vibration 13 0.800 1.384 0.828 Vibration 14 0.864 1.230 0.636 Vibration 15 0.883 1.189 0.592 Vibration 16 0.915 1.119 0.525 Vibration 17 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.297998D-58 -58.525786 -134.760603 Total V=0 0.148016D+18 17.170309 39.536098 Vib (Bot) 0.443295D-72 -72.353307 -166.599646 Vib (Bot) 1 0.491001D+01 0.691083 1.591277 Vib (Bot) 2 0.346929D+01 0.540241 1.243950 Vib (Bot) 3 0.220740D+01 0.343881 0.791814 Vib (Bot) 4 0.118138D+01 0.072391 0.166685 Vib (Bot) 5 0.102510D+01 0.010765 0.024787 Vib (Bot) 6 0.883663D+00 -0.053713 -0.123679 Vib (Bot) 7 0.820305D+00 -0.086025 -0.198080 Vib (Bot) 8 0.747341D+00 -0.126481 -0.291234 Vib (Bot) 9 0.660412D+00 -0.180185 -0.414892 Vib (Bot) 10 0.596648D+00 -0.224282 -0.516428 Vib (Bot) 11 0.440361D+00 -0.356191 -0.820159 Vib (Bot) 12 0.406353D+00 -0.391097 -0.900533 Vib (Bot) 13 0.393461D+00 -0.405098 -0.932774 Vib (Bot) 14 0.320429D+00 -0.494269 -1.138096 Vib (Bot) 15 0.303670D+00 -0.517598 -1.191814 Vib (Bot) 16 0.277917D+00 -0.556085 -1.280433 Vib (Bot) 17 0.261383D+00 -0.582723 -1.341770 Vib (V=0) 0.220185D+04 3.342789 7.697055 Vib (V=0) 1 0.543541D+01 0.735232 1.692934 Vib (V=0) 2 0.400514D+01 0.602617 1.387578 Vib (V=0) 3 0.276332D+01 0.441431 1.016432 Vib (V=0) 4 0.178283D+01 0.251111 0.578205 Vib (V=0) 5 0.164054D+01 0.214986 0.495023 Vib (V=0) 6 0.151531D+01 0.180502 0.415622 Vib (V=0) 7 0.146068D+01 0.164554 0.378900 Vib (V=0) 8 0.139918D+01 0.145872 0.335884 Vib (V=0) 9 0.132834D+01 0.123309 0.283928 Vib (V=0) 10 0.127845D+01 0.106685 0.245651 Vib (V=0) 11 0.116627D+01 0.066800 0.153812 Vib (V=0) 12 0.114430D+01 0.058540 0.134793 Vib (V=0) 13 0.113625D+01 0.055473 0.127732 Vib (V=0) 14 0.109386D+01 0.038963 0.089716 Vib (V=0) 15 0.108499D+01 0.035426 0.081572 Vib (V=0) 16 0.107205D+01 0.030214 0.069570 Vib (V=0) 17 0.106420D+01 0.027023 0.062223 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.544776D+06 5.736218 13.208129 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004423 -0.000000012 0.000001404 2 6 -0.000001922 -0.000000014 0.000005815 3 1 0.000002200 0.000001257 0.000004426 4 1 -0.000000902 -0.000002414 0.000003566 5 6 -0.000014164 0.000008202 -0.000006631 6 1 0.000003944 -0.000006261 0.000000818 7 6 0.000032453 -0.000055186 -0.000011644 8 1 0.000003226 0.000007879 0.000000507 9 6 -0.000016305 -0.000000052 0.000018420 10 1 -0.000002131 0.000008786 -0.000007693 11 6 -0.000000504 -0.000007198 -0.000002935 12 1 -0.000000370 0.000006612 -0.000006012 13 1 0.000001340 0.000003387 -0.000000711 14 1 0.000001213 0.000000673 -0.000004301 15 8 0.000002980 -0.000007504 -0.000002008 16 8 -0.000003531 -0.000008223 0.000006355 17 1 -0.000004542 -0.000000440 -0.000000378 18 8 -0.000019514 0.000050890 0.000012599 19 8 0.000015857 -0.000003569 -0.000014748 20 1 -0.000003750 0.000003187 