Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105599/Gau-22075.inp" -scrdir="/scratch/8105599/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 22080. 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 14-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-14-f131.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=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 C -0.24137 0.94354 1.8712 H -1.07976 0.39159 2.32701 H 0.67716 0.58438 2.34639 H -0.37163 2.00398 2.11172 C -0.20283 0.74242 0.38784 H -1.66412 -2.41013 -0.58554 C 0.41662 -0.45522 -0.26775 H 0.21184 -0.41854 -1.3437 C 1.92934 -0.6097 -0.03189 H 2.23539 -1.57479 -0.45434 H 2.12809 -0.6599 1.045 C 2.74006 0.52372 -0.67265 H 2.47203 1.49941 -0.25209 H 3.81109 0.36591 -0.50408 H 2.5738 0.57085 -1.7556 O -0.95628 1.57908 -0.33725 O -1.91928 0.89603 -1.25095 H -2.19253 0.11838 -0.7163 O -0.12922 -1.69568 0.27259 O -1.57675 -1.69689 0.07324 The following ModRedundant input section has been read: B 16 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 estimate D2E/DX2 ! ! R2 R(1,3) 1.0948 estimate D2E/DX2 ! ! R3 R(1,4) 1.0952 estimate D2E/DX2 ! ! R4 R(1,5) 1.4974 estimate D2E/DX2 ! ! R5 R(5,7) 1.4993 estimate D2E/DX2 ! ! R6 R(5,16) 1.3392 estimate D2E/DX2 ! ! R7 R(6,20) 0.9749 estimate D2E/DX2 ! ! R8 R(7,8) 1.0959 estimate D2E/DX2 ! ! R9 R(7,9) 1.5388 estimate D2E/DX2 ! ! R10 R(7,19) 1.459 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.0962 estimate D2E/DX2 ! ! R13 R(9,12) 1.5338 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0967 estimate D2E/DX2 ! ! R17 R(16,17) 1.4929 Frozen ! ! R18 R(17,18) 0.9825 estimate D2E/DX2 ! ! R19 R(19,20) 1.4612 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.1186 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.6706 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.2171 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7927 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.3662 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.5289 estimate D2E/DX2 ! ! A7 A(1,5,7) 123.4411 estimate D2E/DX2 ! ! A8 A(1,5,16) 115.9736 estimate D2E/DX2 ! ! A9 A(7,5,16) 119.6537 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.9883 estimate D2E/DX2 ! ! A11 A(5,7,9) 114.7929 estimate D2E/DX2 ! ! A12 A(5,7,19) 111.2629 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.7276 estimate D2E/DX2 ! ! A14 A(8,7,19) 108.794 estimate D2E/DX2 ! ! A15 A(9,7,19) 103.0418 estimate D2E/DX2 ! ! A16 A(7,9,10) 107.6708 estimate D2E/DX2 ! ! A17 A(7,9,11) 109.4756 estimate D2E/DX2 ! ! A18 A(7,9,12) 112.4205 estimate D2E/DX2 ! ! A19 A(10,9,11) 106.7038 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.9834 estimate D2E/DX2 ! ! A21 A(11,9,12) 110.3897 estimate D2E/DX2 ! ! A22 A(9,12,13) 111.6149 estimate D2E/DX2 ! ! A23 A(9,12,14) 110.2419 estimate D2E/DX2 ! ! A24 A(9,12,15) 111.3571 estimate D2E/DX2 ! ! A25 A(13,12,14) 107.9575 estimate D2E/DX2 ! ! A26 A(13,12,15) 107.6774 estimate D2E/DX2 ! ! A27 A(14,12,15) 107.8378 estimate D2E/DX2 ! ! A28 A(5,16,17) 114.1072 estimate D2E/DX2 ! ! A29 A(16,17,18) 102.0343 estimate D2E/DX2 ! ! A30 A(7,19,20) 108.7114 estimate D2E/DX2 ! ! A31 A(6,20,19) 100.4622 estimate D2E/DX2 ! ! D1 D(2,1,5,7) -82.2886 estimate D2E/DX2 ! ! D2 D(2,1,5,16) 86.5998 estimate D2E/DX2 ! ! D3 D(3,1,5,7) 37.1134 estimate D2E/DX2 ! ! D4 D(3,1,5,16) -153.9983 estimate D2E/DX2 ! ! D5 D(4,1,5,7) 158.169 estimate D2E/DX2 ! ! D6 D(4,1,5,16) -32.9426 estimate D2E/DX2 ! ! D7 D(1,5,7,8) 173.504 estimate D2E/DX2 ! ! D8 D(1,5,7,9) -62.9806 estimate D2E/DX2 ! ! D9 D(1,5,7,19) 53.5373 estimate D2E/DX2 ! ! D10 D(16,5,7,8) 5.0039 estimate D2E/DX2 ! ! D11 D(16,5,7,9) 128.5193 estimate D2E/DX2 ! ! D12 D(16,5,7,19) -114.9628 estimate D2E/DX2 ! ! D13 D(1,5,16,17) -125.1343 estimate D2E/DX2 ! ! D14 D(7,5,16,17) 44.2015 estimate D2E/DX2 ! ! D15 D(5,7,9,10) 173.2921 estimate D2E/DX2 ! ! D16 D(5,7,9,11) 57.6578 estimate D2E/DX2 ! ! D17 D(5,7,9,12) -65.413 estimate D2E/DX2 ! ! D18 D(8,7,9,10) -63.5877 estimate D2E/DX2 ! ! D19 D(8,7,9,11) -179.222 estimate D2E/DX2 ! ! D20 D(8,7,9,12) 57.7072 estimate D2E/DX2 ! ! D21 D(19,7,9,10) 52.1582 estimate D2E/DX2 ! ! D22 D(19,7,9,11) -63.4762 estimate D2E/DX2 ! ! D23 D(19,7,9,12) 173.4531 estimate D2E/DX2 ! ! D24 D(5,7,19,20) 58.1856 estimate D2E/DX2 ! ! D25 D(8,7,19,20) -61.896 estimate D2E/DX2 ! ! D26 D(9,7,19,20) -178.3085 estimate D2E/DX2 ! ! D27 D(7,9,12,13) 61.3899 estimate D2E/DX2 ! ! D28 D(7,9,12,14) -178.6383 estimate D2E/DX2 ! ! D29 D(7,9,12,15) -58.9845 estimate D2E/DX2 ! ! D30 D(10,9,12,13) -178.6471 estimate D2E/DX2 ! ! D31 D(10,9,12,14) -58.6753 estimate D2E/DX2 ! ! D32 D(10,9,12,15) 60.9786 estimate D2E/DX2 ! ! D33 D(11,9,12,13) -61.1667 estimate D2E/DX2 ! ! D34 D(11,9,12,14) 58.8051 estimate D2E/DX2 ! ! D35 D(11,9,12,15) 178.4589 estimate D2E/DX2 ! ! D36 D(5,16,17,18) 36.4777 estimate D2E/DX2 ! ! D37 D(7,19,20,6) 111.8767 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241365 0.943543 1.871195 2 1 0 -1.079759 0.391585 2.327005 3 1 0 0.677155 0.584382 2.346385 4 1 0 -0.371630 2.003984 2.111719 5 6 0 -0.202829 0.742420 0.387835 6 1 0 -1.664120 -2.410131 -0.585543 7 6 0 0.416617 -0.455220 -0.267749 8 1 0 0.211840 -0.418542 -1.343696 9 6 0 1.929340 -0.609704 -0.031888 10 1 0 2.235391 -1.574787 -0.454335 11 1 0 2.128088 -0.659899 1.044999 12 6 0 2.740055 0.523716 -0.672652 13 1 0 2.472027 1.499407 -0.252092 14 1 0 3.811087 0.365905 -0.504076 15 1 0 2.573803 0.570853 -1.755602 16 8 0 -0.956278 1.579082 -0.337251 17 8 0 -1.919282 0.896034 -1.250947 18 1 0 -2.192535 0.118376 -0.716296 19 8 0 -0.129218 -1.695679 0.272592 20 8 0 -1.576754 -1.696894 0.073242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102418 0.000000 3 H 1.094752 1.767567 0.000000 4 H 1.095151 1.774155 1.780530 0.000000 5 C 1.497429 2.156959 2.152967 2.142852 0.000000 6 H 4.393964 4.083384 4.800508 5.331994 3.608520 7 C 2.639045 3.112711 2.825305 3.511536 1.499282 8 H 3.520823 3.974743 3.852152 4.260160 2.125555 9 C 3.278149 3.952421 2.941087 4.089117 2.559404 10 H 4.228995 4.753177 3.864472 5.117499 3.467509 11 H 2.977908 3.611017 2.312368 3.805621 2.798488 12 C 3.941608 4.858640 3.657024 4.430180 3.135766 13 H 3.489961 4.527051 3.287996 3.732102 2.852611 14 H 4.732647 5.651199 4.241979 5.198154 4.129018 15 H 4.606270 5.481636 4.519265 5.068097 3.511900 16 O 2.406708 2.919530 3.295365 2.553392 1.339193 17 O 3.544775 3.709583 4.447405 3.863975 2.378112 18 H 3.344110 3.251860 4.222830 3.856019 2.359548 19 O 3.087653 3.079093 3.185833 4.138678 2.441931 20 O 3.462341 3.112587 3.930840 4.393656 2.817249 6 7 8 9 10 6 H 0.000000 7 C 2.872653 0.000000 8 H 2.839093 1.095874 0.000000 9 C 4.057219 1.538774 2.169606 0.000000 10 H 3.990138 2.143871 2.494519 1.097048 0.000000 11 H 4.483617 2.166641 3.071827 1.096223 1.759698 12 C 5.292618 2.553552 2.780292 1.533779 2.169346 13 H 5.701174 2.836463 3.158888 2.188915 3.089914 14 H 6.139292 3.500360 3.778214 2.171577 2.500315 15 H 5.311807 2.814247 2.593731 2.186375 2.532112 16 O 4.059127 2.455210 2.523476 3.634669 4.488580 17 O 3.382100 2.872105 2.505672 4.308740 4.899067 18 H 2.586439 2.708852 2.542230 4.241270 4.747837 19 O 1.898094 1.458987 2.088010 2.347277 2.476775 20 O 0.974853 2.373090 2.615524 3.672292 3.850415 11 12 13 14 15 11 H 0.000000 12 C 2.173884 0.000000 13 H 2.542310 1.095757 0.000000 14 H 2.506869 1.095642 1.772401 0.000000 15 H 3.091404 1.096651 1.770060 1.771777 0.000000 16 O 4.054253 3.858649 3.430288 4.922133 3.935698 17 O 4.906475 4.709827 4.543717 5.803101 4.533016 18 H 4.730291 4.949409 4.886806 6.012469 4.899272 19 O 2.600939 3.748590 4.153353 4.514349 4.069037 20 O 3.968063 4.911446 5.168637 5.798040 5.070944 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.950812 0.982482 0.000000 19 O 3.432200 3.498925 2.919927 0.000000 20 O 3.359392 2.931566 2.073104 1.461199 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241365 -0.943543 1.871195 2 1 0 1.079759 -0.391585 2.327005 3 1 0 -0.677155 -0.584382 2.346385 4 1 0 0.371630 -2.003984 2.111719 5 6 0 0.202829 -0.742420 0.387835 6 1 0 1.664120 2.410131 -0.585543 7 6 0 -0.416617 0.455220 -0.267749 8 1 0 -0.211840 0.418542 -1.343696 9 6 0 -1.929340 0.609704 -0.031888 10 1 0 -2.235391 1.574787 -0.454335 11 1 0 -2.128088 0.659899 1.044999 12 6 0 -2.740055 -0.523716 -0.672652 13 1 0 -2.472027 -1.499407 -0.252092 14 1 0 -3.811087 -0.365904 -0.504076 15 1 0 -2.573803 -0.570853 -1.755602 16 8 0 0.956278 -1.579082 -0.337251 17 8 0 1.919282 -0.896034 -1.250947 18 1 0 2.192535 -0.118376 -0.716296 19 8 0 0.129218 1.695679 0.272592 20 8 0 1.576754 1.696894 0.073242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7465472 1.2684890 1.0381792 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 504.8389122297 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 = 504.8269959207 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-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) = -497.842267409 A.U. after 18 cycles NFock= 18 Conv=0.87D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 ********************************************************************** 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 -- -19.33183 -19.32937 -19.32932 -19.29824 -10.35817 Alpha occ. eigenvalues -- -10.35443 -10.30298 -10.29294 -10.28701 -1.23637 Alpha occ. eigenvalues -- -1.22193 -1.04703 -1.02889 -0.89560 -0.85169 Alpha occ. eigenvalues -- -0.79066 -0.72864 -0.67405 -0.64105 -0.61135 Alpha occ. eigenvalues -- -0.59939 -0.56349 -0.54793 -0.53869 -0.53168 Alpha occ. eigenvalues -- -0.50513 -0.49494 -0.48692 -0.47558 -0.46113 Alpha occ. eigenvalues -- -0.44887 -0.43414 -0.43301 -0.41403 -0.38554 Alpha occ. eigenvalues -- -0.35710 -0.26725 Alpha virt. eigenvalues -- 0.02559 0.03218 0.03612 0.04243 0.04960 Alpha virt. eigenvalues -- 0.05430 0.05851 0.05982 0.06931 0.07302 Alpha virt. eigenvalues -- 0.07514 0.08150 0.08203 0.10564 0.10580 Alpha virt. eigenvalues -- 0.10943 0.11525 0.11768 0.12143 0.12672 Alpha virt. eigenvalues -- 0.13034 0.13866 0.14191 0.14484 0.14869 Alpha virt. eigenvalues -- 0.15261 0.16320 0.16677 0.16948 0.17781 Alpha virt. eigenvalues -- 0.18039 0.18244 0.18304 0.19509 0.20192 Alpha virt. eigenvalues -- 0.20574 0.20900 0.21660 0.22507 0.23116 Alpha virt. eigenvalues -- 0.23562 0.24227 0.24960 0.25342 0.25766 Alpha virt. eigenvalues -- 0.26529 0.26710 0.27080 0.27690 0.28109 Alpha virt. eigenvalues -- 0.28506 0.29088 0.29658 0.30194 0.30594 Alpha virt. eigenvalues -- 0.31055 0.31783 0.32057 0.32707 0.33251 Alpha virt. eigenvalues -- 0.33545 0.33983 0.34569 0.34805 0.35126 Alpha virt. eigenvalues -- 0.35552 0.36298 0.37120 0.37373 0.38068 Alpha virt. eigenvalues -- 0.38268 0.38497 0.39026 0.39839 0.40089 Alpha virt. eigenvalues -- 0.40441 0.40686 0.41361 0.41940 0.42587 Alpha virt. eigenvalues -- 0.43171 0.43690 0.43736 0.44326 0.44776 Alpha virt. eigenvalues -- 0.45302 0.45867 0.46541 0.46908 0.47575 Alpha virt. eigenvalues -- 0.47666 0.48236 0.48518 0.49368 0.49984 Alpha virt. eigenvalues -- 0.50601 0.51188 0.51550 0.51772 0.52331 Alpha virt. eigenvalues -- 0.52877 0.53707 0.54342 0.55013 0.55404 Alpha virt. eigenvalues -- 0.56190 0.56492 0.56867 0.57442 0.58004 Alpha virt. eigenvalues -- 0.58202 0.59075 0.60157 0.60496 0.61135 Alpha virt. eigenvalues -- 0.61642 0.62724 0.64091 0.64179 0.65171 Alpha virt. eigenvalues -- 0.65498 0.66596 0.67245 0.68322 0.68957 Alpha virt. eigenvalues -- 0.69408 0.70463 0.71560 0.72208 0.72484 Alpha virt. eigenvalues -- 0.73509 0.74276 0.74794 0.75107 0.76211 Alpha virt. eigenvalues -- 0.77032 0.77447 0.78090 0.78486 0.79087 Alpha virt. eigenvalues -- 0.80158 0.80444 0.80709 0.81557 0.82167 Alpha virt. eigenvalues -- 0.82721 0.83049 0.84600 0.85846 0.85975 Alpha virt. eigenvalues -- 0.86396 0.87248 0.87393 0.88509 0.89352 Alpha virt. eigenvalues -- 0.90137 0.90664 0.91071 0.91488 0.92048 Alpha virt. eigenvalues -- 0.92655 0.93623 0.94102 0.94709 0.95129 Alpha virt. eigenvalues -- 0.95410 0.96639 0.96696 0.97348 0.98543 Alpha virt. eigenvalues -- 0.99404 1.00077 1.00692 1.01178 1.02073 Alpha virt. eigenvalues -- 1.02276 1.02743 1.03223 1.03962 1.04841 Alpha virt. eigenvalues -- 1.05421 1.06407 1.06696 1.06750 1.07499 Alpha virt. eigenvalues -- 1.08459 1.08915 1.09286 1.09808 1.11335 Alpha virt. eigenvalues -- 1.12338 1.13183 1.13540 1.13984 1.15306 Alpha virt. eigenvalues -- 1.15882 1.15999 1.16276 1.17001 1.18234 Alpha virt. eigenvalues -- 1.18795 1.19521 1.20327 1.20506 1.21244 Alpha virt. eigenvalues -- 1.21797 1.22241 1.22788 1.23284 1.24603 Alpha virt. eigenvalues -- 1.24718 1.27047 1.27696 1.28718 1.28922 Alpha virt. eigenvalues -- 1.29522 1.30027 1.30941 1.32320 1.33071 Alpha virt. eigenvalues -- 1.34124 1.35016 1.35408 1.35941 1.37060 Alpha virt. eigenvalues -- 1.38653 1.38920 1.40899 1.41129 1.41947 Alpha virt. eigenvalues -- 1.42799 1.43295 1.44048 1.44356 1.44681 Alpha virt. eigenvalues -- 1.46078 1.46675 1.48043 1.48904 1.49603 Alpha virt. eigenvalues -- 1.49995 1.51016 1.51386 1.51845 1.52704 Alpha virt. eigenvalues -- 1.53338 1.54094 1.55191 1.55599 1.55827 Alpha virt. eigenvalues -- 1.56860 1.57365 1.57768 1.58960 1.59882 Alpha virt. eigenvalues -- 1.60478 1.60774 1.61307 1.62547 1.63373 Alpha virt. eigenvalues -- 1.64382 1.65012 1.65790 1.66776 1.67452 Alpha virt. eigenvalues -- 1.67952 1.68335 1.69125 1.69503 1.71124 Alpha virt. eigenvalues -- 1.71663 1.72326 1.73063 1.73258 1.74587 Alpha virt. eigenvalues -- 1.74759 1.76835 1.77941 1.78972 1.79396 Alpha virt. eigenvalues -- 1.80244 1.80615 1.81410 1.82354 1.83969 Alpha virt. eigenvalues -- 1.84993 1.85631 1.86978 1.87684 1.88402 Alpha virt. eigenvalues -- 1.90040 1.90128 1.92059 1.93429 1.94143 Alpha virt. eigenvalues -- 1.95488 1.96413 1.96780 1.97814 1.99639 Alpha virt. eigenvalues -- 2.00851 2.02300 2.02939 2.04254 2.05186 Alpha virt. eigenvalues -- 2.05423 2.06943 2.07633 2.08710 2.09009 Alpha virt. eigenvalues -- 2.10412 2.11733 2.12794 2.13942 2.14655 Alpha virt. eigenvalues -- 2.15364 2.15537 2.16606 2.16888 2.19425 Alpha virt. eigenvalues -- 2.20329 2.21488 2.22946 2.23915 2.25425 Alpha virt. eigenvalues -- 2.26698 2.27528 2.29042 2.29539 2.31562 Alpha virt. eigenvalues -- 2.31632 2.32652 2.33792 2.35390 2.36483 Alpha virt. eigenvalues -- 2.37942 2.39177 2.39956 2.42013 2.42636 Alpha virt. eigenvalues -- 2.44532 2.46799 2.48853 2.49951 2.51066 Alpha virt. eigenvalues -- 2.51713 2.52307 2.54388 2.55218 2.57025 Alpha virt. eigenvalues -- 2.59638 2.60193 2.62678 2.63713 2.65643 Alpha virt. eigenvalues -- 2.66802 2.67892 2.69829 2.70419 2.73438 Alpha virt. eigenvalues -- 2.74338 2.77153 2.77942 2.78694 2.79459 Alpha virt. eigenvalues -- 2.82376 2.83305 2.85389 2.88320 2.89880 Alpha virt. eigenvalues -- 2.91282 2.94519 2.96091 2.98068 2.99031 Alpha virt. eigenvalues -- 2.99492 3.04614 3.06475 3.06956 3.09536 Alpha virt. eigenvalues -- 3.10617 3.13715 3.15452 3.16636 3.17838 Alpha virt. eigenvalues -- 3.20486 3.20965 3.22809 3.25054 3.26858 Alpha virt. eigenvalues -- 3.27830 3.28673 3.31181 3.31652 3.33027 Alpha virt. eigenvalues -- 3.35607 3.36647 3.38347 3.39420 3.40140 Alpha virt. eigenvalues -- 3.42143 3.43510 3.44387 3.44832 3.46870 Alpha virt. eigenvalues -- 3.47420 3.48318 3.49440 3.50608 3.52502 Alpha virt. eigenvalues -- 3.53034 3.53780 3.55997 3.57664 3.59360 Alpha virt. eigenvalues -- 3.60618 3.62332 3.63645 3.64521 3.66459 Alpha virt. eigenvalues -- 3.68550 3.69138 3.70782 3.72259 3.72902 Alpha virt. eigenvalues -- 3.73564 3.75134 3.75607 3.76335 3.77494 Alpha virt. eigenvalues -- 3.79072 3.79992 3.80214 3.81702 3.83409 Alpha virt. eigenvalues -- 3.85469 3.86831 3.88283 3.89536 3.90535 Alpha virt. eigenvalues -- 3.92289 3.92796 3.94453 3.96759 3.97416 Alpha virt. eigenvalues -- 3.98949 3.99240 4.00075 4.02194 4.03923 Alpha virt. eigenvalues -- 4.04183 4.06562 4.07367 4.08579 4.10785 Alpha virt. eigenvalues -- 4.11862 4.12732 4.15169 4.16293 4.17688 Alpha virt. eigenvalues -- 4.19443 4.19524 4.21273 4.22266 4.23914 Alpha virt. eigenvalues -- 4.26700 4.28894 4.29127 4.30402 4.30633 Alpha virt. eigenvalues -- 4.32841 4.33615 4.34730 4.37792 4.38294 Alpha virt. eigenvalues -- 4.39806 4.41053 4.42823 4.44320 4.45660 Alpha virt. eigenvalues -- 4.46420 4.47272 4.50425 4.51227 4.53360 Alpha virt. eigenvalues -- 4.55481 4.55980 4.57294 4.57932 4.61099 Alpha virt. eigenvalues -- 4.61704 4.62927 4.64730 4.65456 4.66665 Alpha virt. eigenvalues -- 4.67406 4.68974 4.69904 4.74440 4.75306 Alpha virt. eigenvalues -- 4.76476 4.77213 4.78782 4.80909 4.82569 Alpha virt. eigenvalues -- 4.84996 4.86600 4.88114 4.90467 4.91802 Alpha virt. eigenvalues -- 4.92581 4.94718 4.96865 4.97629 4.98415 Alpha virt. eigenvalues -- 4.99311 5.00696 5.03443 5.04819 5.06169 Alpha virt. eigenvalues -- 5.07147 5.08076 5.10487 5.14818 5.15122 Alpha virt. eigenvalues -- 5.16371 5.17248 5.20125 5.20571 5.23471 Alpha virt. eigenvalues -- 5.24094 5.24821 5.27494 5.28365 5.29351 Alpha virt. eigenvalues -- 5.31262 5.33294 5.36790 5.39428 5.41085 Alpha virt. eigenvalues -- 5.41993 5.44811 5.45273 5.50247 5.51725 Alpha virt. eigenvalues -- 5.54135 5.57001 5.58763 5.61654 5.66974 Alpha virt. eigenvalues -- 5.71532 5.73518 5.75769 5.78559 5.83856 Alpha virt. eigenvalues -- 5.87903 5.90274 5.91759 5.93569 5.96394 Alpha virt. eigenvalues -- 5.97037 6.00785 6.02569 6.05940 6.10581 Alpha virt. eigenvalues -- 6.18726 6.23112 6.28700 6.29809 6.33359 Alpha virt. eigenvalues -- 6.37280 6.44099 6.45829 6.48367 6.50948 Alpha virt. eigenvalues -- 6.53458 6.55539 6.56972 6.57943 6.58892 Alpha virt. eigenvalues -- 6.61049 6.64266 6.66490 6.68302 6.70436 Alpha virt. eigenvalues -- 6.72260 6.72665 6.79577 6.82014 6.84671 Alpha virt. eigenvalues -- 6.84899 6.87327 6.91017 6.92177 6.93862 Alpha virt. eigenvalues -- 6.96626 6.96879 6.99582 7.00762 7.02597 Alpha virt. eigenvalues -- 7.05200 7.08548 7.11782 7.14652 7.15712 Alpha virt. eigenvalues -- 7.21268 7.21846 7.29195 7.37607 7.39366 Alpha virt. eigenvalues -- 7.44364 7.49348 7.56901 7.63488 7.70267 Alpha virt. eigenvalues -- 7.81883 7.83722 8.01441 8.14989 8.32320 Alpha virt. eigenvalues -- 8.38026 14.44205 14.49782 15.15890 15.73543 Alpha virt. eigenvalues -- 16.83240 16.96826 17.02926 18.08753 19.56209 Beta occ. eigenvalues -- -19.33182 -19.32829 -19.32701 -19.29393 -10.35885 Beta occ. eigenvalues -- -10.34473 -10.30251 -10.29331 -10.28694 -1.23418 Beta occ. eigenvalues -- -1.21225 -1.03900 -1.02220 -0.89213 -0.84251 Beta occ. eigenvalues -- -0.78783 -0.72279 -0.66501 -0.63688 -0.60752 Beta occ. eigenvalues -- -0.59192 -0.55379 -0.54006 -0.53332 -0.52596 Beta occ. eigenvalues -- -0.50130 -0.48623 -0.48419 -0.47256 -0.46025 Beta occ. eigenvalues -- -0.43919 -0.43233 -0.42981 -0.40769 -0.38092 Beta occ. eigenvalues -- -0.34790 Beta virt. eigenvalues -- 0.00071 0.02689 0.03405 0.03818 0.04342 Beta virt. eigenvalues -- 0.05080 0.05759 0.05949 0.06424 0.07063 Beta virt. eigenvalues -- 0.07470 0.07904 0.08402 0.09434 0.10679 Beta virt. eigenvalues -- 0.10826 0.11144 0.11746 0.11909 0.12208 Beta virt. eigenvalues -- 0.12788 0.13161 0.14007 0.14296 0.14619 Beta virt. eigenvalues -- 0.14981 0.15371 0.16449 0.16787 0.17185 Beta virt. eigenvalues -- 0.17945 0.18138 0.18391 0.18410 0.19778 Beta virt. eigenvalues -- 0.20333 0.20724 0.21121 0.21891 0.22790 Beta virt. eigenvalues -- 0.23308 0.23653 0.24393 0.25506 0.25533 Beta virt. eigenvalues -- 0.25850 0.26737 0.27057 0.27332 0.27882 Beta virt. eigenvalues -- 0.28220 0.28924 0.29382 0.29799 0.30300 Beta virt. eigenvalues -- 0.30740 0.31249 0.31942 0.32261 0.32781 Beta virt. eigenvalues -- 0.33348 0.33627 0.34108 0.34759 0.34923 Beta virt. eigenvalues -- 0.35540 0.35624 0.36469 0.37287 0.37526 Beta virt. eigenvalues -- 0.38173 0.38486 0.38723 0.39138 0.39928 Beta virt. eigenvalues -- 0.40390 0.40647 0.40918 0.41456 0.42333 Beta virt. eigenvalues -- 0.42662 0.43262 0.43775 0.43941 0.44507 Beta virt. eigenvalues -- 0.44946 0.45469 0.45955 0.46708 0.47297 Beta virt. eigenvalues -- 0.47642 0.47805 0.48435 0.48640 0.49563 Beta virt. eigenvalues -- 0.50165 0.50712 0.51371 0.51721 0.51824 Beta virt. eigenvalues -- 0.52382 0.53059 0.53817 0.54392 0.55237 Beta virt. eigenvalues -- 0.55504 0.56339 0.56639 0.57234 0.57610 Beta virt. eigenvalues -- 0.58169 0.58303 0.59166 0.60197 0.60695 Beta virt. eigenvalues -- 0.61264 0.61704 0.62841 0.64178 0.64396 Beta virt. eigenvalues -- 0.65268 0.65562 0.66710 0.67339 0.68462 Beta virt. eigenvalues -- 0.69081 0.69532 0.70660 0.71706 0.72295 Beta virt. eigenvalues -- 0.72569 0.73590 0.74351 0.74916 0.75225 Beta virt. eigenvalues -- 0.76400 0.77085 0.77526 0.78175 0.78574 Beta virt. eigenvalues -- 0.79233 0.80277 0.80599 0.80813 0.81641 Beta virt. eigenvalues -- 0.82255 0.82823 0.83097 0.84685 0.85946 Beta virt. eigenvalues -- 0.86069 0.86464 0.87377 0.87436 0.88610 Beta virt. eigenvalues -- 0.89481 0.90229 0.90741 0.91199 0.91574 Beta virt. eigenvalues -- 0.92137 0.92749 0.93768 0.94166 0.94765 Beta virt. eigenvalues -- 0.95260 0.95447 0.96747 0.96800 0.97508 Beta virt. eigenvalues -- 0.98775 0.99424 1.00142 1.00872 1.01219 Beta virt. eigenvalues -- 1.02159 1.02383 1.02876 1.03285 1.04000 Beta virt. eigenvalues -- 1.04947 1.05536 1.06505 1.06699 1.06949 Beta virt. eigenvalues -- 1.07528 1.08519 1.09005 1.09355 1.09920 Beta virt. eigenvalues -- 1.11438 1.12481 1.13251 1.13616 1.14070 Beta virt. eigenvalues -- 1.15387 1.15986 1.16058 1.16353 1.17118 Beta virt. eigenvalues -- 1.18357 1.18853 1.19607 1.20401 1.20639 Beta virt. eigenvalues -- 1.21336 1.21890 1.22298 1.22961 1.23336 Beta virt. eigenvalues -- 1.24639 1.24803 1.27124 1.27800 1.28825 Beta virt. eigenvalues -- 1.28980 1.29619 1.30053 1.31096 1.32538 Beta virt. eigenvalues -- 1.33116 1.34291 1.35039 1.35485 1.36033 Beta virt. eigenvalues -- 1.37174 1.38675 1.39017 1.40987 1.41357 Beta virt. eigenvalues -- 1.42025 1.42988 1.43464 1.44155 1.44512 Beta virt. eigenvalues -- 1.44875 1.46140 1.46762 1.48206 1.48997 Beta virt. eigenvalues -- 1.49681 1.50134 1.51203 1.51554 1.51895 Beta virt. eigenvalues -- 1.52815 1.53567 1.54266 1.55318 1.55688 Beta virt. eigenvalues -- 1.55980 1.56954 1.57493 1.57987 1.59017 Beta virt. eigenvalues -- 1.59922 1.60628 1.60858 1.61399 1.62837 Beta virt. eigenvalues -- 1.63439 1.64573 1.65143 1.65974 1.66871 Beta virt. eigenvalues -- 1.67601 1.68109 1.68624 1.69302 1.69709 Beta virt. eigenvalues -- 1.71336 1.71910 1.72464 1.73202 1.73477 Beta virt. eigenvalues -- 1.74667 1.74974 1.77052 1.78062 1.79108 Beta virt. eigenvalues -- 1.79562 1.80321 1.80829 1.81589 1.82491 Beta virt. eigenvalues -- 1.84161 1.85229 1.85690 1.87062 1.87889 Beta virt. eigenvalues -- 1.88517 1.90234 1.90525 1.92220 1.93586 Beta virt. eigenvalues -- 1.94413 1.95563 1.96558 1.96864 1.97997 Beta virt. eigenvalues -- 1.99785 2.01054 2.02660 2.03092 2.04299 Beta virt. eigenvalues -- 2.05271 2.05551 2.07086 2.07799 2.08805 Beta virt. eigenvalues -- 2.09081 2.10635 2.11869 2.12909 2.14018 Beta virt. eigenvalues -- 2.14750 2.15616 2.15723 2.16761 2.17118 Beta virt. eigenvalues -- 2.19665 2.20550 2.21790 2.23093 2.24141 Beta virt. eigenvalues -- 2.25671 2.26935 2.27758 2.29104 2.29617 Beta virt. eigenvalues -- 2.31667 2.31867 2.32832 2.34171 2.35650 Beta virt. eigenvalues -- 2.36604 2.38054 2.39340 2.40141 2.42172 Beta virt. eigenvalues -- 2.42809 2.44732 2.47090 2.49087 2.50244 Beta virt. eigenvalues -- 2.51284 2.51968 2.52459 2.54510 2.55365 Beta virt. eigenvalues -- 2.57265 2.59963 2.60371 2.62829 2.63916 Beta virt. eigenvalues -- 2.65847 2.67127 2.68309 2.69998 2.70627 Beta virt. eigenvalues -- 2.73705 2.74506 2.77413 2.78131 2.78889 Beta virt. eigenvalues -- 2.79665 2.82719 2.83487 2.85524 2.88510 Beta virt. eigenvalues -- 2.89999 2.91633 2.94873 2.96410 2.98369 Beta virt. eigenvalues -- 2.99418 2.99991 3.05008 3.06735 3.07352 Beta virt. eigenvalues -- 3.09768 3.10767 3.13950 3.15835 3.16976 Beta virt. eigenvalues -- 3.18068 3.20764 3.21209 3.23211 3.25500 Beta virt. eigenvalues -- 3.27289 3.28241 3.29122 3.32011 3.32697 Beta virt. eigenvalues -- 3.33384 3.35806 3.37065 3.38707 3.39795 Beta virt. eigenvalues -- 3.40918 3.42432 3.43704 3.44512 3.45106 Beta virt. eigenvalues -- 3.47262 3.47723 3.48815 3.49919 3.51052 Beta virt. eigenvalues -- 3.52809 3.53368 3.54189 3.56437 3.57804 Beta virt. eigenvalues -- 3.59723 3.61341 3.62688 3.64235 3.64817 Beta virt. eigenvalues -- 3.66781 3.68998 3.69409 3.71417 3.72499 Beta virt. eigenvalues -- 3.73041 3.74024 3.75763 3.75880 3.76487 Beta virt. eigenvalues -- 3.77819 3.79828 3.80376 3.81034 3.82392 Beta virt. eigenvalues -- 3.83841 3.85951 3.87390 3.88870 3.90004 Beta virt. eigenvalues -- 3.90835 3.92910 3.93170 3.94809 3.96963 Beta virt. eigenvalues -- 3.97788 3.99138 3.99477 4.00235 4.02550 Beta virt. eigenvalues -- 4.04033 4.04337 4.06812 4.07770 4.08834 Beta virt. eigenvalues -- 4.11204 4.12409 4.12976 4.15597 4.16601 Beta virt. eigenvalues -- 4.18052 4.19927 4.20088 4.21758 4.22929 Beta virt. eigenvalues -- 4.24377 4.26906 4.29131 4.29274 4.30709 Beta virt. eigenvalues -- 4.31202 4.33175 4.33876 4.35001 4.38065 Beta virt. eigenvalues -- 4.38630 4.40020 4.41325 4.43309 4.44436 Beta virt. eigenvalues -- 4.45889 4.46932 4.47525 4.50790 4.51559 Beta virt. eigenvalues -- 4.53559 4.55794 4.56333 4.57400 4.58074 Beta virt. eigenvalues -- 4.61320 4.62114 4.63182 4.65154 4.65617 Beta virt. eigenvalues -- 4.66891 4.67694 4.69176 4.70202 4.74774 Beta virt. eigenvalues -- 4.75545 4.76607 4.77342 4.79044 4.81236 Beta virt. eigenvalues -- 4.82915 4.85329 4.86760 4.88290 4.90696 Beta virt. eigenvalues -- 4.91979 4.92720 4.94841 4.97023 4.97836 Beta virt. eigenvalues -- 4.98614 4.99496 5.00842 5.03558 5.04962 Beta virt. eigenvalues -- 5.06395 5.07362 5.08232 5.10747 5.14896 Beta virt. eigenvalues -- 5.15274 5.16620 5.17621 5.20307 5.20747 Beta virt. eigenvalues -- 5.23756 5.24379 5.25044 5.27716 5.28567 Beta virt. eigenvalues -- 5.29583 5.31405 5.33408 5.36899 5.39542 Beta virt. eigenvalues -- 5.41209 5.42100 5.44988 5.45528 5.50443 Beta virt. eigenvalues -- 5.51906 5.54524 5.57121 5.59049 5.61799 Beta virt. eigenvalues -- 5.67263 5.71635 5.73734 5.75933 5.78794 Beta virt. eigenvalues -- 5.83994 5.88065 5.90434 5.91964 5.93692 Beta virt. eigenvalues -- 5.96483 5.97320 6.00874 6.02769 6.06199 Beta virt. eigenvalues -- 6.10964 6.18839 6.23301 6.28812 6.30350 Beta virt. eigenvalues -- 6.33442 6.37837 6.44215 6.45913 6.48590 Beta virt. eigenvalues -- 6.51243 6.53757 6.55773 6.57067 6.58043 Beta virt. eigenvalues -- 6.59323 6.61421 6.64508 6.66721 6.68522 Beta virt. eigenvalues -- 6.70731 6.72475 6.73062 6.79772 6.82482 Beta virt. eigenvalues -- 6.84856 6.85479 6.87441 6.91912 6.92414 Beta virt. eigenvalues -- 6.94164 6.97001 6.97350 7.00003 7.01176 Beta virt. eigenvalues -- 7.02989 7.05519 7.09050 7.12272 7.14923 Beta virt. eigenvalues -- 7.16310 7.21813 7.22241 7.29491 7.38054 Beta virt. eigenvalues -- 7.40080 7.44773 7.50000 7.57335 7.63801 Beta virt. eigenvalues -- 7.70448 7.82107 7.84073 8.02206 8.15075 Beta virt. eigenvalues -- 8.32578 8.38475 14.44904 14.49913 15.16280 Beta virt. eigenvalues -- 15.73711 16.84235 16.96941 17.02990 18.08798 Beta virt. eigenvalues -- 19.56508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.149188 0.418101 0.327231 0.461742 -0.188458 0.002762 2 H 0.418101 0.386501 -0.008124 0.000598 -0.062103 0.001651 3 H 0.327231 -0.008124 0.398881 -0.015891 0.024900 0.000179 4 H 0.461742 0.000598 -0.015891 0.388379 -0.080274 -0.000177 5 C -0.188458 -0.062103 0.024900 -0.080274 6.876321 0.002806 6 H 0.002762 0.001651 0.000179 -0.000177 0.002806 0.638134 7 C -0.174621 -0.011403 -0.037774 -0.035471 -0.356119 0.006628 8 H 0.001668 0.000596 0.001788 -0.003244 -0.111851 0.024283 9 C -0.052561 -0.006323 -0.001940 0.004921 0.030819 -0.012960 10 H -0.008632 -0.000023 -0.003144 0.000296 0.003625 -0.001014 11 H -0.004699 -0.005137 0.007519 -0.001339 -0.058669 -0.001287 12 C 0.022214 0.001240 0.002940 -0.000481 -0.061512 -0.001140 13 H -0.007401 0.000054 -0.000550 -0.000966 -0.003279 0.000152 14 H 0.001188 0.000050 -0.000201 0.000032 0.009419 -0.000041 15 H 0.002660 0.000089 0.000881 0.000022 0.008305 -0.000285 16 O 0.062045 0.010520 -0.007998 0.010763 -0.578443 -0.001779 17 O -0.017600 -0.000693 0.002383 -0.003432 -0.069208 0.001138 18 H -0.005028 -0.005082 0.001400 -0.000159 0.001973 -0.008486 19 O 0.054354 -0.001920 0.021227 0.005142 -0.009903 0.027372 20 O -0.026731 -0.007036 -0.002720 -0.001248 0.013701 0.182664 7 8 9 10 11 12 1 C -0.174621 0.001668 -0.052561 -0.008632 -0.004699 0.022214 2 H -0.011403 0.000596 -0.006323 -0.000023 -0.005137 0.001240 3 H -0.037774 0.001788 -0.001940 -0.003144 0.007519 0.002940 4 H -0.035471 -0.003244 0.004921 0.000296 -0.001339 -0.000481 5 C -0.356119 -0.111851 0.030819 0.003625 -0.058669 -0.061512 6 H 0.006628 0.024283 -0.012960 -0.001014 -0.001287 -0.001140 7 C 5.765976 0.446745 -0.228516 -0.081801 -0.053819 0.045207 8 H 0.446745 0.715752 -0.249987 -0.035135 0.003077 0.008802 9 C -0.228516 -0.249987 6.039291 0.526002 0.419276 -0.002454 10 H -0.081801 -0.035135 0.526002 0.497107 -0.064373 -0.065565 11 H -0.053819 0.003077 0.419276 -0.064373 0.552950 -0.008383 12 C 0.045207 0.008802 -0.002454 -0.065565 -0.008383 5.852434 13 H 0.024582 0.006355 0.010605 0.007342 -0.017390 0.320714 14 H -0.015841 -0.001085 -0.024396 -0.003915 -0.001572 0.426897 15 H -0.023843 -0.009713 0.008106 -0.014364 0.007494 0.412218 16 O 0.105586 0.037161 -0.010000 -0.000420 0.004035 0.015056 17 O 0.019294 -0.026335 0.013836 0.002442 -0.000848 -0.002644 18 H -0.007584 -0.038530 0.012276 0.000272 0.001002 0.000243 19 O -0.181763 -0.056507 0.048034 -0.016389 0.040239 0.002821 20 O -0.083586 -0.009380 0.011650 0.001824 -0.004439 -0.001086 13 14 15 16 17 18 1 C -0.007401 0.001188 0.002660 0.062045 -0.017600 -0.005028 2 H 0.000054 0.000050 0.000089 0.010520 -0.000693 -0.005082 3 H -0.000550 -0.000201 0.000881 -0.007998 0.002383 0.001400 4 H -0.000966 0.000032 0.000022 0.010763 -0.003432 -0.000159 5 C -0.003279 0.009419 0.008305 -0.578443 -0.069208 0.001973 6 H 0.000152 -0.000041 -0.000285 -0.001779 0.001138 -0.008486 7 C 0.024582 -0.015841 -0.023843 0.105586 0.019294 -0.007584 8 H 0.006355 -0.001085 -0.009713 0.037161 -0.026335 -0.038530 9 C 0.010605 -0.024396 0.008106 -0.010000 0.013836 0.012276 10 H 0.007342 -0.003915 -0.014364 -0.000420 0.002442 0.000272 11 H -0.017390 -0.001572 0.007494 0.004035 -0.000848 0.001002 12 C 0.320714 0.426897 0.412218 0.015056 -0.002644 0.000243 13 H 0.353617 -0.012129 -0.004831 0.005595 -0.000493 -0.000194 14 H -0.012129 0.380761 0.004180 -0.000283 -0.000007 0.000087 15 H -0.004831 0.004180 0.373209 -0.001657 -0.000531 0.000229 16 O 0.005595 -0.000283 -0.001657 9.089954 -0.212401 0.060421 17 O -0.000493 -0.000007 -0.000531 -0.212401 8.567563 0.160566 18 H -0.000194 0.000087 0.000229 0.060421 0.160566 0.513125 19 O -0.002240 0.000654 0.003335 0.009993 -0.005318 -0.001518 20 O 0.000077 0.000143 -0.000242 -0.014428 -0.001313 0.001968 19 20 1 C 0.054354 -0.026731 2 H -0.001920 -0.007036 3 H 0.021227 -0.002720 4 H 0.005142 -0.001248 5 C -0.009903 0.013701 6 H 0.027372 0.182664 7 C -0.181763 -0.083586 8 H -0.056507 -0.009380 9 C 0.048034 0.011650 10 H -0.016389 0.001824 11 H 0.040239 -0.004439 12 C 0.002821 -0.001086 13 H -0.002240 0.000077 14 H 0.000654 0.000143 15 H 0.003335 -0.000242 16 O 0.009993 -0.014428 17 O -0.005318 -0.001313 18 H -0.001518 0.001968 19 O 8.737451 -0.152604 20 O -0.152604 8.355260 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.010956 0.022130 0.001648 0.005830 -0.086865 -0.000478 2 H 0.022130 0.044998 -0.000438 -0.007115 -0.019881 -0.000245 3 H 0.001648 -0.000438 -0.003114 0.001724 -0.004976 -0.000037 4 H 0.005830 -0.007115 0.001724 0.013103 0.003456 0.000040 5 C -0.086865 -0.019881 -0.004976 0.003456 0.938603 0.001607 6 H -0.000478 -0.000245 -0.000037 0.000040 0.001607 0.000810 7 C 0.007218 -0.006293 0.002756 0.003097 -0.003226 0.000526 8 H -0.000484 -0.000677 -0.000416 0.000787 -0.049298 0.000957 9 C -0.003554 0.000677 0.000422 -0.000337 0.040570 -0.000293 10 H 0.000367 -0.000001 0.000290 0.000027 0.000148 -0.000037 11 H 0.001619 -0.000271 -0.000129 0.000286 -0.018132 0.000061 12 C 0.001136 0.000450 -0.000210 -0.000124 -0.001236 -0.000080 13 H 0.000946 0.000007 0.000082 0.000038 -0.000695 0.000009 14 H -0.001325 0.000056 -0.000134 -0.000120 0.007146 -0.000024 15 H -0.000523 0.000012 -0.000007 -0.000044 0.002097 -0.000015 16 O 0.009931 0.002377 -0.000033 -0.002107 -0.025959 0.000416 17 O 0.007756 0.002541 -0.000150 -0.000625 -0.014076 -0.000403 18 H -0.000314 0.000145 -0.000210 -0.000317 0.004602 0.000014 19 O 0.005433 0.001146 0.000198 -0.000334 -0.010427 0.001088 20 O 0.000976 0.000926 0.000058 -0.000074 -0.004811 -0.002489 7 8 9 10 11 12 1 C 0.007218 -0.000484 -0.003554 0.000367 0.001619 0.001136 2 H -0.006293 -0.000677 0.000677 -0.000001 -0.000271 0.000450 3 H 0.002756 -0.000416 0.000422 0.000290 -0.000129 -0.000210 4 H 0.003097 0.000787 -0.000337 0.000027 0.000286 -0.000124 5 C -0.003226 -0.049298 0.040570 0.000148 -0.018132 -0.001236 6 H 0.000526 0.000957 -0.000293 -0.000037 0.000061 -0.000080 7 C 0.004679 0.050141 -0.053185 -0.004956 0.013063 -0.002515 8 H 0.050141 0.009721 -0.014066 -0.001722 -0.001108 0.000759 9 C -0.053185 -0.014066 0.059111 0.005039 -0.000427 0.001867 10 H -0.004956 -0.001722 0.005039 0.002364 -0.000782 0.000228 11 H 0.013063 -0.001108 -0.000427 -0.000782 -0.001016 0.002193 12 C -0.002515 0.000759 0.001867 0.000228 0.002193 0.005996 13 H 0.002332 0.000842 -0.002082 -0.000168 -0.000049 -0.000209 14 H -0.005817 -0.000953 0.001522 0.001162 -0.000820 -0.002663 15 H 0.000186 0.000884 -0.000138 0.000278 0.000474 0.000918 16 O -0.000821 0.011677 -0.004770 -0.000239 0.000270 -0.000638 17 O -0.024419 -0.014905 0.005673 0.000263 -0.000055 0.000870 18 H 0.000527 -0.000435 0.000719 0.000115 -0.000021 0.000068 19 O -0.017909 -0.003390 -0.001778 0.000255 -0.000973 0.000838 20 O -0.001315 -0.002458 0.001350 -0.000116 -0.000056 0.000058 13 14 15 16 17 18 1 C 0.000946 -0.001325 -0.000523 0.009931 0.007756 -0.000314 2 H 0.000007 0.000056 0.000012 0.002377 0.002541 0.000145 3 H 0.000082 -0.000134 -0.000007 -0.000033 -0.000150 -0.000210 4 H 0.000038 -0.000120 -0.000044 -0.002107 -0.000625 -0.000317 5 C -0.000695 0.007146 0.002097 -0.025959 -0.014076 0.004602 6 H 0.000009 -0.000024 -0.000015 0.000416 -0.000403 0.000014 7 C 0.002332 -0.005817 0.000186 -0.000821 -0.024419 0.000527 8 H 0.000842 -0.000953 0.000884 0.011677 -0.014905 -0.000435 9 C -0.002082 0.001522 -0.000138 -0.004770 0.005673 0.000719 10 H -0.000168 0.001162 0.000278 -0.000239 0.000263 0.000115 11 H -0.000049 -0.000820 0.000474 0.000270 -0.000055 -0.000021 12 C -0.000209 -0.002663 0.000918 -0.000638 0.000870 0.000068 13 H 0.001100 -0.001196 0.000842 -0.000889 -0.000129 -0.000031 14 H -0.001196 0.006807 -0.001588 -0.000220 0.000224 0.000059 15 H 0.000842 -0.001588 -0.002161 -0.000037 0.000298 -0.000001 16 O -0.000889 -0.000220 -0.000037 0.149320 -0.083920 -0.008715 17 O -0.000129 0.000224 0.000298 -0.083920 0.263617 0.011733 18 H -0.000031 0.000059 -0.000001 -0.008715 0.011733 -0.008097 19 O 0.000105 0.000094 -0.000006 0.000045 0.003629 -0.001000 20 O -0.000006 0.000039 0.000054 -0.001700 0.001274 0.000002 19 20 1 C 0.005433 0.000976 2 H 0.001146 0.000926 3 H 0.000198 0.000058 4 H -0.000334 -0.000074 5 C -0.010427 -0.004811 6 H 0.001088 -0.002489 7 C -0.017909 -0.001315 8 H -0.003390 -0.002458 9 C -0.001778 0.001350 10 H 0.000255 -0.000116 11 H -0.000973 -0.000056 12 C 0.000838 0.000058 13 H 0.000105 -0.000006 14 H 0.000094 0.000039 15 H -0.000006 0.000054 16 O 0.000045 -0.001700 17 O 0.003629 0.001274 18 H -0.001000 0.000002 19 O 0.051520 0.000275 20 O 0.000275 0.006337 Mulliken charges and spin densities: 1 2 1 C -1.017421 -0.039511 2 H 0.288443 0.040543 3 H 0.289012 -0.002676 4 H 0.270786 0.017192 5 C 0.607950 0.758647 6 H 0.139400 0.001425 7 C 0.878124 -0.035929 8 H 0.295539 -0.014146 9 C -0.535679 0.036320 10 H 0.255864 0.002515 11 H 0.186364 -0.005871 12 C -0.967520 0.007706 13 H 0.320378 0.000848 14 H 0.236059 0.002250 15 H 0.234739 0.001522 16 O -0.583721 0.043989 17 O -0.426400 0.159196 18 H 0.313018 -0.001155 19 O -0.522461 0.028809 20 O -0.262474 -0.001675 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.169180 0.015549 5 C 0.607950 0.758647 7 C 1.173663 -0.050076 9 C -0.093451 0.032963 12 C -0.176344 0.012326 16 O -0.583721 0.043989 17 O -0.113382 0.158042 19 O -0.522461 0.028809 20 O -0.123074 -0.000249 Electronic spatial extent (au): = 1322.1440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4894 Y= 2.0047 Z= 0.3908 Tot= 2.5278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7918 YY= -56.2199 ZZ= -54.6074 XY= 5.5080 XZ= 0.7336 YZ= -7.1362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7479 YY= -1.6802 ZZ= -0.0677 XY= 5.5080 XZ= 0.7336 YZ= -7.1362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1620 YYY= 18.7726 ZZZ= 0.0306 XYY= 9.5547 XXY= 15.2420 XXZ= -0.9016 XZZ= 2.2298 YZZ= 4.0747 YYZ= -6.6748 XYZ= -9.4046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -815.8751 YYYY= -453.6253 ZZZZ= -342.0205 XXXY= 21.2654 XXXZ= -11.7464 YYYX= 35.5637 YYYZ= -24.2875 ZZZX= -2.5924 ZZZY= -1.3347 XXYY= -215.3024 XXZZ= -201.5339 YYZZ= -134.4387 XXYZ= -16.0055 YYXZ= -11.2880 ZZXY= 6.8730 N-N= 5.048269959207D+02 E-N=-2.176678593478D+03 KE= 4.947195264755D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01036 -11.65050 -4.15719 -3.88619 2 H(1) 0.02381 106.44864 37.98352 35.50744 3 H(1) 0.00208 9.28528 3.31322 3.09724 4 H(1) 0.00752 33.62273 11.99743 11.21534 5 C(13) 0.04354 48.94825 17.46595 16.32738 6 H(1) 0.00001 0.04109 0.01466 0.01371 7 C(13) -0.02286 -25.69948 -9.17021 -8.57242 8 H(1) 0.00025 1.11970 0.39954 0.37349 9 C(13) 0.01936 21.76753 7.76720 7.26087 10 H(1) 0.00141 6.31071 2.25182 2.10502 11 H(1) -0.00047 -2.07953 -0.74203 -0.69366 12 C(13) 0.00487 5.47586 1.95392 1.82655 13 H(1) 0.00016 0.69786 0.24901 0.23278 14 H(1) -0.00003 -0.11955 -0.04266 -0.03988 15 H(1) 0.00003 0.15492 0.05528 0.05168 16 O(17) 0.18081 -109.60757 -39.11070 -36.56115 17 O(17) 0.09645 -58.46703 -20.86249 -19.50250 18 H(1) -0.00106 -4.71709 -1.68318 -1.57345 19 O(17) 0.03417 -20.71186 -7.39051 -6.90873 20 O(17) 0.00551 -3.33784 -1.19102 -1.11338 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.011100 -0.009964 0.021064 2 Atom -0.002791 -0.007324 0.010115 3 Atom -0.004683 -0.007380 0.012063 4 Atom -0.007445 -0.000169 0.007614 5 Atom 0.398075 0.044799 -0.442874 6 Atom -0.001188 0.003655 -0.002467 7 Atom -0.008642 0.017405 -0.008764 8 Atom -0.005480 0.001593 0.003888 9 Atom 0.028678 -0.009423 -0.019255 10 Atom 0.000975 0.002194 -0.003169 11 Atom 0.003901 -0.001787 -0.002114 12 Atom 0.006751 -0.003875 -0.002876 13 Atom 0.010546 -0.004166 -0.006380 14 Atom 0.003827 -0.001747 -0.002079 15 Atom 0.002429 -0.003069 0.000639 16 Atom -0.328095 -0.309509 0.637604 17 Atom 0.520074 -0.374081 -0.145994 18 Atom 0.002841 0.001872 -0.004713 19 Atom -0.070703 0.154906 -0.084203 20 Atom -0.005060 0.010034 -0.004973 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006285 0.010147 0.006407 2 Atom 0.003014 0.005638 0.001762 3 Atom -0.000258 -0.008384 0.002938 4 Atom -0.002052 0.002204 -0.012319 5 Atom 0.685109 0.195164 0.143328 6 Atom 0.002219 -0.001472 -0.001647 7 Atom -0.009351 -0.000398 -0.000064 8 Atom -0.003558 0.003872 -0.012547 9 Atom -0.020566 -0.005767 0.002113 10 Atom -0.003815 0.001010 -0.002704 11 Atom -0.006343 -0.003780 0.002099 12 Atom -0.003386 0.006066 -0.003130 13 Atom 0.003207 0.004089 0.000283 14 Atom -0.000536 0.001108 -0.000198 15 Atom -0.000776 0.004331 -0.000297 16 Atom -0.198087 0.428019 -0.019326 17 Atom 0.146078 -0.495997 -0.006858 18 Atom 0.018765 -0.008882 0.019451 19 Atom -0.003443 0.003388 0.029948 20 Atom 0.003131 -0.003382 -0.000814 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0172 -2.308 -0.824 -0.770 0.7973 -0.5931 -0.1121 1 C(13) Bbb -0.0086 -1.149 -0.410 -0.383 0.5275 0.7749 -0.3482 Bcc 0.0258 3.458 1.234 1.153 0.2934 0.2185 0.9307 Baa -0.0089 -4.743 -1.692 -1.582 -0.4895 0.8696 0.0646 2 H(1) Bbb -0.0037 -1.982 -0.707 -0.661 0.7924 0.4745 -0.3835 Bcc 0.0126 6.725 2.400 2.243 0.3641 0.1365 0.9213 Baa -0.0088 -4.721 -1.684 -1.575 0.7009 -0.6116 0.3669 3 H(1) Bbb -0.0070 -3.752 -1.339 -1.252 0.6061 0.7819 0.1458 Bcc 0.0159 8.473 3.023 2.826 -0.3761 0.1202 0.9187 Baa -0.0093 -4.951 -1.767 -1.652 0.2301 0.8004 0.5536 4 H(1) Bbb -0.0077 -4.123 -1.471 -1.375 0.9656 -0.1168 -0.2325 Bcc 0.0170 9.074 3.238 3.027 0.1214 -0.5880 0.7997 Baa -0.4914 -65.944 -23.530 -21.997 -0.5496 0.5294 0.6463 5 C(13) Bbb -0.4790 -64.276 -22.935 -21.440 0.3004 -0.5966 0.7442 Bcc 0.9704 130.220 46.466 43.437 0.7796 0.6031 0.1688 Baa -0.0034 -1.834 -0.655 -0.612 0.5236 0.0339 0.8513 6 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 0.7644 -0.4598 -0.4519 Bcc 0.0051 2.716 0.969 0.906 0.3761 0.8874 -0.2667 Baa -0.0117 -1.571 -0.560 -0.524 0.9434 0.3033 0.1342 7 C(13) Bbb -0.0087 -1.169 -0.417 -0.390 -0.1271 -0.0431 0.9910 Bcc 0.0204 2.739 0.978 0.914 -0.3064 0.9519 0.0021 Baa -0.0099 -5.260 -1.877 -1.755 0.0054 0.7393 0.6733 8 H(1) Bbb -0.0067 -3.592 -1.282 -1.198 0.9728 0.1522 -0.1749 Bcc 0.0166 8.853 3.159 2.953 0.2318 -0.6559 0.7184 Baa -0.0200 -2.683 -0.957 -0.895 0.1851 0.1665 0.9685 9 C(13) Bbb -0.0183 -2.458 -0.877 -0.820 0.3672 0.9024 -0.2253 Bcc 0.0383 5.141 1.835 1.715 0.9115 -0.3974 -0.1059 Baa -0.0044 -2.337 -0.834 -0.780 0.1562 0.4518 0.8783 10 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.7862 0.4815 -0.3874 Bcc 0.0062 3.329 1.188 1.110 -0.5979 0.7510 -0.2800 Baa -0.0059 -3.164 -1.129 -1.055 0.5698 0.8134 0.1170 11 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 0.2222 -0.2896 0.9310 Bcc 0.0096 5.121 1.827 1.708 0.7911 -0.5045 -0.3458 Baa -0.0068 -0.916 -0.327 -0.306 -0.1986 0.5966 0.7776 12 C(13) Bbb -0.0042 -0.560 -0.200 -0.187 0.4834 0.7498 -0.4518 Bcc 0.0110 1.476 0.527 0.492 0.8526 -0.2861 0.4373 Baa -0.0074 -3.942 -1.407 -1.315 -0.2467 0.1615 0.9555 13 H(1) Bbb -0.0047 -2.518 -0.898 -0.840 -0.1492 0.9679 -0.2021 Bcc 0.0121 6.460 2.305 2.155 0.9575 0.1924 0.2147 Baa -0.0023 -1.227 -0.438 -0.409 -0.1581 0.1942 0.9681 14 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.1279 0.9762 -0.1750 Bcc 0.0041 2.178 0.777 0.727 0.9791 -0.0961 0.1792 Baa -0.0033 -1.761 -0.628 -0.587 0.3919 0.8436 -0.3672 15 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 -0.4973 0.5300 0.6869 Bcc 0.0060 3.215 1.147 1.072 0.7741 -0.0865 0.6272 Baa -0.6015 43.527 15.531 14.519 0.8051 0.5282 -0.2698 16 O(17) Bbb -0.2056 14.878 5.309 4.963 -0.4684 0.8453 0.2571 Bcc 0.8071 -58.405 -20.840 -19.482 0.3639 -0.0806 0.9279 Baa -0.4629 33.494 11.951 11.172 0.4197 -0.6407 0.6430 17 O(17) Bbb -0.3365 24.349 8.689 8.122 0.2240 0.7596 0.6106 Bcc 0.7994 -57.843 -20.640 -19.294 0.8796 0.1122 -0.4623 Baa -0.0319 -17.012 -6.070 -5.675 -0.4923 0.6236 -0.6073 18 H(1) Bbb 0.0080 4.246 1.515 1.416 -0.6881 0.1485 0.7103 Bcc 0.0239 12.766 4.555 4.258 0.5331 0.7675 0.3559 Baa -0.0887 6.418 2.290 2.141 -0.2062 -0.1223 0.9708 19 O(17) Bbb -0.0699 5.061 1.806 1.688 0.9784 -0.0125 0.2063 Bcc 0.1586 -11.479 -4.096 -3.829 -0.0131 0.9924 0.1222 Baa -0.0086 0.619 0.221 0.207 0.7345 -0.0943 0.6720 20 O(17) Bbb -0.0022 0.162 0.058 0.054 -0.6445 0.2130 0.7344 Bcc 0.0108 -0.781 -0.279 -0.261 0.2124 0.9725 -0.0957 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061620 -0.000470748 -0.000492744 2 1 0.003001395 0.001710310 -0.002546467 3 1 -0.002813644 0.001035730 -0.002255028 4 1 0.000648498 -0.003730565 -0.001392742 5 6 -0.002994518 0.000437441 -0.002275559 6 1 0.001557440 0.008982110 0.007787647 7 6 -0.000703161 -0.004761276 0.003505965 8 1 0.000332789 0.000454586 0.002807655 9 6 -0.001027752 0.001103992 -0.000917389 10 1 -0.001345757 0.003637388 0.001390336 11 1 -0.001012932 0.000486716 -0.003439672 12 6 -0.000516304 -0.000765934 0.000408267 13 1 0.000282073 -0.003549675 -0.001055810 14 1 -0.004228474 0.000483264 -0.000505647 15 1 0.000126720 -0.000512980 0.004063603 16 8 0.006214438 -0.002000164 0.006103502 17 8 -0.004365414 -0.010620099 0.004613153 18 1 0.004165744 0.008926105 -0.005594483 19 8 -0.013478649 0.007163310 -0.004953893 20 8 0.016219129 -0.008009511 -0.005250694 ------------------------------------------------------------------- Cartesian Forces: Max 0.016219129 RMS 0.004668651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017956565 RMS 0.003636279 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00253 0.00319 0.00485 0.00775 Eigenvalues --- 0.00800 0.00911 0.01071 0.02496 0.03489 Eigenvalues --- 0.04623 0.04785 0.05411 0.05545 0.05610 Eigenvalues --- 0.07210 0.07286 0.08160 0.08259 0.12156 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17424 0.19776 Eigenvalues --- 0.21906 0.24600 0.24804 0.25000 0.25000 Eigenvalues --- 0.28628 0.29077 0.32453 0.32649 0.33416 Eigenvalues --- 0.34011 0.34055 0.34103 0.34142 0.34156 Eigenvalues --- 0.34169 0.34224 0.34269 0.36815 0.37091 Eigenvalues --- 0.50906 0.52398 0.573861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43132921D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06177703 RMS(Int)= 0.00313637 Iteration 2 RMS(Cart)= 0.00286941 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001577 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08327 -0.00419 0.00000 -0.01242 -0.01242 2.07085 R2 2.06878 -0.00368 0.00000 -0.01063 -0.01063 2.05815 R3 2.06954 -0.00400 0.00000 -0.01156 -0.01156 2.05798 R4 2.82973 -0.00684 0.00000 -0.02073 -0.02073 2.80900 R5 2.83323 -0.00701 0.00000 -0.02138 -0.02138 2.81185 R6 2.53071 -0.00846 0.00000 -0.01466 -0.01466 2.51605 R7 1.84220 -0.01197 0.00000 -0.02270 -0.02270 1.81950 R8 2.07090 -0.00280 0.00000 -0.00813 -0.00813 2.06277 R9 2.90786 -0.00769 0.00000 -0.02654 -0.02654 2.88132 R10 2.75709 -0.00942 0.00000 -0.02517 -0.02517 2.73192 R11 2.07312 -0.00411 0.00000 -0.01197 -0.01197 2.06115 R12 2.07156 -0.00359 0.00000 -0.01041 -0.01041 2.06115 R13 2.89842 -0.00672 0.00000 -0.02284 -0.02284 2.87558 R14 2.07068 -0.00363 0.00000 -0.01054 -0.01054 2.06014 R15 2.07046 -0.00428 0.00000 -0.01240 -0.01240 2.05806 R16 2.07237 -0.00405 0.00000 -0.01179 -0.01179 2.06058 R17 2.82119 0.00150 0.00000 0.00000 0.00000 2.82119 R18 1.85662 -0.01127 0.00000 -0.02199 -0.02199 1.83463 R19 2.76127 -0.01796 0.00000 -0.04833 -0.04833 2.71294 A1 1.86957 0.00083 0.00000 0.00438 0.00437 1.87394 A2 1.87921 0.00084 0.00000 0.00586 0.00586 1.88506 A3 1.94111 -0.00103 0.00000 -0.00631 -0.00632 1.93478 A4 1.89879 0.00058 0.00000 0.00356 0.00355 1.90234 A5 1.94371 -0.00077 0.00000 -0.00507 -0.00508 1.93862 A6 1.92909 -0.00034 0.00000 -0.00171 -0.00171 1.92738 A7 2.15445 -0.00183 0.00000 -0.00722 -0.00722 2.14723 A8 2.02412 0.00100 0.00000 0.00405 0.00405 2.02817 A9 2.08835 0.00082 0.00000 0.00334 0.00334 2.09170 A10 1.90220 0.00015 0.00000 -0.00234 -0.00234 1.89987 A11 2.00351 -0.00198 0.00000 -0.01305 -0.01307 1.99045 A12 1.94190 0.00042 0.00000 0.00045 0.00044 1.94234 A13 1.91511 0.00081 0.00000 0.00547 0.00542 1.92053 A14 1.89881 0.00010 0.00000 0.00871 0.00869 1.90750 A15 1.79842 0.00061 0.00000 0.00219 0.00216 1.80058 A16 1.87921 0.00064 0.00000 0.00388 0.00391 1.88312 A17 1.91071 0.00049 0.00000 -0.00248 -0.00253 1.90818 A18 1.96211 -0.00232 0.00000 -0.01230 -0.01232 1.94979 A19 1.86233 -0.00018 0.00000 0.00531 0.00530 1.86763 A20 1.91957 0.00091 