0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055186 RMS 0.000012620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049797 RMS 0.000006972 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 --- 0.00044 0.00136 0.00156 0.00302 0.00722 Eigenvalues --- 0.02167 0.02507 0.03343 0.03968 0.04318 Eigenvalues --- 0.04417 0.04537 0.04913 0.05462 0.05633 Eigenvalues --- 0.06388 0.07060 0.07823 0.08284 0.11104 Eigenvalues --- 0.12033 0.12485 0.13332 0.13462 0.14012 Eigenvalues --- 0.14901 0.16714 0.17887 0.18958 0.19285 Eigenvalues --- 0.19617 0.20310 0.24103 0.25266 0.28620 Eigenvalues --- 0.30326 0.31107 0.31513 0.32334 0.32972 Eigenvalues --- 0.33319 0.33926 0.34223 0.34323 0.34472 Eigenvalues --- 0.34537 0.34971 0.35234 0.36062 0.41427 Eigenvalues --- 0.43030 0.47912 0.50123 0.50704 Angle between quadratic step and forces= 78.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00136313 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R2 2.05966 0.00000 0.00000 0.00000 0.00000 2.05965 R3 2.05644 0.00000 0.00000 -0.00001 -0.00001 2.05643 R4 2.86306 0.00000 0.00000 -0.00002 -0.00002 2.86304 R5 2.06404 0.00000 0.00000 -0.00002 -0.00002 2.06403 R6 2.94167 -0.00002 0.00000 -0.00005 -0.00005 2.94161 R7 2.68628 0.00001 0.00000 0.00005 0.00005 2.68633 R8 2.07017 0.00000 0.00000 0.00006 0.00006 2.07023 R9 2.79974 0.00002 0.00000 0.00009 0.00009 2.79982 R10 2.72506 -0.00005 0.00000 -0.00028 -0.00028 2.72479 R11 2.04511 0.00000 0.00000 -0.00004 -0.00004 2.04506 R12 2.79901 0.00000 0.00000 0.00000 0.00000 2.79901 R13 2.07272 -0.00001 0.00000 -0.00003 -0.00003 2.07268 R14 2.06345 0.00000 0.00000 0.00002 0.00002 2.06347 R15 2.05898 0.00000 0.00000 -0.00002 -0.00002 2.05896 R16 2.68798 0.00001 0.00000 0.00001 0.00001 2.68799 R17 1.83164 0.00000 0.00000 -0.00001 -0.00001 1.83163 R18 2.69374 0.00002 0.00000 0.00005 0.00005 2.69379 R19 1.82962 0.00000 0.00000 0.00000 0.00000 1.82962 A1 1.88618 0.00000 0.00000 -0.00001 -0.00001 1.88616 A2 1.89533 0.00000 0.00000 0.00000 0.00000 1.89533 A3 1.90825 0.00000 0.00000 0.00002 0.00002 1.90827 A4 1.90666 0.00000 0.00000 -0.00001 -0.00001 1.90665 A5 1.93528 0.00000 0.00000 0.00000 0.00000 1.93527 A6 1.93116 0.00000 0.00000 0.00000 0.00000 1.93116 A7 1.92071 0.00000 0.00000 0.00001 0.00001 1.92072 A8 1.96786 0.00000 0.00000 0.00002 0.00002 1.96788 A9 1.84784 0.00001 0.00000 0.00002 0.00002 1.84786 A10 1.90630 0.00000 0.00000 0.00008 0.00008 1.90637 A11 1.88016 0.00000 0.00000 -0.00006 -0.00006 1.88010 A12 1.93854 -0.00001 0.00000 -0.00007 -0.00007 1.93846 A13 1.91251 0.00000 0.00000 -0.00011 -0.00011 1.91240 A14 1.98781 0.00000 0.00000 0.00004 0.00004 1.98785 A15 1.93431 -0.00001 0.00000 0.00008 0.00008 1.93439 A16 1.92157 0.00000 0.00000 -0.00009 -0.00009 1.92148 A17 1.85201 0.00000 0.00000 0.00004 0.00004 1.85205 A18 1.85012 0.00000 0.00000 0.00004 0.00004 1.85016 A19 2.06494 0.00000 0.00000 0.00015 0.00015 2.06509 A20 2.11207 0.00000 0.00000 -0.00012 -0.00012 2.11194 A21 2.09119 0.00000 0.00000 0.00015 0.00015 2.09133 A22 1.93899 0.00000 0.00000 0.00006 0.00006 1.93905 A23 1.94375 0.00000 0.00000 -0.00006 -0.00006 1.94369 A24 1.94858 0.00000 0.00000 0.00000 0.00000 1.94857 A25 1.85741 0.00000 0.00000 -0.00008 -0.00008 1.85733 A26 1.87138 0.00000 0.00000 0.00009 0.00009 1.87147 A27 1.89992 0.00000 0.00000 -0.00001 -0.00001 1.89992 A28 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A29 1.76374 0.00000 0.00000 0.00001 0.00001 1.76376 A30 1.90061 -0.00001 0.00000 0.00001 0.00001 1.90062 A31 1.76303 -0.00001 0.00000 -0.00007 -0.00007 1.76296 D1 -1.07927 0.00000 0.00000 -0.00020 -0.00020 -1.07947 D2 1.05375 0.00000 0.00000 -0.00007 -0.00007 1.05368 D3 -3.10647 0.00000 0.00000 -0.00014 -0.00014 -3.10661 D4 3.12595 0.00000 0.00000 -0.00019 -0.00019 3.12576 D5 -1.02421 0.00000 0.00000 -0.00007 -0.00007 -1.02427 D6 1.09876 0.00000 0.00000 -0.00013 -0.00013 1.09863 D7 1.00744 0.00000 0.00000 -0.00018 -0.00018 1.00726 D8 3.14047 0.00000 0.00000 -0.00006 -0.00006 3.14041 D9 -1.01975 0.00000 0.00000 -0.00012 -0.00012 -1.01988 D10 -0.11118 0.00000 0.00000 0.00001 0.00001 -0.11117 D11 -2.27208 0.00000 0.00000 0.00018 0.00018 -2.27191 D12 1.92689 0.00000 0.00000 0.00004 0.00004 1.92693 D13 2.02994 0.00000 0.00000 0.00009 0.00009 2.03003 D14 -0.13096 0.00000 0.00000 0.00026 0.00026 -0.13070 D15 -2.21518 0.00000 0.00000 0.00012 0.00012 -2.21505 D16 -2.18194 0.00000 0.00000 0.00002 0.00002 -2.18192 D17 1.94034 0.00000 0.00000 0.00019 0.00019 1.94053 D18 -0.14387 0.00000 0.00000 0.00005 0.00005 -0.14382 D19 2.94941 0.00000 0.00000 -0.00016 -0.00016 2.94925 D20 0.89490 0.00000 0.00000 -0.00015 -0.00015 0.89475 D21 -1.19207 0.00000 0.00000 -0.00016 -0.00016 -1.19223 D22 -0.38896 0.00001 0.00000 0.00350 0.00350 -0.38546 D23 2.93818 0.00000 0.00000 0.00243 0.00243 2.94061 D24 -2.54497 0.00001 0.00000 0.00368 0.00368 -2.54128 D25 0.78218 0.00001 0.00000 0.00261 0.00261 0.78479 D26 1.74236 0.00000 0.00000 0.00366 0.00366 1.74602 D27 -1.21369 0.00000 0.00000 0.00259 0.00259 -1.21110 D28 -1.20504 0.00001 0.00000 0.00012 0.00012 -1.20492 D29 0.86993 0.00000 0.00000 0.00006 0.00006 0.86999 D30 2.91304 0.00001 0.00000 0.00000 0.00000 2.91303 D31 1.42096 0.00000 0.00000 -0.00096 -0.00096 1.42000 D32 -0.64630 0.00000 0.00000 -0.00086 -0.00086 -0.64716 D33 -2.77414 0.00000 0.00000 -0.00081 -0.00081 -2.77495 D34 -1.53232 0.00000 0.00000 -0.00205 -0.00205 -1.53437 D35 2.68360 0.00000 0.00000 -0.00195 -0.00195 2.68165 D36 0.55576 0.00000 0.00000 -0.00190 -0.00190 0.55386 D37 1.42374 0.00000 0.00000 -0.00013 -0.00013 1.42361 D38 1.45229 0.00000 0.00000 -0.00021 -0.00021 1.45208 Item Value Threshold Converged? 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