0.00000 0.00733 0.00734 1.92691 A21 1.92666 0.00057 0.00000 -0.00072 -0.00079 1.92587 A22 1.94805 -0.00095 0.00000 -0.00658 -0.00659 1.94146 A23 1.92408 0.00009 0.00000 0.00160 0.00160 1.92569 A24 1.94355 -0.00062 0.00000 -0.00409 -0.00411 1.93944 A25 1.88421 0.00050 0.00000 0.00360 0.00361 1.88782 A26 1.87933 0.00062 0.00000 0.00188 0.00185 1.88118 A27 1.88213 0.00044 0.00000 0.00416 0.00417 1.88629 A28 1.99155 -0.00483 0.00000 -0.01906 -0.01906 1.97249 A29 1.78083 -0.00189 0.00000 -0.01159 -0.01159 1.76924 A30 1.89737 -0.00209 0.00000 -0.00827 -0.00827 1.88911 A31 1.75340 -0.00082 0.00000 -0.00502 -0.00502 1.74837 D1 -1.43621 0.00006 0.00000 -0.00086 -0.00086 -1.43707 D2 1.51145 0.00012 0.00000 0.00059 0.00058 1.51203 D3 0.64775 -0.00010 0.00000 -0.00291 -0.00290 0.64485 D4 -2.68778 -0.00004 0.00000 -0.00146 -0.00146 -2.68924 D5 2.76057 -0.00010 0.00000 -0.00298 -0.00298 2.75759 D6 -0.57496 -0.00005 0.00000 -0.00153 -0.00153 -0.57649 D7 3.02822 0.00013 0.00000 -0.00722 -0.00724 3.02097 D8 -1.09922 -0.00011 0.00000 -0.01124 -0.01123 -1.11045 D9 0.93440 -0.00035 0.00000 -0.01679 -0.01678 0.91763 D10 0.08733 0.00007 0.00000 -0.00873 -0.00875 0.07858 D11 2.24308 -0.00017 0.00000 -0.01275 -0.01274 2.23034 D12 -2.00648 -0.00041 0.00000 -0.01830 -0.01829 -2.02477 D13 -2.18401 -0.00039 0.00000 -0.01841 -0.01841 -2.20242 D14 0.77146 -0.00065 0.00000 -0.01828 -0.01827 0.75319 D15 3.02452 0.00039 0.00000 0.02670 0.02671 3.05123 D16 1.00632 0.00000 0.00000 0.01961 0.01963 1.02595 D17 -1.14167 0.00051 0.00000 0.03081 0.03080 -1.11087 D18 -1.10981 -0.00022 0.00000 0.01839 0.01837 -1.09144 D19 -3.12801 -0.00062 0.00000 0.01129 0.01129 -3.11672 D20 1.00718 -0.00011 0.00000 0.02249 0.02247 1.02965 D21 0.91033 0.00055 0.00000 0.03184 0.03184 0.94217 D22 -1.10787 0.00015 0.00000 0.02474 0.02476 -1.08311 D23 3.02733 0.00067 0.00000 0.03594 0.03593 3.06326 D24 1.01553 0.00050 0.00000 -0.01511 -0.01510 1.00043 D25 -1.08029 -0.00001 0.00000 -0.01812 -0.01812 -1.09841 D26 -3.11207 -0.00128 0.00000 -0.02917 -0.02918 -3.14125 D27 1.07146 -0.00029 0.00000 -0.00844 -0.00842 1.06304 D28 -3.11783 -0.00022 0.00000 -0.00714 -0.00712 -3.12495 D29 -1.02947 -0.00001 0.00000 -0.00351 -0.00351 -1.03298 D30 -3.11798 -0.00039 0.00000 -0.00659 -0.00659 -3.12457 D31 -1.02408 -0.00031 0.00000 -0.00529 -0.00530 -1.02938 D32 1.06428 -0.00010 0.00000 -0.00166 -0.00168 1.06260 D33 -1.06756 0.00029 0.00000 0.00394 0.00394 -1.06362 D34 1.02634 0.00036 0.00000 0.00524 0.00524 1.03158 D35 3.11470 0.00057 0.00000 0.00887 0.00886 3.12355 D36 0.63666 -0.00101 0.00000 -0.17709 -0.17709 0.45957 D37 1.95262 -0.00076 0.00000 -0.09231 -0.09231 1.86031 Item Value Threshold Converged? Maximum Force 0.017957 0.000450 NO RMS Force 0.003654 0.000300 NO Maximum Displacement 0.339809 0.001800 NO RMS Displacement 0.061883 0.001200 NO Predicted change in Energy=-1.815308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219072 0.930976 1.855962 2 1 0 -1.060287 0.392269 2.306555 3 1 0 0.692704 0.555192 2.318183 4 1 0 -0.328662 1.987585 2.095887 5 6 0 -0.192226 0.733435 0.382931 6 1 0 -1.666760 -2.305152 -0.573598 7 6 0 0.403764 -0.466903 -0.263626 8 1 0 0.190168 -0.433911 -1.333589 9 6 0 1.903864 -0.615502 -0.034675 10 1 0 2.216467 -1.566357 -0.468054 11 1 0 2.101699 -0.672688 1.036424 12 6 0 2.684768 0.533111 -0.656308 13 1 0 2.394899 1.489327 -0.220278 14 1 0 3.752953 0.395956 -0.494256 15 1 0 2.510253 0.590626 -1.731128 16 8 0 -0.930154 1.576117 -0.336836 17 8 0 -1.880031 0.881716 -1.255701 18 1 0 -2.012716 0.038851 -0.792542 19 8 0 -0.136803 -1.686268 0.293950 20 8 0 -1.563197 -1.659951 0.133544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095848 0.000000 3 H 1.089127 1.760584 0.000000 4 H 1.089034 1.767679 1.773232 0.000000 5 C 1.486460 2.137815 2.135432 2.127375 0.000000 6 H 4.297800 3.992389 4.702237 5.229172 3.510300 7 C 2.614315 3.080171 2.791756 3.482565 1.487969 8 H 3.493369 3.936605 3.816582 4.230145 2.110772 9 C 3.236196 3.909367 2.893678 4.037267 2.527374 10 H 4.191607 4.719299 3.819154 5.067738 3.437298 11 H 2.937578 3.570087 2.266244 3.755818 2.768813 12 C 3.860322 4.777430 3.580000 4.332531 3.065492 13 H 3.384579 4.418906 3.195913 3.609801 2.761965 14 H 4.646155 5.568827 4.159362 5.089372 4.055587 15 H 4.520207 5.393606 4.438655 4.965579 3.434099 16 O 2.393785 2.899301 3.274917 2.539535 1.331434 17 O 3.527557 3.687982 4.415680 3.855234 2.357072 18 H 3.320785 3.261354 4.154818 3.869963 2.275602 19 O 3.049036 3.037058 3.132051 4.096460 2.421973 20 O 3.389145 3.030925 3.842993 4.321965 2.769486 6 7 8 9 10 6 H 0.000000 7 C 2.786093 0.000000 8 H 2.743595 1.091573 0.000000 9 C 3.986817 1.524730 2.157987 0.000000 10 H 3.954290 2.129902 2.477392 1.090716 0.000000 11 H 4.411167 2.148362 3.054165 1.090716 1.753644 12 C 5.195996 2.521350 2.759868 1.521694 2.159285 13 H 5.569558 2.791654 3.130358 2.169302 3.070901 14 H 6.056036 3.466235 3.753211 2.157172 2.492418 15 H 5.212757 2.776549 2.567198 2.168042 2.516791 16 O 3.957637 2.441030 2.507758 3.595297 4.448998 17 O 3.266018 2.831732 2.454112 4.248580 4.836812 18 H 2.379490 2.524859 2.317096 4.042541 4.535193 19 O 1.864518 1.445668 2.079469 2.327844 2.476471 20 O 0.962839 2.334533 2.594213 3.624870 3.828386 11 12 13 14 15 11 H 0.000000 12 C 2.158533 0.000000 13 H 2.517852 1.090181 0.000000 14 H 2.492313 1.089078 1.764890 0.000000 15 H 3.069564 1.090413 1.761715 1.764101 0.000000 16 O 4.016852 3.775922 3.328227 4.832086 3.840787 17 O 4.850174 4.617163 4.440306 5.704934 4.425535 18 H 4.558488 4.725379 4.675300 5.784413 4.652166 19 O 2.567003 3.713476 4.093697 4.481867 4.036346 20 O 3.901454 4.845472 5.070470 5.734312 5.013491 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.934630 0.970846 0.000000 19 O 3.416205 3.469122 2.770479 0.000000 20 O 3.330786 2.913838 1.986361 1.435626 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211532 -0.869578 1.879181 2 1 0 1.057445 -0.323963 2.312329 3 1 0 -0.697014 -0.469904 2.327513 4 1 0 0.310957 -1.918506 2.154606 5 6 0 0.187693 -0.721432 0.400314 6 1 0 1.691584 2.269268 -0.656205 7 6 0 -0.396439 0.462041 -0.286877 8 1 0 -0.182336 0.391084 -1.354892 9 6 0 -1.895247 0.632361 -0.064687 10 1 0 -2.198525 1.571005 -0.530124 11 1 0 -2.093363 0.727387 1.003667 12 6 0 -2.686477 -0.529107 -0.648212 13 1 0 -2.405984 -1.472806 -0.179970 14 1 0 -3.753444 -0.376537 -0.492028 15 1 0 -2.511679 -0.624367 -1.720300 16 8 0 0.918191 -1.594744 -0.289915 17 8 0 1.875292 -0.940598 -1.230565 18 1 0 2.015568 -0.083922 -0.795855 19 8 0 0.155181 1.694325 0.229986 20 8 0 1.581387 1.649211 0.072112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7735945 1.3088668 1.0695427 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 510.5616853197 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 = 510.5495519561 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.013548 0.001409 0.006002 Ang= 1.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.843241307 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305623 -0.000169470 0.000405152 2 1 -0.000011445 0.000071993 0.000030732 3 1 -0.000093680 0.000143055 0.000181098 4 1 0.000058470 -0.000107779 0.000211953 5 6 -0.002116703 0.003684417 -0.000625288 6 1 -0.002272152 -0.000928446 0.000602172 7 6 0.002246020 -0.003612275 0.003473139 8 1 0.000756418 -0.000366736 -0.000719283 9 6 0.000570253 0.000949128 -0.000973828 10 1 0.000312429 -0.000002202 0.000122826 11 1 -0.000162064 -0.000391775 -0.000045953 12 6 0.001008262 -0.000209895 0.000029519 13 1 0.000044959 -0.000002489 -0.000059714 14 1 0.000045035 0.000370567 -0.000249155 15 1 0.000072716 0.000205556 -0.000052648 16 8 0.004190239 -0.000733193 0.002518730 17 8 -0.002930737 -0.000950420 -0.003239743 18 1 -0.002628011 0.000699414 0.001374233 19 8 -0.004876142 0.003470561 -0.000899022 20 8 0.005480509 -0.002120011 -0.002084921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480509 RMS 0.001777804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007474637 RMS 0.001731801 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.74D-04 DEPred=-1.82D-03 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2339D-01 Trust test= 5.36D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00319 0.00327 0.00564 0.00791 Eigenvalues --- 0.00800 0.00981 0.01077 0.02695 0.03581 Eigenvalues --- 0.04681 0.04826 0.05466 0.05550 0.05742 Eigenvalues --- 0.07263 0.07333 0.08090 0.08138 0.12061 Eigenvalues --- 0.15467 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16289 0.17210 0.18926 Eigenvalues --- 0.21829 0.22789 0.24684 0.24991 0.25199 Eigenvalues --- 0.28847 0.29780 0.30908 0.32817 0.33495 Eigenvalues --- 0.34020 0.34038 0.34078 0.34120 0.34161 Eigenvalues --- 0.34202 0.34254 0.34437 0.35481 0.37148 Eigenvalues --- 0.50148 0.51957 0.569771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.99580362D-03 EMin= 2.46310294D-03 Quartic linear search produced a step of -0.30416. Iteration 1 RMS(Cart)= 0.10224126 RMS(Int)= 0.03388374 Iteration 2 RMS(Cart)= 0.03972623 RMS(Int)= 0.01166308 Iteration 3 RMS(Cart)= 0.01903260 RMS(Int)= 0.00102471 Iteration 4 RMS(Cart)= 0.00099809 RMS(Int)= 0.00008941 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.00008940 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008940 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07085 -0.00001 0.00378 -0.02066 -0.01689 2.05397 R2 2.05815 -0.00005 0.00323 -0.01777 -0.01454 2.04361 R3 2.05798 -0.00006 0.00352 -0.01935 -0.01583 2.04214 R4 2.80900 0.00081 0.00630 -0.03260 -0.02629 2.78271 R5 2.81185 0.00379 0.00650 -0.02684 -0.02033 2.79152 R6 2.51605 -0.00022 0.00446 -0.02471 -0.02025 2.49579 R7 1.81950 0.00042 0.00691 -0.03721 -0.03030 1.78920 R8 2.06277 0.00055 0.00247 -0.01232 -0.00985 2.05292 R9 2.88132 0.00158 0.00807 -0.03995 -0.03188 2.84944 R10 2.73192 -0.00065 0.00766 -0.04315 -0.03550 2.69642 R11 2.06115 0.00004 0.00364 -0.01979 -0.01615 2.04500 R12 2.06115 -0.00005 0.00317 -0.01742 -0.01425 2.04690 R13 2.87558 0.00101 0.00695 -0.03533 -0.02838 2.84720 R14 2.06014 -0.00004 0.00320 -0.01759 -0.01439 2.04576 R15 2.05806 -0.00004 0.00377 -0.02070 -0.01693 2.04113 R16 2.06058 0.00005 0.00358 -0.01947 -0.01589 2.04469 R17 2.82119 0.00480 0.00000 0.00000 0.00000 2.82119 R18 1.83463 0.00041 0.00669 -0.03602 -0.02933 1.80530 R19 2.71294 -0.00308 0.01470 -0.08657 -0.07187 2.64107 A1 1.87394 -0.00010 -0.00133 0.00687 0.00552 1.87945 A2 1.88506 -0.00015 -0.00178 0.00879 0.00701 1.89207 A3 1.93478 -0.00003 0.00192 -0.01059 -0.00868 1.92610 A4 1.90234 -0.00028 -0.00108 0.00459 0.00351 1.90585 A5 1.93862 0.00028 0.00155 -0.00703 -0.00549 1.93313 A6 1.92738 0.00025 0.00052 -0.00177 -0.00126 1.92612 A7 2.14723 -0.00149 0.00220 -0.01413 -0.01229 2.13494 A8 2.02817 -0.00150 -0.00123 0.00473 0.00316 2.03133 A9 2.09170 0.00313 -0.00102 0.01748 0.01617 2.10787 A10 1.89987 0.00106 0.00071 0.00053 0.00106 1.90093 A11 1.99045 -0.00168 0.00397 -0.02632 -0.02240 1.96805 A12 1.94234 0.00105 -0.00013 0.00987 0.00980 1.95214 A13 1.92053 -0.00072 -0.00165 -0.00120 -0.00296 1.91757 A14 1.90750 -0.00087 -0.00264 0.00892 0.00626 1.91376 A15 1.80058 0.00111 -0.00066 0.00973 0.00916 1.80974 A16 1.88312 -0.00007 -0.00119 0.00695 0.00579 1.88891 A17 1.90818 -0.00047 0.00077 -0.00554 -0.00481 1.90337 A18 1.94979 0.00095 0.00375 -0.01633 -0.01260 1.93719 A19 1.86763 0.00001 -0.00161 0.00588 0.00427 1.87190 A20 1.92691 -0.00043 -0.00223 0.01026 0.00804 1.93496 A21 1.92587 -0.00004 0.00024 -0.00022 -0.00006 1.92582 A22 1.94146 -0.00008 0.00200 -0.01146 -0.00947 1.93199 A23 1.92569 0.00061 -0.00049 0.00569 0.00522 1.93091 A24 1.93944 0.00018 0.00125 -0.00605 -0.00482 1.93462 A25 1.88782 -0.00025 -0.00110 0.00490 0.00382 1.89164 A26 1.88118 -0.00015 -0.00056 0.00185 0.00124 1.88242 A27 1.88629 -0.00034 -0.00127 0.00570 0.00444 1.89073 A28 1.97249 0.00747 0.00580 -0.00947 -0.00367 1.96882 A29 1.76924 0.00079 0.00353 -0.01553 -0.01200 1.75724 A30 1.88911 0.00433 0.00251 -0.00089 0.00163 1.89073 A31 1.74837 0.00388 0.00153 0.00950 0.01102 1.75940 D1 -1.43707 -0.00064 0.00026 -0.02593 -0.02554 -1.46261 D2 1.51203 0.00057 -0.00018 0.02402 0.02371 1.53574 D3 0.64485 -0.00061 0.00088 -0.02884 -0.02782 0.61703 D4 -2.68924 0.00060 0.00044 0.02111 0.02143 -2.66780 D5 2.75759 -0.00060 0.00091 -0.02892 -0.02789 2.72971 D6 -0.57649 0.00061 0.00047 0.02103 0.02136 -0.55513 D7 3.02097 0.00139 0.00220 0.05198 0.05423 3.07520 D8 -1.11045 0.00008 0.00342 0.03236 0.03585 -1.07460 D9 0.91763 0.00112 0.00510 0.03437 0.03948 0.95710 D10 0.07858 0.00065 0.00266 0.00180 0.00441 0.08300 D11 2.23034 -0.00066 0.00388 -0.01782 -0.01396 2.21638 D12 -2.02477 0.00038 0.00556 -0.01581 -0.01034 -2.03510 D13 -2.20242 0.00430 0.00560 0.06944 0.07476 -2.12766 D14 0.75319 0.00495 0.00556 0.11404 0.11988 0.87307 D15 3.05123 0.00044 -0.00812 0.04184 0.03366 3.08489 D16 1.02595 0.00072 -0.00597 0.03400 0.02800 1.05395 D17 -1.11087 0.00046 -0.00937 0.04905 0.03961 -1.07126 D18 -1.09144 0.00008 -0.00559 0.02270 0.01715 -1.07429 D19 -3.11672 0.00036 -0.00343 0.01486 0.01149 -3.10524 D20 1.02965 0.00010 -0.00683 0.02991 0.02310 1.05274 D21 0.94217 -0.00066 -0.00968 0.03755 0.02788 0.97005 D22 -1.08311 -0.00038 -0.00753 0.02971 0.02221 -1.06090 D23 3.06326 -0.00064 -0.01093 0.04476 0.03383 3.09709 D24 1.00043 0.00231 0.00459 0.07271 0.07729 1.07773 D25 -1.09841 0.00089 0.00551 0.05996 0.06547 -1.03294 D26 -3.14125 0.00154 0.00888 0.05241 0.06130 -3.07996 D27 1.06304 -0.00011 0.00256 -0.01183 -0.00924 1.05379 D28 -3.12495 -0.00008 0.00217 -0.00937 -0.00720 -3.13215 D29 -1.03298 0.00001 0.00107 -0.00240 -0.00134 -1.03432 D30 -3.12457 0.00014 0.00201 -0.00690 -0.00489 -3.12946 D31 -1.02938 0.00017 0.00161 -0.00445 -0.00285 -1.03222 D32 1.06260 0.00027 0.00051 0.00252 0.00301 1.06560 D33 -1.06362 -0.00013 -0.00120 0.00657 0.00538 -1.05824 D34 1.03158 -0.00010 -0.00159 0.00902 0.00742 1.03900 D35 3.12355 -0.00001 -0.00269 0.01599 0.01328 3.13683 D36 0.45957 0.00538 0.05386 0.44727 0.50113 0.96070 D37 1.86031 0.00231 0.02808 0.07955 0.10763 1.96794 Item Value Threshold Converged? Maximum Force 0.007475 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.734819 0.001800 NO RMS Displacement 0.145744 0.001200 NO Predicted change in Energy=-2.994620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167353 0.934667 1.780379 2 1 0 -1.006201 0.423535 2.245627 3 1 0 0.739647 0.552941 2.228856 4 1 0 -0.251277 1.990998 1.992360 5 6 0 -0.168496 0.702290 0.326284 6 1 0 -1.542696 -2.457559 -0.593473 7 6 0 0.423993 -0.507073 -0.280794 8 1 0 0.244066 -0.487666 -1.351976 9 6 0 1.902500 -0.630415 -0.011637 10 1 0 2.247218 -1.563958 -0.436792 11 1 0 2.063812 -0.685615 1.058035 12 6 0 2.656577 0.536002 -0.595506 13 1 0 2.318053 1.467268 -0.159506 14 1 0 3.715615 0.437032 -0.407616 15 1 0 2.504886 0.596000 -1.665145 16 8 0 -0.873932 1.547987 -0.402719 17 8 0 -1.929119 0.872005 -1.214139 18 1 0 -2.401565 0.399124 -0.531626 19 8 0 -0.121459 -1.702351 0.275796 20 8 0 -1.492634 -1.726781 0.006438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086912 0.000000 3 H 1.081432 1.750718 0.000000 4 H 1.080655 1.758122 1.762348 0.000000 5 C 1.472547 2.112661 2.113483 2.107945 0.000000 6 H 4.362790 4.080321 4.715691 5.305088 3.566374 7 C 2.583939 3.048654 2.742556 3.444355 1.477209 8 H 3.464671 3.916147 3.761758 4.192103 2.098275 9 C 3.153585 3.829699 2.787897 3.940377 2.485823 10 H 4.121787 4.661571 3.722863 4.978049 3.399094 11 H 2.850472 3.473553 2.158299 3.660172 2.728542 12 C 3.711919 4.636877 3.413492 4.155681 2.976304 13 H 3.197509 4.233758 3.005268 3.392091 2.646527 14 H 4.484685 5.416219 3.977537 4.889880 3.961727 15 H 4.373465 5.258480 4.275648 4.787463 3.335274 16 O 2.375149 2.880213 3.243292 2.514033 1.320715 17 O 3.474893 3.608723 4.367875 3.787998 2.345528 18 H 3.259429 3.108178 4.184631 3.678084 2.411331 19 O 3.036402 3.030247 3.105204 4.074834 2.405631 20 O 3.462158 3.142363 3.888361 4.393943 2.784965 6 7 8 9 10 6 H 0.000000 7 C 2.787477 0.000000 8 H 2.765560 1.086361 0.000000 9 C 3.942887 1.507860 2.137121 0.000000 10 H 3.896988 2.113171 2.451241 1.082169 0.000000 11 H 4.344440 2.124465 3.026353 1.083175 1.743454 12 C 5.157064 2.484247 2.727701 1.506674 2.145366 13 H 5.522497 2.738649 3.089527 2.143555 3.044707 14 H 6.005250 3.426689 3.714637 2.140941 2.482137 15 H 5.182241 2.731907 2.526601 2.145006 2.498131 16 O 4.065468 2.433669 2.508963 3.550628 4.407600 17 O 3.408893 2.882729 2.567186 4.287725 4.896936 18 H 2.983642 2.977900 2.908391 4.455930 5.047165 19 O 1.829175 1.426885 2.063664 2.308262 2.477411 20 O 0.946803 2.289901 2.529193 3.567811 3.769543 11 12 13 14 15 11 H 0.000000 12 C 2.139607 0.000000 13 H 2.486354 1.082567 0.000000 14 H 2.477282 1.080120 1.753888 0.000000 15 H 3.041840 1.082005 1.749561 1.752858 0.000000 16 O 3.969021 3.677741 3.202255 4.722095 3.730471 17 O 4.851027 4.639420 4.416453 5.718628 4.465422 18 H 4.862435 5.060397 4.853267 6.118554 5.039533 19 O 2.533981 3.672448 4.023331 4.446026 3.993414 20 O 3.852037 4.764291 4.975020 5.655031 4.916265 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.915767 0.955325 0.000000 19 O 3.404599 3.480639 3.204217 0.000000 20 O 3.357723 2.904138 2.373845 1.397594 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102557 -0.936602 1.807828 2 1 0 0.922011 -0.423946 2.304875 3 1 0 -0.821859 -0.548706 2.213399 4 1 0 0.173939 -1.991374 2.031830 5 6 0 0.167492 -0.716240 0.353311 6 1 0 1.590063 2.432136 -0.531588 7 6 0 -0.394361 0.489688 -0.288719 8 1 0 -0.168200 0.460948 -1.350889 9 6 0 -1.882764 0.619295 -0.084996 10 1 0 -2.205826 1.550237 -0.532286 11 1 0 -2.090152 0.683764 0.976183 12 6 0 -2.614408 -0.549834 -0.691544 13 1 0 -2.297998 -1.478392 -0.233707 14 1 0 -3.680288 -0.446418 -0.550605 15 1 0 -2.416648 -0.619073 -1.753067 16 8 0 0.901268 -1.569854 -0.337490 17 8 0 1.992745 -0.903484 -1.107816 18 1 0 2.436601 -0.426280 -0.409307 19 8 0 0.130128 1.688022 0.281287 20 8 0 1.511765 1.706474 0.071504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8024906 1.3457709 1.0674388 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 514.0376612645 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 = 514.0254999325 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.010164 0.017962 -0.006176 Ang= -2.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 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) = -497.840389529 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817720 0.000293608 0.002046535 2 1 -0.004142634 -0.002502794 0.004146381 3 1 0.003270434 -0.001495246 0.003680489 4 1 -0.000715731 0.005332722 0.002046816 5 6 -0.003463340 0.003087325 -0.001549298 6 1 -0.004061735 -0.010824012 -0.010978978 7 6 0.000381160 -0.004336174 -0.002589738 8 1 -0.001809775 -0.000315848 -0.004287171 9 6 0.002621881 0.000178133 0.000131239 10 1 0.002207242 -0.004866624 -0.001844946 11 1 0.001682465 -0.001691630 0.004826455 12 6 0.002631166 0.000829866 -0.000096292 13 1 -0.000446264 0.005243781 0.001463167 14 1 0.006103173 0.000352659 0.000494375 15 1 -0.000171080 0.001144242 -0.005766487 16 8 0.004586167 0.008887314 0.000479027 17 8 -0.001704156 0.002884060 -0.012808336 18 1 -0.005113965 -0.006444863 0.006001246 19 8 0.012904210 -0.000961201 0.005617369 20 8 -0.015576936 0.005204680 0.008988144 ------------------------------------------------------------------- Cartesian Forces: Max 0.015576936 RMS 0.005061267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019751062 RMS 0.005087843 Search for a local minimum. Step number 3 out of a maximum of 97 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= 2.85D-03 DEPred=-2.99D-03 R=-9.52D-01 Trust test=-9.52D-01 RLast= 5.74D-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 -0.75953. Iteration 1 RMS(Cart)= 0.07975272 RMS(Int)= 0.02216656 Iteration 2 RMS(Cart)= 0.03894431 RMS(Int)= 0.00404470 Iteration 3 RMS(Cart)= 0.00384432 RMS(Int)= 0.00001964 Iteration 4 RMS(Cart)= 0.00001871 RMS(Int)= 0.00001649 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05397 0.00615 0.01283 0.00000 0.01283 2.06679 R2 2.04361 0.00480 0.01104 0.00000 0.01104 2.05466 R3 2.04214 0.00567 0.01203 0.00000 0.01203 2.05417 R4 2.78271 0.01203 0.01997 0.00000 0.01997 2.80268 R5 2.79152 0.01248 0.01544 0.00000 0.01544 2.80696 R6 2.49579 0.00810 0.01538 0.00000 0.01538 2.51117 R7 1.78920 0.01553 0.02302 0.00000 0.02302 1.81221 R8 2.05292 0.00452 0.00748 0.00000 0.00748 2.06041 R9 2.84944 0.01411 0.02421 0.00000 0.02421 2.87366 R10 2.69642 0.00950 0.02696 0.00000 0.02696 2.72338 R11 2.04500 0.00563 0.01227 0.00000 0.01227 2.05727 R12 2.04690 0.00510 0.01082 0.00000 0.01082 2.05773 R13 2.84720 0.01143 0.02156 0.00000 0.02156 2.86876 R14 2.04576 0.00524 0.01093 0.00000 0.01093 2.05668 R15 2.04113 0.00604 0.01286 0.00000 0.01286 2.05399 R16 2.04469 0.00579 0.01207 0.00000 0.01207 2.05676 R17 2.82119 0.01013 0.00000 0.00000 0.00000 2.82119 R18 1.80530 0.01001 0.02228 0.00000 0.02228 1.82758 R19 2.64107 0.01975 0.05459 0.00000 0.05459 2.69566 A1 1.87945 -0.00197 -0.00419 0.00000 -0.00419 1.87527 A2 1.89207 -0.00137 -0.00532 0.00000 -0.00532 1.88675 A3 1.92610 0.00169 0.00660 0.00000 0.00660 1.93270 A4 1.90585 -0.00119 -0.00267 0.00000 -0.00267 1.90319 A5 1.93313 0.00208 0.00417 0.00000 0.00418 1.93731 A6 1.92612 0.00060 0.00095 0.00000 0.00096 1.92708 A7 2.13494 0.00136 0.00933 0.00000 0.00940 2.14434 A8 2.03133 0.00018 -0.00240 0.00000 -0.00234 2.02899 A9 2.10787 -0.00147 -0.01228 0.00000 -0.01223 2.09564 A10 1.90093 -0.00149 -0.00081 0.00000 -0.00077 1.90015 A11 1.96805 0.00373 0.01701 0.00000 0.01702 1.98507 A12 1.95214 -0.00098 -0.00744 0.00000 -0.00745 1.94469 A13 1.91757 -0.00128 0.00225 0.00000 0.00227 1.91984 A14 1.91376 0.00084 -0.00475 0.00000 -0.00475 1.90901 A15 1.80974 -0.00080 -0.00696 0.00000 -0.00697 1.80277 A16 1.88891 -0.00166 -0.00440 0.00000 -0.00441 1.88451 A17 1.90337 -0.00098 0.00366 0.00000 0.00367 1.90703 A18 1.93719 0.00527 0.00957 0.00000 0.00958 1.94676 A19 1.87190 0.00026 -0.00324 0.00000 -0.00324 1.86866 A20 1.93496 -0.00177 -0.00611 0.00000 -0.00611 1.92885 A21 1.92582 -0.00130 0.00004 0.00000 0.00006 1.92588 A22 1.93199 0.00173 0.00719 0.00000 0.00719 1.93918 A23 1.93091 0.00089 -0.00396 0.00000 -0.00396 1.92694 A24 1.93462 0.00093 0.00366 0.00000 0.00366 1.93829 A25 1.89164 -0.00140 -0.00290 0.00000 -0.00290 1.88873 A26 1.88242 -0.00122 -0.00094 0.00000 -0.00093 1.88149 A27 1.89073 -0.00109 -0.00337 0.00000 -0.00337 1.88736 A28 1.96882 0.00481 0.00279 0.00000 0.00279 1.97161 A29 1.75724 0.00260 0.00911 0.00000 0.00911 1.76636 A30 1.89073 0.01180 -0.00124 0.00000 -0.00124 1.88950 A31 1.75940 0.00616 -0.00837 0.00000 -0.00837 1.75102 D1 -1.46261 -0.00023 0.01940 0.00000 0.01938 -1.44323 D2 1.53574 0.00018 -0.01801 0.00000 -0.01798 1.51776 D3 0.61703 -0.00027 0.02113 0.00000 0.02110 0.63813 D4 -2.66780 0.00014 -0.01628 0.00000 -0.01626 -2.68406 D5 2.72971 0.00001 0.02118 0.00000 0.02116 2.75086 D6 -0.55513 0.00042 -0.01623 0.00000 -0.01620 -0.57133 D7 3.07520 -0.00196 -0.04119 0.00000 -0.04120 3.03400 D8 -1.07460 -0.00216 -0.02723 0.00000 -0.02725 -1.10184 D9 0.95710 -0.00138 -0.02999 0.00000 -0.02999 0.92712 D10 0.08300 -0.00253 -0.00335 0.00000 -0.00334 0.07965 D11 2.21638 -0.00273 0.01060 0.00000 0.01061 2.22699 D12 -2.03510 -0.00195 0.00785 0.00000 0.00787 -2.02724 D13 -2.12766 -0.00325 -0.05678 0.00000 -0.05673 -2.18439 D14 0.87307 -0.00261 -0.09105 0.00000 -0.09111 0.78196 D15 3.08489 -0.00014 -0.02557 0.00000 -0.02556 3.05933 D16 1.05395 0.00099 -0.02127 0.00000 -0.02126 1.03268 D17 -1.07126 -0.00013 -0.03009 0.00000 -0.03007 -1.10133 D18 -1.07429 -0.00041 -0.01303 0.00000 -0.01303 -1.08733 D19 -3.10524 0.00072 -0.00872 0.00000 -0.00873 -3.11397 D20 1.05274 -0.00040 -0.01754 0.00000 -0.01754 1.03520 D21 0.97005 -0.00045 -0.02117 0.00000 -0.02118 0.94887 D22 -1.06090 0.00068 -0.01687 0.00000 -0.01688 -1.07777 D23 3.09709 -0.00044 -0.02569 0.00000 -0.02569 3.07140 D24 1.07773 -0.00299 -0.05871 0.00000 -0.05871 1.01902 D25 -1.03294 -0.00104 -0.04972 0.00000 -0.04972 -1.08267 D26 -3.07996 0.00048 -0.04656 0.00000 -0.04656 -3.12651 D27 1.05379 0.00053 0.00702 0.00000 0.00701 1.06081 D28 -3.13215 0.00050 0.00547 0.00000 0.00547 -3.12669 D29 -1.03432 0.00033 0.00102 0.00000 0.00102 -1.03330 D30 -3.12946 0.00076 0.00371 0.00000 0.00371 -3.12575 D31 -1.03222 0.00073 0.00216 0.00000 0.00217 -1.03006 D32 1.06560 0.00056 -0.00229 0.00000 -0.00228 1.06332 D33 -1.05824 -0.00086 -0.00409 0.00000 -0.00409 -1.06233 D34 1.03900 -0.00089 -0.00564 0.00000 -0.00564 1.03337 D35 3.13683 -0.00106 -0.01009 0.00000 -0.01009 3.12675 D36 0.96070 -0.00217 -0.38062 0.00000 -0.38062 0.58008 D37 1.96794 -0.00202 -0.08175 0.00000 -0.08175 1.88619 Item Value Threshold Converged? Maximum Force 0.019751 0.000450 NO RMS Force 0.004999 0.000300 NO Maximum Displacement 0.551999 0.001800 NO RMS Displacement 0.110538 0.001200 NO Predicted change in Energy=-7.064746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205856 0.932689 1.837537 2 1 0 -1.047168 0.401012 2.291069 3 1 0 0.704340 0.554407 2.296467 4 1 0 -0.308388 1.989275 2.071466 5 6 0 -0.185412 0.727654 0.368807 6 1 0 -1.638238 -2.339633 -0.583703 7 6 0 0.408871 -0.475057 -0.268902 8 1 0 0.203761 -0.444374 -1.339316 9 6 0 1.903680 -0.619237 -0.029723 10 1 0 2.223264 -1.565988 -0.461823 11 1 0 2.092254 -0.676873 1.041176 12 6 0 2.679710 0.533455 -0.640993 13 1 0 2.378864 1.483810 -0.204158 14 1 0 3.745686 0.404298 -0.472420 15 1 0 2.511180 0.592554 -1.714632 16 8 0 -0.914518 1.572361 -0.352812 17 8 0 -1.890655 0.882223 -1.247036 18 1 0 -2.117321 0.107019 -0.715068 19 8 0 -0.134236 -1.688490 0.287453 20 8 0 -1.548185 -1.672675 0.099455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093699 0.000000 3 H 1.087277 1.758221 0.000000 4 H 1.087019 1.765390 1.770619 0.000000 5 C 1.483114 2.131762 2.130152 2.122702 0.000000 6 H 4.315346 4.015571 4.707283 5.249559 3.525085 7 C 2.607053 3.072621 2.779967 3.473430 1.485381 8 H 3.486615 3.931818 3.803558 4.221182 2.107792 9 C 3.216408 3.890307 2.868277 4.014047 2.517388 10 H 4.175053 4.705659 3.796230 5.046455 3.428186 11 H 2.916537 3.546835 2.240113 3.732683 2.759083 12 C 3.824786 4.743854 3.539943 4.290172 3.044065 13 H 3.339616 4.374506 3.149753 3.557427 2.734149 14 H 4.607579 5.532480 4.115708 5.041729 4.033083 15 H 4.485074 5.361359 4.399436 4.922939 3.410363 16 O 2.389354 2.894782 3.267355 2.533444 1.328856 17 O 3.515066 3.668954 4.404302 3.839478 2.354293 18 H 3.294119 3.204452 4.151056 3.818363 2.300487 19 O 3.046058 3.035447 3.125689 4.091331 2.418055 20 O 3.407447 3.058491 3.854948 4.340023 2.773315 6 7 8 9 10 6 H 0.000000 7 C 2.786826 0.000000 8 H 2.748802 1.090319 0.000000 9 C 3.976410 1.520673 2.152982 0.000000 10 H 3.940123 2.125881 2.471114 1.088661 0.000000 11 H 4.395631 2.142618 3.047491 1.088902 1.751199 12 C 5.186771 2.512421 2.752114 1.518082 2.155947 13 H 5.558765 2.778889 3.120505 2.163107 3.064616 14 H 6.043855 3.456736 3.743927 2.153275 2.489962 15 H 5.205227 2.765797 2.557395 2.162501 2.512316 16 O 3.985069 2.439327 2.508178 3.584651 4.439233 17 O 3.299103 2.843726 2.480918 4.258311 4.851250 18 H 2.496574 2.630498 2.465997 4.143137 4.658729 19 O 1.856050 1.441151 2.075679 2.323145 2.476737 20 O 0.958983 2.323800 2.578391 3.611342 3.814478 11 12 13 14 15 11 H 0.000000 12 C 2.153994 0.000000 13 H 2.510289 1.088350 0.000000 14 H 2.488723 1.086924 1.762246 0.000000 15 H 3.062911 1.088392 1.758799 1.761402 0.000000 16 O 4.005363 3.752445 3.297924 4.805848 3.814443 17 O 4.850800 4.623545 4.436023 5.709360 4.436069 18 H 4.628109 4.816517 4.729932 5.875551 4.760031 19 O 2.559048 3.703694 4.076866 4.473362 4.026132 20 O 3.889892 4.826010 5.047504 5.715412 4.990053 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.930076 0.967114 0.000000 19 O 3.413492 3.471057 2.856839 0.000000 20 O 3.337115 2.908234 2.038301 1.426481 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181689 -0.889166 1.861803 2 1 0 1.021983 -0.353059 2.311996 3 1 0 -0.730719 -0.491712 2.299653 4 1 0 0.272262 -1.940232 2.123843 5 6 0 0.180852 -0.721633 0.388182 6 1 0 1.671521 2.308091 -0.624190 7 6 0 -0.395255 0.469253 -0.287281 8 1 0 -0.177433 0.409476 -1.353947 9 6 0 -1.891560 0.631919 -0.070351 10 1 0 -2.197701 1.569921 -0.530365 11 1 0 -2.092621 0.718515 0.996319 12 6 0 -2.670016 -0.529558 -0.661578 13 1 0 -2.382699 -1.470884 -0.196970 14 1 0 -3.736808 -0.387278 -0.509542 15 1 0 -2.488975 -0.617520 -1.731196 16 8 0 0.911359 -1.590563 -0.302599 17 8 0 1.904197 -0.931675 -1.201994 18 1 0 2.131058 -0.145016 -0.687202 19 8 0 0.151494 1.691978 0.244627 20 8 0 1.567434 1.659611 0.074585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7812316 1.3174997 1.0691539 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 511.4127184614 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 = 511.4005478274 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 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003163 0.004751 -0.000825 Ang= -0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.007037 -0.013215 0.005315 Ang= 1.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 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) = -497.843754184 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458762 -0.000014765 0.000747793 2 1 -0.000988888 -0.000547378 0.001015600 3 1 0.000713962 -0.000272293 0.000998431 4 1 -0.000163576 0.001159534 0.000682487 5 6 -0.002292668 0.003427446 -0.000973572 6 1 -0.002861569 -0.002398291 -0.002504278 7 6 0.001783557 -0.003672045 0.001687230 8 1 -0.000102379 -0.000292404 -0.001437019 9 6 0.000969152 0.000780365 -0.000650843 10 1 0.000737098 -0.001163416 -0.000350260 11 1 0.000325868 -0.000688649 0.001123660 12 6 0.001338741 0.000006194 0.000004681 13 1 -0.000032991 0.001246983 0.000295551 14 1 0.001476065 0.000326537 -0.000098336 15 1 -0.000004260 0.000419200 -0.001400201 16 8 0.004012977 0.001747830 0.002260472 17 8 -0.003357724 0.000610431 -0.004669009 18 1 -0.001572305 -0.002169418 0.001266724 19 8 -0.001248853 0.002521409 0.000233318 20 8 0.000809031 -0.001027268 0.001767569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669009 RMS 0.001629612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006365821 RMS 0.001724568 Search for a local minimum. Step number 4 out of a maximum of 97 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 --- 0.00253 0.00319 0.00409 0.00648 0.00800 Eigenvalues --- 0.00815 0.01034 0.01433 0.03587 0.04696 Eigenvalues --- 0.04817 0.05482 0.05546 0.05617 0.06196 Eigenvalues --- 0.07277 0.07348 0.08105 0.08479 0.12042 Eigenvalues --- 0.15207 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16180 0.17407 0.19732 Eigenvalues --- 0.21990 0.23136 0.24735 0.25040 0.27225 Eigenvalues --- 0.28837 0.29756 0.32012 0.32796 0.33489 Eigenvalues --- 0.34025 0.34035 0.34075 0.34119 0.34161 Eigenvalues --- 0.34200 0.34253 0.34427 0.35621 0.37208 Eigenvalues --- 0.50702 0.52226 0.569151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.54577677D-04 EMin= 2.53256795D-03 Quartic linear search produced a step of -0.02741. Iteration 1 RMS(Cart)= 0.04023450 RMS(Int)= 0.00073985 Iteration 2 RMS(Cart)= 0.00102712 RMS(Int)= 0.00002872 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002872 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06679 0.00145 0.00011 0.00302 0.00313 2.06992 R2 2.05466 0.00111 0.00010 0.00213 0.00223 2.05688 R3 2.05417 0.00129 0.00010 0.00258 0.00268 2.05685 R4 2.80268 0.00346 0.00017 0.00792 0.00810 2.81078 R5 2.80696 0.00504 0.00013 0.01165 0.01178 2.81875 R6 2.51117 0.00124 0.00013 0.00091 0.00104 2.51222 R7 1.81221 0.00372 0.00020 0.00468 0.00488 1.81709 R8 2.06041 0.00142 0.00006 0.00304 0.00311 2.06351 R9 2.87366 0.00447 0.00021 0.01180 0.01201 2.88566 R10 2.72338 0.00181 0.00023 0.00247 0.00271 2.72609 R11 2.05727 0.00137 0.00011 0.00272 0.00283 2.06010 R12 2.05773 0.00120 0.00009 0.00241 0.00251 2.06023 R13 2.86876 0.00342 0.00019 0.00871 0.00890 2.87766 R14 2.05668 0.00122 0.00009 0.00246 0.00255 2.05924 R15 2.05399 0.00139 0.00011 0.00279 0.00290 2.05689 R16 2.05676 0.00141 0.00010 0.00285 0.00295 2.05971 R17 2.82119 0.00598 0.00000 0.00000 0.00000 2.82119 R18 1.82758 0.00280 0.00019 0.00291 0.00310 1.83068 R19 2.69566 0.00209 0.00047 0.00233 0.00280 2.69846 A1 1.87527 -0.00055 -0.00004 -0.00282 -0.00286 1.87241 A2 1.88675 -0.00047 -0.00005 -0.00242 -0.00247 1.88428 A3 1.93270 0.00042 0.00006 0.00176 0.00181 1.93451 A4 1.90319 -0.00048 -0.00002 -0.00197 -0.00200 1.90119 A5 1.93731 0.00065 0.00004 0.00348 0.00351 1.94082 A6 1.92708 0.00035 0.00001 0.00166 0.00167 1.92875 A7 2.14434 -0.00056 0.00008 -0.00067 -0.00074 2.14361 A8 2.02899 -0.00047 -0.00002 0.00067 0.00050 2.02949 A9 2.09564 0.00110 -0.00011 0.00498 0.00473 2.10037 A10 1.90015 0.00015 -0.00001 -0.00294 -0.00295 1.89720 A11 1.98507 0.00019 0.00015 0.00256 0.00267 1.98775 A12 1.94469 -0.00011 -0.00006 0.00340 0.00331 1.94799 A13 1.91984 -0.00079 0.00002 -0.00740 -0.00738 1.91247 A14 1.90901 -0.00031 -0.00004 -0.00222 -0.00224 1.90677 A15 1.80277 0.00085 -0.00006 0.00672 0.00664 1.80940 A16 1.88451 -0.00041 -0.00004 -0.00127 -0.00130 1.88321 A17 1.90703 -0.00056 0.00003 0.00017 0.00018 1.90721 A18 1.94676 0.00189 0.00008 0.00839 0.00847 1.95523 A19 1.86866 0.00006 -0.00003 -0.00506 -0.00509 1.86357 A20 1.92885 -0.00072 -0.00005 -0.00357 -0.00362 1.92522 A21 1.92588 -0.00034 0.00000 0.00077 0.00075 1.92663 A22 1.93918 0.00034 0.00006 0.00147 0.00153 1.94072 A23 1.92694 0.00068 -0.00003 0.00375 0.00371 1.93065 A24 1.93829 0.00035 0.00003 0.00149 0.00151 1.93980 A25 1.88873 -0.00052 -0.00003 -0.00249 -0.00252 1.88622 A26 1.88149 -0.00040 -0.00001 -0.00232 -0.00233 1.87915 A27 1.88736 -0.00051 -0.00003 -0.00223 -0.00226 1.88510 A28 1.97161 0.00502 0.00002 0.01405 0.01407 1.98568 A29 1.76636 0.00135 0.00008 0.00597 0.00605 1.77241 A30 1.88950 0.00637 -0.00001 0.02095 0.02094 1.91044 A31 1.75102 0.00456 -0.00007 0.02291 0.02283 1.77386 D1 -1.44323 -0.00032 0.00017 -0.01625 -0.01607 -1.45930 D2 1.51776 0.00025 -0.00016 0.01557 0.01539 1.53315 D3 0.63813 -0.00031 0.00018 -0.01639 -0.01619 0.62195 D4 -2.68406 0.00026 -0.00014 0.01543 0.01527 -2.66879 D5 2.75086 -0.00024 0.00018 -0.01544 -0.01524 2.73563 D6 -0.57133 0.00033 -0.00014 0.01638 0.01622 -0.55511 D7 3.03400 0.00011 -0.00036 -0.02203 -0.02237 3.01163 D8 -1.10184 -0.00066 -0.00024 -0.03203 -0.03225 -1.13409 D9 0.92712 0.00047 -0.00026 -0.01947 -0.01971 0.90740 D10 0.07965 -0.00031 -0.00003 -0.05457 -0.05461 0.02504 D11 2.22699 -0.00108 0.00009 -0.06457 -0.06449 2.16250 D12 -2.02724 0.00004 0.00007 -0.05201 -0.05196 -2.07919 D13 -2.18439 0.00089 -0.00049 0.00451 0.00399 -2.18040 D14 0.78196 0.00127 -0.00079 0.03478 0.03402 0.81599 D15 3.05933 0.00015 -0.00022 0.02266 0.02244 3.08177 D16 1.03268 0.00061 -0.00018 0.02927 0.02909 1.06177 D17 -1.10133 0.00017 -0.00026 0.02262 0.02236 -1.07897 D18 -1.08733 -0.00010 -0.00011 0.01508 0.01497 -1.07236 D19 -3.11397 0.00036 -0.00008 0.02169 0.02162 -3.09235 D20 1.03520 -0.00008 -0.00015 0.01503 0.01489 1.05008 D21 0.94887 -0.00037 -0.00018 0.01274 0.01254 0.96142 D22 -1.07777 0.00009 -0.00015 0.01935 0.01919 -1.05858 D23 3.07140 -0.00035 -0.00022 0.01270 0.01246 3.08386 D24 1.01902 0.00009 -0.00051 0.00638 0.00586 1.02488 D25 -1.08267 0.00018 -0.00043 0.00935 0.00892 -1.07375 D26 -3.12651 0.00079 -0.00040 0.01538 0.01499 -3.11152 D27 1.06081 0.00004 0.00006 0.00663 0.00669 1.06750 D28 -3.12669 0.00005 0.00005 0.00694 0.00700 -3.11969 D29 -1.03330 0.00009 0.00001 0.00759 0.00760 -1.02570 D30 -3.12575 0.00028 0.00003 0.00818 0.00820 -3.11755 D31 -1.03006 0.00030 0.00002 0.00849 0.00851 -1.02155 D32 1.06332 0.00033 -0.00002 0.00914 0.00911 1.07244 D33 -1.06233 -0.00030 -0.00004 0.00018 0.00014 -1.06218 D34 1.03337 -0.00029 -0.00005 0.00050 0.00045 1.03381 D35 3.12675 -0.00026 -0.00009 0.00114 0.00105 3.12780 D36 0.58008 0.00109 -0.00330 0.03868 0.03537 0.61545 D37 1.88619 0.00040 -0.00071 -0.01025 -0.01096 1.87523 Item Value Threshold Converged? Maximum Force 0.006366 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.172007 0.001800 NO RMS Displacement 0.040654 0.001200 NO Predicted change in Energy=-4.387098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226691 0.928522 1.843298 2 1 0 -1.085424 0.414203 2.288110 3 1 0 0.668851 0.534113 2.319935 4 1 0 -0.312864 1.988335 2.075824 5 6 0 -0.189042 0.719382 0.371157 6 1 0 -1.636640 -2.402157 -0.548207 7 6 0 0.411334 -0.492404 -0.258164 8 1 0 0.198138 -0.472929 -1.328935 9 6 0 1.916937 -0.621738 -0.038517 10 1 0 2.240585 -1.563502 -0.482106 11 1 0 2.120042 -0.691183 1.030372 12 6 0 2.685343 0.542110 -0.649994 13 1 0 2.390092 1.489301 -0.199320 14 1 0 3.755932 0.415798 -0.499579 15 1 0 2.501896 0.614405 -1.721963 16 8 0 -0.876425 1.587517 -0.364486 17 8 0 -1.870411 0.948732 -1.277020 18 1 0 -2.169749 0.198041 -0.742839 19 8 0 -0.121750 -1.706085 0.310914 20 8 0 -1.538521 -1.732030 0.134366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095356 0.000000 3 H 1.088456 1.758656 0.000000 4 H 1.088438 1.766297 1.771473 0.000000 5 C 1.487399 2.138070 2.137298 2.128725 0.000000 6 H 4.335974 4.034899 4.707782 5.283402 3.561568 7 C 2.615769 3.089616 2.786870 3.482245 1.491616 8 H 3.493939 3.939232 3.814441 4.232178 2.112303 9 C 3.246486 3.937072 2.907921 4.031741 2.530134 10 H 4.207748 4.758965 3.836897 5.067412 3.441323 11 H 2.965038 3.616462 2.295709 3.767204 2.784982 12 C 3.853020 4.781998 3.589817 4.302430 3.055530 13 H 3.366647 4.407080 3.197139 3.568093 2.751390 14 H 4.649005 5.586586 4.182550 5.065637 4.051316 15 H 4.500549 5.384202 4.438856 4.922779 3.410765 16 O 2.393896 2.908026 3.271644 2.536409 1.329408 17 O 3.526840 3.689454 4.422425 3.840350 2.365605 18 H 3.316200 3.226319 4.189413 3.820738 2.331520 19 O 3.049650 3.055093 3.111223 4.098802 2.427148 20 O 3.423431 3.074122 3.845076 4.371797 2.808306 6 7 8 9 10 6 H 0.000000 7 C 2.815222 0.000000 8 H 2.774503 1.091963 0.000000 9 C 4.007191 1.527027 2.154436 0.000000 10 H 3.967440 2.131563 2.465372 1.090156 0.000000 11 H 4.419502 2.149307 3.050849 1.090228 1.750160 12 C 5.230546 2.528808 2.770822 1.522792 2.158611 13 H 5.610680 2.801089 3.151355 2.169382 3.069516 14 H 6.084658 3.474111 3.759730 2.161241 2.492832 15 H 5.254030 2.781760 2.577609 2.168921 2.519685 16 O 4.065609 2.448612 2.516006 3.576302 4.433792 17 O 3.437189 2.884666 2.510519 4.283021 4.882980 18 H 2.661412 2.715440 2.529941 4.227187 4.756266 19 O 1.875499 1.442584 2.076561 2.335413 2.495964 20 O 0.961563 2.343648 2.596646 3.633569 3.832764 11 12 13 14 15 11 H 0.000000 12 C 2.159677 0.000000 13 H 2.517851 1.089702 0.000000 14 H 2.498457 1.088458 1.762976 0.000000 15 H 3.070133 1.089953 1.759655 1.762463 0.000000 16 O 4.014588 3.722981 3.272164 4.780158 3.768653 17 O 4.892555 4.616644 4.427814 5.704750 4.407587 18 H 4.726236 4.868155 4.770211 5.934669 4.791275 19 O 2.563841 3.722566 4.096361 4.493963 4.049788 20 O 3.907847 4.860860 5.091396 5.748589 5.027593 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.935583 0.968756 0.000000 19 O 3.445797 3.553505 2.988376 0.000000 20 O 3.421494 3.047728 2.212039 1.427964 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229873 -0.796786 1.903804 2 1 0 1.089972 -0.255872 2.313006 3 1 0 -0.665004 -0.364247 2.347474 4 1 0 0.309711 -1.837326 2.212996 5 6 0 0.197801 -0.694974 0.420240 6 1 0 1.664737 2.344126 -0.718506 7 6 0 -0.394220 0.470915 -0.297489 8 1 0 -0.177883 0.372608 -1.363283 9 6 0 -1.899774 0.623507 -0.092955 10 1 0 -2.217069 1.532182 -0.604885 11 1 0 -2.105750 0.771462 0.967366 12 6 0 -2.672492 -0.577779 -0.620890 13 1 0 -2.383643 -1.491207 -0.101596 14 1 0 -3.742846 -0.435438 -0.483701 15 1 0 -2.486180 -0.728701 -1.684144 16 8 0 0.882793 -1.617743 -0.248047 17 8 0 1.882920 -1.052004 -1.201176 18 1 0 2.184619 -0.266013 -0.721921 19 8 0 0.143573 1.720015 0.183736 20 8 0 1.560990 1.725872 0.010605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7225605 1.3165070 1.0532288 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 508.2871449040 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 = 508.2750443308 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.022837 -0.005340 -0.000673 Ang= 2.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 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) = -497.843962398 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178150 -0.000193546 -0.000033731 2 1 -0.000177368 -0.000188421 0.000210996 3 1 0.000330570 -0.000344662 0.000070574 4 1 -0.000059544 0.000367424 0.000078635 5 6 -0.002228173 0.001542695 -0.000649257 6 1 0.000496803 -0.000695599 -0.000875890 7 6 -0.001062202 -0.001973091 -0.000105400 8 1 -0.000256193 0.000060896 -0.000548689 9 6 0.000216179 0.000272990 -0.000182351 10 1 0.000072860 -0.000365643 -0.000174298 11 1 -0.000039774 -0.000042161 0.000527114 12 6 -0.000406538 -0.000116274 0.000123698 13 1 -0.000003455 0.000359451 0.000081982 14 1 0.000267852 -0.000185719 0.000104307 15 1 -0.000075658 0.000097628 -0.000372620 16 8 0.006726881 0.002359499 0.004907027 17 8 -0.004252425 -0.004491908 -0.003697300 18 1 -0.000538715 -0.000311627 0.000409587 19 8 -0.000200423 0.000760255 -0.000012202 20 8 0.001367475 0.003087812 0.000137818 ------------------------------------------------------------------- Cartesian Forces: Max 0.006726881 RMS 0.001611714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007254265 RMS 0.001439644 Search for a local minimum. Step number 5 out of a maximum of 97 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 5 DE= -2.08D-04 DEPred=-4.39D-04 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.48D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00318 0.00374 0.00634 0.00800 Eigenvalues --- 0.00902 0.01180 0.01352 0.03528 0.04590 Eigenvalues --- 0.04785 0.05163 0.05471 0.05517 0.05667 Eigenvalues --- 0.07242 0.07328 0.08194 0.08226 0.12104 Eigenvalues --- 0.14546 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16043 0.17522 0.19912 Eigenvalues --- 0.21862 0.24621 0.24834 0.25729 0.28470 Eigenvalues --- 0.29097 0.31493 0.32425 0.33057 0.33504 Eigenvalues --- 0.34022 0.34071 0.34116 0.34157 0.34174 Eigenvalues --- 0.34209 0.34259 0.35103 0.37206 0.47888 Eigenvalues --- 0.50743 0.52898 0.611731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.67133030D-04 EMin= 2.47698672D-03 Quartic linear search produced a step of -0.33985. Iteration 1 RMS(Cart)= 0.03729883 RMS(Int)= 0.00059251 Iteration 2 RMS(Cart)= 0.00067464 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000847 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06992 0.00031 -0.00106 0.00209 0.00102 2.07094 R2 2.05688 0.00043 -0.00076 0.00167 0.00091 2.05779 R3 2.05685 0.00038 -0.00091 0.00189 0.00098 2.05783 R4 2.81078 0.00027 -0.00275 0.00533 0.00258 2.81336 R5 2.81875 -0.00032 -0.00400 0.00671 0.00270 2.82145 R6 2.51222 -0.00349 -0.00035 -0.00385 -0.00421 2.50801 R7 1.81709 0.00106 -0.00166 0.00321 0.00155 1.81864 R8 2.06351 0.00059 -0.00106 0.00278 0.00173 2.06524 R9 2.88566 0.00005 -0.00408 0.00753 0.00345 2.88912 R10 2.72609 -0.00356 -0.00092 -0.00524 -0.00616 2.71993 R11 2.06010 0.00041 -0.00096 0.00201 0.00105 2.06115 R12 2.06023 0.00051 -0.00085 0.00206 0.00121 2.06145 R13 2.87766 0.00003 -0.00302 0.00534 0.00231 2.87997 R14 2.05924 0.00035 -0.00087 0.00181 0.00094 2.06018 R15 2.05689 0.00030 -0.00098 0.00186 0.00088 2.05776 R16 2.05971 0.00039 -0.00100 0.00209 0.00108 2.06080 R17 2.82119 0.00725 0.00000 0.00000 0.00000 2.82119 R18 1.83068 0.00063 -0.00105 0.00138 0.00033 1.83101 R19 2.69846 -0.00180 -0.00095 -0.00416 -0.00511 2.69335 A1 1.87241 -0.00005 0.00097 -0.00255 -0.00157 1.87083 A2 1.88428 -0.00002 0.00084 -0.00129 -0.00045 1.88383 A3 1.93451 0.00013 -0.00062 0.00138 0.00077 1.93527 A4 1.90119 0.00014 0.00068 -0.00064 0.00004 1.90123 A5 1.94082 -0.00026 -0.00119 0.00129 0.00010 1.94092 A6 1.92875 0.00006 -0.00057 0.00159 0.00102 1.92977 A7 2.14361 0.00069 0.00025 -0.00069 -0.00044 2.14316 A8 2.02949 0.00168 -0.00017 0.00351 0.00334 2.03283 A9 2.10037 -0.00243 -0.00161 -0.00374 -0.00534 2.09503 A10 1.89720 0.00011 0.00100 -0.00347 -0.00248 1.89472 A11 1.98775 0.00060 -0.00091 0.00431 0.00342 1.99117 A12 1.94799 -0.00180 -0.00112 -0.00508 -0.00622 1.94178 A13 1.91247 -0.00016 0.00251 -0.00204 0.00047 1.91294 A14 1.90677 -0.00020 0.00076 -0.00358 -0.00285 1.90392 A15 1.80940 0.00144 -0.00226 0.01000 0.00776 1.81716 A16 1.88321 -0.00001 0.00044 -0.00104 -0.00060 1.88261 A17 1.90721 -0.00004 -0.00006 -0.00046 -0.00052 1.90669 A18 1.95523 -0.00010 -0.00288 0.00529 0.00242 1.95765 A19 1.86357 0.00000 0.00173 -0.00320 -0.00146 1.86210 A20 1.92522 0.00006 0.00123 -0.00192 -0.00069 1.92453 A21 1.92663 0.00010 -0.00025 0.00088 0.00063 1.92726 A22 1.94072 0.00021 -0.00052 0.00158 0.00106 1.94177 A23 1.93065 -0.00029 -0.00126 0.00183 0.00057 1.93122 A24 1.93980 0.00009 -0.00051 0.00120 0.00069 1.94049 A25 1.88622 0.00003 0.00086 -0.00171 -0.00086 1.88536 A26 1.87915 -0.00011 0.00079 -0.00180 -0.00100 1.87815 A27 1.88510 0.00008 0.00077 -0.00135 -0.00058 1.88452 A28 1.98568 -0.00518 -0.00478 -0.00356 -0.00834 1.97734 A29 1.77241 0.00021 -0.00206 0.00457 0.00251 1.77492 A30 1.91044 -0.00658 -0.00712 0.00099 -0.00613 1.90431 A31 1.77386 -0.00108 -0.00776 0.01346 0.00570 1.77956 D1 -1.45930 0.00039 0.00546 0.00296 0.00843 -1.45087 D2 1.53315 -0.00025 -0.00523 -0.00434 -0.00958 1.52357 D3 0.62195 0.00024 0.00550 0.00151 0.00702 0.62897 D4 -2.66879 -0.00040 -0.00519 -0.00579 -0.01099 -2.67978 D5 2.73563 0.00028 0.00518 0.00264 0.00783 2.74346 D6 -0.55511 -0.00036 -0.00551 -0.00466 -0.01018 -0.56529 D7 3.01163 -0.00006 0.00760 0.00799 0.01561 3.02725 D8 -1.13409 0.00024 0.01096 0.00574 0.01672 -1.11737 D9 0.90740 0.00124 0.00670 0.01791 0.02461 0.93202 D10 0.02504 0.00025 0.01856 0.01496 0.03351 0.05855 D11 2.16250 0.00055 0.02192 0.01271 0.03462 2.19712 D12 -2.07919 0.00155 0.01766 0.02489 0.04251 -2.03668 D13 -2.18040 0.00120 -0.00135 0.02752 0.02617 -2.15423 D14 0.81599 0.00085 -0.01156 0.02068 0.00911 0.82509 D15 3.08177 -0.00045 -0.00763 0.00791 0.00029 3.08206 D16 1.06177 -0.00043 -0.00989 0.01250 0.00262 1.06439 D17 -1.07897 -0.00045 -0.00760 0.00813 0.00054 -1.07843 D18 -1.07236 0.00000 -0.00509 0.00490 -0.00019 -1.07254 D19 -3.09235 0.00002 -0.00735 0.00949 0.00214 -3.09021 D20 1.05008 0.00000 -0.00506 0.00513 0.00006 1.05015 D21 0.96142 0.00045 -0.00426 0.00505 0.00079 0.96221 D22 -1.05858 0.00048 -0.00652 0.00964 0.00312 -1.05546 D23 3.08386 0.00046 -0.00424 0.00528 0.00104 3.08490 D24 1.02488 -0.00050 -0.00199 -0.00566 -0.00763 1.01725 D25 -1.07375 0.00063 -0.00303 0.00426 0.00122 -1.07253 D26 -3.11152 0.00015 -0.00509 0.00307 -0.00203 -3.11356 D27 1.06750 0.00004 -0.00227 0.00552 0.00324 1.07074 D28 -3.11969 0.00002 -0.00238 0.00562 0.00324 -3.11645 D29 -1.02570 -0.00002 -0.00258 0.00593 0.00334 -1.02236 D30 -3.11755 0.00000 -0.00279 0.00640 0.00361 -3.11394 D31 -1.02155 -0.00002 -0.00289 0.00650 0.00361 -1.01794 D32 1.07244 -0.00006 -0.00310 0.00681 0.00371 1.07615 D33 -1.06218 0.00010 -0.00005 0.00182 0.00177 -1.06041 D34 1.03381 0.00008 -0.00015 0.00193 0.00178 1.03559 D35 3.12780 0.00004 -0.00036 0.00223 0.00188 3.12968 D36 0.61545 0.00067 -0.01202 0.03885 0.02683 0.64228 D37 1.87523 -0.00029 0.00372 -0.06963 -0.06591 1.80933 Item Value Threshold Converged? Maximum Force 0.006583 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.146171 0.001800 NO RMS Displacement 0.037272 0.001200 NO Predicted change in Energy=-1.952692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219819 0.940510 1.834832 2 1 0 -1.066711 0.415713 2.291286 3 1 0 0.685505 0.562855 2.307643 4 1 0 -0.320812 2.000831 2.061420 5 6 0 -0.190387 0.720764 0.362669 6 1 0 -1.645472 -2.324807 -0.616133 7 6 0 0.416072 -0.492190 -0.261942 8 1 0 0.207915 -0.472068 -1.334624 9 6 0 1.922040 -0.624575 -0.034066 10 1 0 2.245766 -1.567571 -0.476345 11 1 0 2.118731 -0.696782 1.036493 12 6 0 2.699653 0.537411 -0.640475 13 1 0 2.408170 1.486194 -0.189489 14 1 0 3.769508 0.405634 -0.486222 15 1 0 2.521228 0.613585 -1.713606 16 8 0 -0.904200 1.561669 -0.375412 17 8 0 -1.908639 0.878821 -1.243511 18 1 0 -2.201353 0.153290 -0.671891 19 8 0 -0.131529 -1.698276 0.301216 20 8 0 -1.544034 -1.702580 0.111003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095896 0.000000 3 H 1.088938 1.758460 0.000000 4 H 1.088955 1.766863 1.772308 0.000000 5 C 1.488764 2.140226 2.138936 2.131042 0.000000 6 H 4.324582 4.037140 4.724459 5.256915 3.514374 7 C 2.617909 3.088998 2.790785 3.486569 1.493047 8 H 3.496253 3.944624 3.816447 4.234135 2.112415 9 C 3.244970 3.927098 2.902173 4.039085 2.535683 10 H 4.208458 4.750337 3.837150 5.075537 3.446051 11 H 2.964268 3.599888 2.292737 3.778751 2.792043 12 C 3.848760 4.774467 3.570551 4.308717 3.064678 13 H 3.361841 4.401701 3.171087 3.574743 2.764645 14 H 4.646301 5.577066 4.164309 5.076008 4.062105 15 H 4.495735 5.380671 4.420735 4.924679 3.416908 16 O 2.395704 2.907044 3.274688 2.543887 1.327182 17 O 3.511711 3.663073 4.409094 3.834406 2.357368 18 H 3.290874 3.183818 4.168851 3.797477 2.331593 19 O 3.053353 3.050228 3.131454 4.100919 2.420536 20 O 3.422141 3.077115 3.863712 4.360694 2.787165 6 7 8 9 10 6 H 0.000000 7 C 2.780989 0.000000 8 H 2.717335 1.092877 0.000000 9 C 3.994588 1.528854 2.157066 0.000000 10 H 3.966696 2.133118 2.467712 1.090711 0.000000 11 H 4.421636 2.151009 3.053508 1.090870 1.750169 12 C 5.203172 2.533398 2.776626 1.524016 2.159607 13 H 5.580122 2.808506 3.160260 2.171595 3.071505 14 H 6.065822 3.478782 3.764982 2.163080 2.493076 15 H 5.215360 2.785991 2.583348 2.170927 2.522724 16 O 3.963852 2.444244 2.508580 3.589403 4.441240 17 O 3.275071 2.871834 2.512570 4.289180 4.881850 18 H 2.540291 2.726833 2.575823 4.244322 4.772470 19 O 1.877790 1.439325 2.072385 2.341451 2.504639 20 O 0.962384 2.333698 2.583277 3.632741 3.837419 11 12 13 14 15 11 H 0.000000 12 C 2.161694 0.000000 13 H 2.520355 1.090201 0.000000 14 H 2.501809 1.088921 1.763208 0.000000 15 H 3.072802 1.090527 1.759875 1.762929 0.000000 16 O 4.028919 3.755945 3.318442 4.815833 3.797787 17 O 4.888829 4.660104 4.484941 5.747934 4.462629 18 H 4.722746 4.916137 4.822556 5.979075 4.857965 19 O 2.570465 3.728360 4.102646 4.501620 4.054791 20 O 3.909476 4.857073 5.087090 5.747606 5.021969 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.937533 0.968931 0.000000 19 O 3.417906 3.490806 2.942687 0.000000 20 O 3.361741 2.937903 2.118784 1.425261 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202084 -0.886380 1.867181 2 1 0 1.050058 -0.354095 2.312831 3 1 0 -0.703608 -0.483745 2.318173 4 1 0 0.290544 -1.939048 2.131541 5 6 0 0.187890 -0.717981 0.388040 6 1 0 1.681730 2.277384 -0.682968 7 6 0 -0.400947 0.478153 -0.284063 8 1 0 -0.183495 0.418532 -1.353427 9 6 0 -1.907490 0.632880 -0.074822 10 1 0 -2.217913 1.562896 -0.552691 11 1 0 -2.112941 0.744368 0.990709 12 6 0 -2.691180 -0.542083 -0.647462 13 1 0 -2.413131 -1.477268 -0.160988 14 1 0 -3.761001 -0.394726 -0.507760 15 1 0 -2.504009 -0.657451 -1.715595 16 8 0 0.899847 -1.590999 -0.313652 17 8 0 1.918667 -0.948605 -1.195756 18 1 0 2.213481 -0.206370 -0.647122 19 8 0 0.153572 1.697883 0.241698 20 8 0 1.567681 1.681970 0.064467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7681594 1.3047260 1.0556917 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 509.3361697569 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 = 509.3240282604 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-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.020121 0.003641 0.000267 Ang= -2.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 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) = -497.844092545 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127685 -0.000352950 -0.000152589 2 1 -0.000047896 -0.000037494 -0.000059862 3 1 0.000146146 -0.000141048 -0.000079159 4 1 -0.000035134 0.000031350 -0.000121013 5 6 -0.000252560 0.001000753 0.000342333 6 1 0.000711698 -0.000534512 -0.000391679 7 6 0.000095769 0.000314929 -0.000754148 8 1 0.000062953 0.000315251 -0.000110357 9 6 -0.000566685 0.000000990 0.000020412 10 1 -0.000075440 -0.000061474 -0.000096265 11 1 -0.000071447 0.000112946 0.000158429 12 6 -0.000793599 -0.000104565 0.000129555 13 1 -0.000040488 0.000020831 0.000054009 14 1 -0.000068389 -0.000278021 0.000123634 15 1 -0.000075511 -0.000055401 -0.000006446 16 8 0.005677280 0.003131092 0.004530572 17 8 -0.005421829 -0.003037976 -0.005121894 18 1 0.000398019 0.000025641 0.000396478 19 8 0.000268822 -0.000791577 0.000273010 20 8 -0.000039394 0.000441235 0.000864981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005677280 RMS 0.001493113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007506608 RMS 0.000938932 Search for a local minimum. Step number 6 out of a maximum of 97 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 4 5 6 DE= -1.30D-04 DEPred=-1.95D-04 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.2426D-01 3.3152D-01 Trust test= 6.66D-01 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00317 0.00395 0.00603 0.00799 Eigenvalues --- 0.00934 0.01213 0.01365 0.03517 0.04449 Eigenvalues --- 0.04781 0.04933 0.05466 0.05510 0.06220 Eigenvalues --- 0.07234 0.07318 0.08216 0.08392 0.12128 Eigenvalues --- 0.15540 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16045 0.16598 0.19281 0.19790 Eigenvalues --- 0.22007 0.24338 0.24925 0.25577 0.28940 Eigenvalues --- 0.29544 0.31207 0.32430 0.33371 0.33729 Eigenvalues --- 0.34023 0.34083 0.34118 0.34157 0.34177 Eigenvalues --- 0.34210 0.34269 0.35381 0.38893 0.48746 Eigenvalues --- 0.50804 0.52688 0.605241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.85656322D-05 EMin= 2.52262485D-03 Quartic linear search produced a step of -0.26381. Iteration 1 RMS(Cart)= 0.01453717 RMS(Int)= 0.00006864 Iteration 2 RMS(Cart)= 0.00009482 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07094 0.00003 -0.00027 0.00057 0.00030 2.07125 R2 2.05779 0.00014 -0.00024 0.00074 0.00050 2.05830 R3 2.05783 0.00001 -0.00026 0.00052 0.00027 2.05809 R4 2.81336 -0.00049 -0.00068 0.00020 -0.00048 2.81288 R5 2.82145 0.00015 -0.00071 0.00146 0.00074 2.82219 R6 2.50801 -0.00017 0.00111 -0.00238 -0.00127 2.50674 R7 1.81864 0.00057 -0.00041 0.00154 0.00113 1.81977 R8 2.06524 0.00010 -0.00046 0.00106 0.00061 2.06585 R9 2.88912 -0.00158 -0.00091 -0.00211 -0.00302 2.88609 R10 2.71993 0.00068 0.00162 -0.00208 -0.00046 2.71947 R11 2.06115 0.00007 -0.00028 0.00068 0.00040 2.06154 R12 2.06145 0.00014 -0.00032 0.00089 0.00057 2.06202 R13 2.87997 -0.00094 -0.00061 -0.00110 -0.00171 2.87827 R14 2.06018 0.00005 -0.00025 0.00058 0.00033 2.06052 R15 2.05776 -0.00002 -0.00023 0.00042 0.00018 2.05795 R16 2.06080 0.00002 -0.00029 0.00058 0.00030 2.06109 R17 2.82119 0.00751 0.00000 0.00000 0.00000 2.82119 R18 1.83101 0.00010 -0.00009 0.00034 0.00026 1.83127 R19 2.69335 -0.00073 0.00135 -0.00375 -0.00240 2.69095 A1 1.87083 0.00011 0.00042 -0.00040 0.00002 1.87085 A2 1.88383 0.00009 0.00012 0.00021 0.00033 1.88416 A3 1.93527 -0.00006 -0.00020 0.00010 -0.00010 1.93517 A4 1.90123 0.00018 -0.00001 0.00088 0.00087 1.90210 A5 1.94092 -0.00018 -0.00003 -0.00082 -0.00085 1.94007 A6 1.92977 -0.00012 -0.00027 0.00005 -0.00021 1.92956 A7 2.14316 -0.00092 0.00012 -0.00202 -0.00190 2.14127 A8 2.03283 0.00051 -0.00088 0.00369 0.00281 2.03564 A9 2.09503 0.00044 0.00141 -0.00126 0.00015 2.09518 A10 1.89472 -0.00006 0.00065 0.00030 0.00095 1.89567 A11 1.99117 -0.00068 -0.00090 -0.00258 -0.00349 1.98768 A12 1.94178 0.00133 0.00164 0.00081 0.00244 1.94422 A13 1.91294 0.00038 -0.00012 0.00046 0.00034 1.91328 A14 1.90392 0.00041 0.00075 0.00388 0.00464 1.90856 A15 1.81716 -0.00136 -0.00205 -0.00263 -0.00468 1.81249 A16 1.88261 0.00015 0.00016 -0.00010 0.00006 1.88266 A17 1.90669 0.00020 0.00014 -0.00023 -0.00010 1.90659 A18 1.95765 -0.00073 -0.00064 -0.00157 -0.00220 1.95544 A19 1.86210 -0.00005 0.00039 0.00055 0.00094 1.86304 A20 1.92453 0.00028 0.00018 0.00087 0.00105 1.92559 A21 1.92726 0.00018 -0.00017 0.00056 0.00039 1.92765 A22 1.94177 0.00003 -0.00028 0.00084 0.00056 1.94233 A23 1.93122 -0.00042 -0.00015 -0.00181 -0.00196 1.92926 A24 1.94049 -0.00005 -0.00018 0.00021 0.00002 1.94051 A25 1.88536 0.00019 0.00023 0.00033 0.00055 1.88592 A26 1.87815 0.00006 0.00026 0.00010 0.00036 1.87851 A27 1.88452 0.00021 0.00015 0.00039 0.00054 1.88506 A28 1.97734 0.00057 0.00220 -0.00339 -0.00118 1.97615 A29 1.77492 -0.00099 -0.00066 -0.00291 -0.00358 1.77134 A30 1.90431 0.00108 0.00162 -0.00166 -0.00005 1.90426 A31 1.77956 -0.00143 -0.00150 -0.00394 -0.00544 1.77412 D1 -1.45087 -0.00011 -0.00222 -0.00229 -0.00452 -1.45539 D2 1.52357 0.00011 0.00253 0.00038 0.00292 1.52648 D3 0.62897 -0.00013 -0.00185 -0.00326 -0.00512 0.62385 D4 -2.67978 0.00009 0.00290 -0.00059 0.00232 -2.67746 D5 2.74346 -0.00011 -0.00207 -0.00266 -0.00473 2.73873 D6 -0.56529 0.00011 0.00269 0.00002 0.00271 -0.56258 D7 3.02725 0.00024 -0.00412 -0.00418 -0.00831 3.01894 D8 -1.11737 0.00023 -0.00441 -0.00513 -0.00955 -1.12692 D9 0.93202 -0.00104 -0.00649 -0.00967 -0.01617 0.91585 D10 0.05855 0.00001 -0.00884 -0.00740 -0.01623 0.04232 D11 2.19712 -0.00001 -0.00913 -0.00835 -0.01747 2.17965 D12 -2.03668 -0.00127 -0.01122 -0.01288 -0.02409 -2.06077 D13 -2.15423 -0.00016 -0.00691 0.00846 0.00155 -2.15268 D14 0.82509 -0.00008 -0.00240 0.01096 0.00856 0.83366 D15 3.08206 0.00026 -0.00008 0.00837 0.00830 3.09036 D16 1.06439 0.00013 -0.00069 0.00790 0.00721 1.07160 D17 -1.07843 0.00025 -0.00014 0.00841 0.00827 -1.07016 D18 -1.07254 0.00000 0.00005 0.00730 0.00735 -1.06519 D19 -3.09021 -0.00013 -0.00056 0.00683 0.00626 -3.08395 D20 1.05015 -0.00001 -0.00002 0.00734 0.00732 1.05747 D21 0.96221 -0.00007 -0.00021 0.01063 0.01041 0.97262 D22 -1.05546 -0.00020 -0.00082 0.01015 0.00933 -1.04614 D23 3.08490 -0.00008 -0.00027 0.01066 0.01038 3.09529 D24 1.01725 0.00086 0.00201 0.01796 0.01997 1.03722 D25 -1.07253 -0.00016 -0.00032 0.01458 0.01425 -1.05828 D26 -3.11356 -0.00009 0.00054 0.01363 0.01417 -3.09939 D27 1.07074 0.00003 -0.00085 0.00634 0.00549 1.07623 D28 -3.11645 0.00001 -0.00085 0.00610 0.00525 -3.11120 D29 -1.02236 -0.00003 -0.00088 0.00552 0.00464 -1.01772 D30 -3.11394 -0.00007 -0.00095 0.00577 0.00482 -3.10912 D31 -1.01794 -0.00008 -0.00095 0.00553 0.00458 -1.01336 D32 1.07615 -0.00013 -0.00098 0.00495 0.00397 1.08012 D33 -1.06041 0.00015 -0.00047 0.00733 0.00687 -1.05354 D34 1.03559 0.00014 -0.00047 0.00709 0.00662 1.04221 D35 3.12968 0.00009 -0.00049 0.00651 0.00602 3.13569 D36 0.64228 -0.00022 -0.00708 0.00809 0.00102 0.64330 D37 1.80933 0.00015 0.01739 -0.02387 -0.00649 1.80284 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.052025 0.001800 NO RMS Displacement 0.014564 0.001200 NO Predicted change in Energy=-5.137844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220509 0.939874 1.833755 2 1 0 -1.074808 0.423778 2.286697 3 1 0 0.679267 0.550932 2.308619 4 1 0 -0.310480 2.001200 2.060959 5 6 0 -0.188424 0.721412 0.361714 6 1 0 -1.620910 -2.349941 -0.609471 7 6 0 0.412730 -0.496142 -0.260009 8 1 0 0.201733 -0.480655 -1.332541 9 6 0 1.917718 -0.626401 -0.035188 10 1 0 2.242522 -1.567652 -0.480903 11 1 0 2.116298 -0.700387 1.035209 12 6 0 2.688960 0.539431 -0.640081 13 1 0 2.399563 1.485687 -0.182070 14 1 0 3.759764 0.406666 -0.492723 15 1 0 2.503662 0.620843 -1.711822 16 8 0 -0.886261 1.570687 -0.380842 17 8 0 -1.896027 0.899182 -1.251603 18 1 0 -2.199709 0.180821 -0.676430 19 8 0 -0.126872 -1.700032 0.314829 20 8 0 -1.536581 -1.720872 0.114748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096056 0.000000 3 H 1.089205 1.758814 0.000000 4 H 1.089095 1.767319 1.773193 0.000000 5 C 1.488510 2.140052 2.138315 2.130772 0.000000 6 H 4.330515 4.047163 4.713929 5.270754 3.525397 7 C 2.616674 3.089455 2.786621 3.485203 1.493440 8 H 3.495944 3.942897 3.814480 4.235305 2.113691 9 C 3.243175 3.930552 2.900570 4.032739 2.531791 10 H 4.208545 4.757108 3.835830 5.071053 3.443736 11 H 2.964591 3.607371 2.291818 3.773591 2.790493 12 C 3.839952 4.769209 3.568450 4.292904 3.052221 13 H 3.350558 4.392462 3.168078 3.555456 2.752725 14 H 4.641054 5.576608 4.166268 5.062679 4.051829 15 H 4.482634 5.369585 4.415569 4.904962 3.399558 16 O 2.396996 2.909762 3.274748 2.545438 1.326511 17 O 3.511190 3.663329 4.407788 3.834249 2.355908 18 H 3.285487 3.178765 4.163652 3.791604 2.327068 19 O 3.047131 3.049166 3.113181 4.096559 2.422680 20 O 3.430248 3.087089 3.857997 4.375486 2.800584 6 7 8 9 10 6 H 0.000000 7 C 2.773875 0.000000 8 H 2.709074 1.093199 0.000000 9 C 3.977723 1.527253 2.156148 0.000000 10 H 3.943934 2.131916 2.464076 1.090922 0.000000 11 H 4.403717 2.149756 3.052881 1.091172 1.751193 12 C 5.188871 2.529445 2.776036 1.523114 2.159732 13 H 5.573053 2.807352 3.165524 2.171328 3.071944 14 H 6.046830 3.474457 3.761943 2.160948 2.489998 15 H 5.201233 2.779822 2.579928 2.170265 2.524453 16 O 3.995410 2.444127 2.509475 3.578962 4.432659 17 O 3.323375 2.874116 2.512190 4.283892 4.879225 18 H 2.596968 2.730663 2.575840 4.244526 4.777949 19 O 1.873195 1.439083 2.075738 2.335711 2.502947 20 O 0.962981 2.332428 2.579635 3.626642 3.828825 11 12 13 14 15 11 H 0.000000 12 C 2.161409 0.000000 13 H 2.518120 1.090378 0.000000 14 H 2.502224 1.089019 1.763785 0.000000 15 H 3.072764 1.090684 1.760378 1.763481 0.000000 16 O 4.022230 3.730000 3.292928 4.790930 3.763680 17 O 4.887421 4.639557 4.465421 5.727691 4.432442 18 H 4.725902 4.901939 4.806284 5.966579 4.836047 19 O 2.559306 3.722359 4.096167 4.494024 4.051356 20 O 3.902841 4.851179 5.085602 5.739922 5.014335 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.935005 0.969066 0.000000 19 O 3.429027 3.512767 2.969318 0.000000 20 O 3.391590 2.976709 2.163824 1.423990 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206627 -0.858341 1.878187 2 1 0 1.061442 -0.327854 2.313176 3 1 0 -0.693824 -0.438897 2.324977 4 1 0 0.285097 -1.907932 2.158060 5 6 0 0.189576 -0.712280 0.396959 6 1 0 1.657998 2.295331 -0.710489 7 6 0 -0.395136 0.478276 -0.289375 8 1 0 -0.174763 0.408268 -1.357840 9 6 0 -1.900840 0.632193 -0.085248 10 1 0 -2.213254 1.553103 -0.579651 11 1 0 -2.108255 0.760417 0.978329 12 6 0 -2.677053 -0.555397 -0.639321 13 1 0 -2.400197 -1.480401 -0.132721 14 1 0 -3.747896 -0.406469 -0.508640 15 1 0 -2.482973 -0.690992 -1.703998 16 8 0 0.886373 -1.602936 -0.296466 17 8 0 1.909792 -0.983658 -1.189708 18 1 0 2.214752 -0.240478 -0.647700 19 8 0 0.150063 1.704362 0.230654 20 8 0 1.561625 1.703381 0.042930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7510560 1.3137816 1.0562094 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 509.2513727999 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 = 509.2392222255 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006798 -0.000416 -0.000005 Ang= 0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 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) = -497.844141022 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005386 -0.000207538 -0.000055424 2 1 0.000069177 0.000023637 -0.000054785 3 1 -0.000045360 -0.000044547 -0.000105658 4 1 -0.000009702 -0.000066280 -0.000068336 5 6 -0.000446520 0.000405672 0.000229247 6 1 -0.000017860 0.000051513 0.000105326 7 6 0.000230808 -0.000204350 -0.000044967 8 1 -0.000110465 -0.000000327 0.000187379 9 6 0.000060150 0.000117792 -0.000104019 10 1 -0.000026008 0.000091670 0.000012026 11 1 -0.000048367 0.000076138 -0.000057980 12 6 -0.000068350 -0.000013359 0.000071478 13 1 0.000019797 -0.000102863 -0.000028005 14 1 -0.000045918 -0.000032890 -0.000000882 15 1 -0.000017062 -0.000029123 0.000090835 16 8 0.006161145 0.003694314 0.004825355 17 8 -0.005775260 -0.003994100 -0.004648507 18 1 -0.000021285 -0.000001006 -0.000182781 19 8 0.000610738 0.000135888 -0.000002486 20 8 -0.000525042 0.000099760 -0.000167816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006161145 RMS 0.001566754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008534908 RMS 0.000925754 Search for a local minimum. Step number 7 out of a maximum of 97 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 4 5 6 7 DE= -4.85D-05 DEPred=-5.14D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 5.5756D-01 1.8108D-01 Trust test= 9.44D-01 RLast= 6.04D-02 DXMaxT set to 3.32D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00249 0.00311 0.00404 0.00619 0.00796 Eigenvalues --- 0.00912 0.01154 0.01423 0.03533 0.04581 Eigenvalues --- 0.04801 0.04968 0.05463 0.05522 0.06261 Eigenvalues --- 0.07235 0.07318 0.08191 0.08560 0.12113 Eigenvalues --- 0.15537 0.15975 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16057 0.16667 0.19612 0.19759 Eigenvalues --- 0.21902 0.23405 0.24940 0.25761 0.28947 Eigenvalues --- 0.29792 0.31534 0.32646 0.33402 0.33678 Eigenvalues --- 0.34024 0.34074 0.34117 0.34159 0.34186 Eigenvalues --- 0.34210 0.34264 0.35585 0.39548 0.49504 Eigenvalues --- 0.51045 0.52754 0.604441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.53870102D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96590 0.03410 Iteration 1 RMS(Cart)= 0.00559883 RMS(Int)= 0.00003077 Iteration 2 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07125 -0.00009 -0.00001 -0.00018 -0.00019 2.07106 R2 2.05830 -0.00007 -0.00002 -0.00009 -0.00011 2.05819 R3 2.05809 -0.00008 -0.00001 -0.00016 -0.00017 2.05793 R4 2.81288 -0.00032 0.00002 -0.00090 -0.00088 2.81200 R5 2.82219 -0.00015 -0.00003 -0.00006 -0.00008 2.82211 R6 2.50674 -0.00038 0.00004 -0.00088 -0.00084 2.50590 R7 1.81977 -0.00011 -0.00004 0.00001 -0.00003 1.81974 R8 2.06585 -0.00016 -0.00002 -0.00029 -0.00031 2.06553 R9 2.88609 -0.00014 0.00010 -0.00072 -0.00061 2.88548 R10 2.71947 -0.00029 0.00002 -0.00089 -0.00088 2.71859 R11 2.06154 -0.00009 -0.00001 -0.00017 -0.00018 2.06136 R12 2.06202 -0.00007 -0.00002 -0.00009 -0.00011 2.06191 R13 2.87827 -0.00025 0.00006 -0.00093 -0.00087 2.87740 R14 2.06052 -0.00011 -0.00001 -0.00023 -0.00024 2.06028 R15 2.05795 -0.00004 -0.00001 -0.00007 -0.00008 2.05787 R16 2.06109 -0.00009 -0.00001 -0.00017 -0.00018 2.06091 R17 2.82119 0.00853 0.00000 0.00000 0.00000 2.82119 R18 1.83127 -0.00010 -0.00001 -0.00011 -0.00012 1.83115 R19 2.69095 0.00054 0.00008 0.00078 0.00086 2.69181 A1 1.87085 0.00004 0.00000 0.00004 0.00004 1.87089 A2 1.88416 0.00004 -0.00001 0.00032 0.00031 1.88447 A3 1.93517 -0.00001 0.00000 -0.00007 -0.00006 1.93511 A4 1.90210 0.00010 -0.00003 0.00071 0.00068 1.90278 A5 1.94007 -0.00012 0.00003 -0.00082 -0.00079 1.93927 A6 1.92956 -0.00004 0.00001 -0.00013 -0.00012 1.92943 A7 2.14127 -0.00025 0.00006 -0.00140 -0.00134 2.13993 A8 2.03564 0.00046 -0.00010 0.00206 0.00197 2.03761 A9 2.09518 -0.00022 -0.00001 -0.00072 -0.00072 2.09446 A10 1.89567 -0.00004 -0.00003 -0.00054 -0.00057 1.89510 A11 1.98768 0.00005 0.00012 -0.00022 -0.00010 1.98758 A12 1.94422 -0.00022 -0.00008 -0.00103 -0.00111 1.94311 A13 1.91328 0.00005 -0.00001 0.00102 0.00101 1.91429 A14 1.90856 -0.00001 -0.00016 0.00027 0.00011 1.90867 A15 1.81249 0.00017 0.00016 0.00059 0.00075 1.81323 A16 1.88266 -0.00001 0.00000 0.00010 0.00010 1.88276 A17 1.90659 -0.00003 0.00000 -0.00041 -0.00041 1.90618 A18 1.95544 0.00005 0.00008 -0.00004 0.00003 1.95548 A19 1.86304 0.00004 -0.00003 0.00052 0.00049 1.86353 A20 1.92559 -0.00002 -0.00004 0.00012 0.00009 1.92567 A21 1.92765 -0.00003 -0.00001 -0.00026 -0.00027 1.92738 A22 1.94233 -0.00001 -0.00002 0.00005 0.00003 1.94236 A23 1.92926 -0.00004 0.00007 -0.00041 -0.00034 1.92891 A24 1.94051 -0.00004 0.00000 -0.00024 -0.00024 1.94027 A25 1.88592 0.00003 -0.00002 0.00026 0.00025 1.88616 A26 1.87851 0.00003 -0.00001 0.00016 0.00015 1.87867 A27 1.88506 0.00004 -0.00002 0.00021 0.00020 1.88525 A28 1.97615 -0.00032 0.00004 -0.00092 -0.00088 1.97528 A29 1.77134 0.00026 0.00012 0.00116 0.00128 1.77263 A30 1.90426 -0.00036 0.00000 -0.00092 -0.00091 1.90335 A31 1.77412 0.00005 0.00019 0.00012 0.00031 1.77443 D1 -1.45539 0.00004 0.00015 -0.00043 -0.00028 -1.45567 D2 1.52648 -0.00002 -0.00010 -0.00086 -0.00096 1.52552 D3 0.62385 0.00001 0.00017 -0.00096 -0.00079 0.62306 D4 -2.67746 -0.00005 -0.00008 -0.00140 -0.00148 -2.67894 D5 2.73873 0.00002 0.00016 -0.00070 -0.00054 2.73819 D6 -0.56258 -0.00004 -0.00009 -0.00114 -0.00123 -0.56381 D7 3.01894 -0.00011 0.00028 -0.00586 -0.00558 3.01336 D8 -1.12692 -0.00004 0.00033 -0.00510 -0.00478 -1.13170 D9 0.91585 0.00006 0.00055 -0.00521 -0.00466 0.91118 D10 0.04232 -0.00011 0.00055 -0.00566 -0.00511 0.03721 D11 2.17965 -0.00005 0.00060 -0.00490 -0.00430 2.17535 D12 -2.06077 0.00006 0.00082 -0.00501 -0.00419 -2.06496 D13 -2.15268 0.00008 -0.00005 0.00546 0.00541 -2.14727 D14 0.83366 0.00002 -0.00029 0.00497 0.00467 0.83833 D15 3.09036 -0.00004 -0.00028 0.00111 0.00083 3.09119 D16 1.07160 -0.00006 -0.00025 0.00066 0.00041 1.07201 D17 -1.07016 -0.00004 -0.00028 0.00130 0.00102 -1.06914 D18 -1.06519 -0.00002 -0.00025 0.00101 0.00076 -1.06443 D19 -3.08395 -0.00004 -0.00021 0.00056 0.00034 -3.08361 D20 1.05747 -0.00002 -0.00025 0.00120 0.00095 1.05842 D21 0.97262 0.00008 -0.00036 0.00210 0.00175 0.97437 D22 -1.04614 0.00006 -0.00032 0.00165 0.00133 -1.04481 D23 3.09529 0.00008 -0.00035 0.00229 0.00194 3.09723 D24 1.03722 -0.00017 -0.00068 -0.00399 -0.00467 1.03255 D25 -1.05828 0.00003 -0.00049 -0.00285 -0.00334 -1.06161 D26 -3.09939 -0.00012 -0.00048 -0.00445 -0.00494 -3.10433 D27 1.07623 -0.00001 -0.00019 0.00267 0.00249 1.07872 D28 -3.11120 0.00000 -0.00018 0.00276 0.00258 -3.10862 D29 -1.01772 -0.00001 -0.00016 0.00260 0.00244 -1.01528 D30 -3.10912 0.00000 -0.00016 0.00285 0.00269 -3.10643 D31 -1.01336 0.00001 -0.00016 0.00294 0.00279 -1.01057 D32 1.08012 0.00000 -0.00014 0.00278 0.00265 1.08276 D33 -1.05354 0.00002 -0.00023 0.00341 0.00318 -1.05036 D34 1.04221 0.00002 -0.00023 0.00350 0.00328 1.04549 D35 3.13569 0.00002 -0.00021 0.00334 0.00314 3.13883 D36 0.64330 -0.00009 -0.00003 -0.00894 -0.00898 0.63432 D37 1.80284 0.00006 0.00022 0.01724 0.01746 1.82030 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030615 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-5.047402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223299 0.936117 1.832711 2 1 0 -1.079933 0.420515 2.281545 3 1 0 0.674281 0.543302 2.308409 4 1 0 -0.311512 1.996943 2.062505 5 6 0 -0.187287 0.721815 0.360619 6 1 0 -1.627586 -2.354874 -0.593271 7 6 0 0.413985 -0.495709 -0.260945 8 1 0 0.201633 -0.480469 -1.333043 9 6 0 1.918766 -0.625310 -0.036569 10 1 0 2.244008 -1.566068 -0.482768 11 1 0 2.117203 -0.699283 1.033797 12 6 0 2.689084 0.540977 -0.640603 13 1 0 2.401164 1.486379 -0.180201 14 1 0 3.760030 0.407031 -0.495659 15 1 0 2.501476 0.624338 -1.711693 16 8 0 -0.881106 1.572380 -0.383428 17 8 0 -1.892707 0.902334 -1.253183 18 1 0 -2.193742 0.180847 -0.680649 19 8 0 -0.125936 -1.698327 0.315093 20 8 0 -1.536889 -1.714507 0.120179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095956 0.000000 3 H 1.089147 1.758711 0.000000 4 H 1.089007 1.767364 1.773506 0.000000 5 C 1.488045 2.139522 2.137300 2.130210 0.000000 6 H 4.322966 4.033271 4.702953 5.265311 3.528510 7 C 2.615273 3.087962 2.783681 3.483974 1.493397 8 H 3.494179 3.939471 3.812044 4.234458 2.113111 9 C 3.243564 3.931870 2.900573 4.031930 2.531396 10 H 4.208323 4.757786 3.834600 5.069925 3.443387 11 H 2.964920 3.610056 2.291437 3.771807 2.789868 12 C 3.841275 4.770634 3.571570 4.293041 3.051010 13 H 3.352971 4.394803 3.172491 3.556545 2.752658 14 H 4.644152 5.580169 4.171716 5.064531 4.051372 15 H 4.481563 5.367866 4.416609 4.903214 3.396090 16 O 2.397669 2.910053 3.274785 2.547014 1.326067 17 O 3.508676 3.658833 4.404915 3.833032 2.354868 18 H 3.281777 3.173737 4.158293 3.790236 2.324381 19 O 3.041865 3.044098 3.104603 4.091809 2.421347 20 O 3.418201 3.072236 3.843869 4.364521 2.795515 6 7 8 9 10 6 H 0.000000 7 C 2.781177 0.000000 8 H 2.721525 1.093033 0.000000 9 C 3.984711 1.526928 2.156472 0.000000 10 H 3.952678 2.131633 2.464303 1.090827 0.000000 11 H 4.405880 2.149128 3.052740 1.091115 1.751389 12 C 5.198253 2.528821 2.776731 1.522652 2.159316 13 H 5.581817 2.807860 3.167881 2.170844 3.071429 14 H 6.055085 3.473622 3.761789 2.160264 2.488294 15 H 5.213034 2.777912 2.579390 2.169611 2.524763 16 O 4.003073 2.443206 2.507645 3.576232 4.430132 17 O 3.333944 2.874002 2.510933 4.282660 4.878418 18 H 2.599625 2.726558 2.569198 4.239983 4.773311 19 O 1.873800 1.438618 2.075290 2.335774 2.504139 20 O 0.962967 2.331658 2.580148 3.626634 3.831548 11 12 13 14 15 11 H 0.000000 12 C 2.160765 0.000000 13 H 2.516256 1.090253 0.000000 14 H 2.502408 1.088979 1.763809 0.000000 15 H 3.072028 1.090587 1.760297 1.763496 0.000000 16 O 4.019806 3.725076 3.289680 4.786521 3.755653 17 O 4.886188 4.636663 4.464272 5.724736 4.426777 18 H 4.722098 4.896253 4.802919 5.960938 4.827505 19 O 2.558574 3.721851 4.095596 4.493393 4.050423 20 O 3.900996 4.850242 5.083715 5.739123 5.013416 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.935903 0.969001 0.000000 19 O 3.428664 3.513461 2.966246 0.000000 20 O 3.389292 2.976674 2.159895 1.424444 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213446 -0.841311 1.882254 2 1 0 1.071380 -0.308839 2.308331 3 1 0 -0.684008 -0.415018 2.328452 4 1 0 0.290529 -1.888420 2.171320 5 6 0 0.189984 -0.708949 0.400294 6 1 0 1.664525 2.297540 -0.711973 7 6 0 -0.395896 0.477176 -0.292590 8 1 0 -0.175949 0.400503 -1.360516 9 6 0 -1.901044 0.631852 -0.087372 10 1 0 -2.214649 1.549060 -0.587658 11 1 0 -2.106542 0.766951 0.975666 12 6 0 -2.677350 -0.559642 -0.631578 13 1 0 -2.401209 -1.480377 -0.117142 14 1 0 -3.748078 -0.408735 -0.502564 15 1 0 -2.482759 -0.704061 -1.694903 16 8 0 0.881546 -1.605465 -0.289963 17 8 0 1.905341 -0.993477 -1.187786 18 1 0 2.208656 -0.243838 -0.653929 19 8 0 0.150555 1.705345 0.219868 20 8 0 1.562967 1.698655 0.035241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527612 1.3148134 1.0572724 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 509.4181970944 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 = 509.4060432729 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003081 -0.000868 0.000307 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 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) = -497.844147580 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024140 -0.000085779 0.000029769 2 1 0.000015202 0.000007212 -0.000017759 3 1 -0.000032599 -0.000011861 -0.000017317 4 1 -0.000005071 -0.000021174 0.000003313 5 6 -0.000238968 0.000385147 0.000125931 6 1 0.000115863 0.000108448 0.000096368 7 6 0.000007864 -0.000100125 -0.000097024 8 1 -0.000022256 -0.000033492 0.000059742 9 6 -0.000006528 -0.000024497 0.000000396 10 1 0.000009378 0.000020781 0.000011975 11 1 -0.000013886 0.000011949 -0.000023288 12 6 0.000035253 0.000034325 -0.000021731 13 1 0.000010351 -0.000032601 -0.000014204 14 1 -0.000012477 0.000007062 -0.000009390 15 1 0.000007296 0.000006106 0.000022462 16 8 0.006196268 0.003781353 0.005073597 17 8 -0.006054461 -0.003960042 -0.005098650 18 1 0.000001838 -0.000021944 -0.000031037 19 8 0.000431269 -0.000108946 0.000023125 20 8 -0.000468476 0.000038079 -0.000116281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006196268 RMS 0.001620195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008876336 RMS 0.000954246 Search for a local minimum. Step number 8 out of a maximum of 97 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 4 5 6 7 8 DE= -6.56D-06 DEPred=-5.05D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.5756D-01 8.1616D-02 Trust test= 1.30D+00 RLast= 2.72D-02 DXMaxT set to 3.32D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00255 0.00298 0.00422 0.00646 0.00685 Eigenvalues --- 0.00818 0.01040 0.01393 0.03535 0.04607 Eigenvalues --- 0.04802 0.05046 0.05464 0.05525 0.06340 Eigenvalues --- 0.07227 0.07320 0.08196 0.08548 0.12113 Eigenvalues --- 0.15250 0.15951 0.16000 0.16000 0.16001 Eigenvalues --- 0.16026 0.16206 0.17188 0.19626 0.19917 Eigenvalues --- 0.21042 0.22541 0.24988 0.25594 0.28803 Eigenvalues --- 0.29616 0.31912 0.32283 0.33431 0.33972 Eigenvalues --- 0.34035 0.34108 0.34122 0.34160 0.34186 Eigenvalues --- 0.34211 0.34287 0.36092 0.39622 0.49591 Eigenvalues --- 0.51031 0.53092 0.583131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.53060905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40085 -0.37751 -0.02334 Iteration 1 RMS(Cart)= 0.00507207 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07106 -0.00002 -0.00007 -0.00006 -0.00013 2.07093 R2 2.05819 -0.00003 -0.00003 -0.00007 -0.00011 2.05808 R3 2.05793 -0.00002 -0.00006 -0.00005 -0.00011 2.05781 R4 2.81200 -0.00002 -0.00036 -0.00002 -0.00038 2.81162 R5 2.82211 0.00013 -0.00002 0.00090 0.00088 2.82299 R6 2.50590 -0.00017 -0.00037 -0.00063 -0.00099 2.50491 R7 1.81974 -0.00015 0.00002 -0.00030 -0.00029 1.81946 R8 2.06553 -0.00005 -0.00011 -0.00011 -0.00022 2.06531 R9 2.88548 0.00002 -0.00032 0.00001 -0.00031 2.88517 R10 2.71859 -0.00006 -0.00036 -0.00039 -0.00075 2.71784 R11 2.06136 -0.00002 -0.00006 -0.00003 -0.00010 2.06127 R12 2.06191 -0.00003 -0.00003 -0.00005 -0.00008 2.06183 R13 2.87740 0.00004 -0.00039 0.00016 -0.00023 2.87716 R14 2.06028 -0.00004 -0.00009 -0.00012 -0.00021 2.06007 R15 2.05787 -0.00001 -0.00003 -0.00004 -0.00007 2.05781 R16 2.06091 -0.00002 -0.00007 -0.00005 -0.00012 2.06079 R17 2.82119 0.00888 0.00000 0.00000 0.00000 2.82119 R18 1.83115 0.00000 -0.00004 0.00002 -0.00002 1.83112 R19 2.69181 0.00035 0.00029 0.00079 0.00107 2.69288 A1 1.87089 0.00000 0.00002 -0.00016 -0.00015 1.87074 A2 1.88447 0.00000 0.00013 -0.00002 0.00011 1.88457 A3 1.93511 -0.00002 -0.00003 -0.00024 -0.00027 1.93484 A4 1.90278 0.00001 0.00029 0.00025 0.00055 1.90333 A5 1.93927 -0.00001 -0.00034 -0.00012 -0.00045 1.93882 A6 1.92943 0.00002 -0.00005 0.00028 0.00023 1.92967 A7 2.13993 -0.00008 -0.00058 -0.00084 -0.00142 2.13851 A8 2.03761 0.00022 0.00085 0.00140 0.00225 2.03986 A9 2.09446 -0.00014 -0.00029 -0.00064 -0.00092 2.09354 A10 1.89510 0.00000 -0.00021 -0.00002 -0.00023 1.89487 A11 1.98758 0.00004 -0.00012 0.00010 -0.00002 1.98755 A12 1.94311 -0.00006 -0.00039 -0.00007 -0.00046 1.94265 A13 1.91429 -0.00001 0.00041 -0.00011 0.00030 1.91459 A14 1.90867 -0.00002 0.00015 -0.00027 -0.00011 1.90856 A15 1.81323 0.00004 0.00019 0.00035 0.00055 1.81378 A16 1.88276 0.00000 0.00004 0.00015 0.00019 1.88295 A17 1.90618 -0.00002 -0.00017 -0.00021 -0.00037 1.90581 A18 1.95548 0.00003 -0.00004 0.00018 0.00015 1.95562 A19 1.86353 0.00001 0.00022 -0.00002 0.00020 1.86373 A20 1.92567 -0.00002 0.00006 -0.00018 -0.00012 1.92555 A21 1.92738 0.00000 -0.00010 0.00006 -0.00003 1.92735 A22 1.94236 0.00000 0.00002 -0.00001 0.00001 1.94237 A23 1.92891 0.00001 -0.00018 0.00005 -0.00013 1.92878 A24 1.94027 0.00001 -0.00010 0.00012 0.00002 1.94029 A25 1.88616 0.00000 0.00011 -0.00002 0.00009 1.88625 A26 1.87867 0.00000 0.00007 -0.00008 -0.00001 1.87865 A27 1.88525 -0.00001 0.00009 -0.00006 0.00003 1.88528 A28 1.97528 0.00003 -0.00038 0.00055 0.00017 1.97544 A29 1.77263 0.00005 0.00043 0.00027 0.00070 1.77332 A30 1.90335 -0.00028 -0.00037 -0.00111 -0.00148 1.90187 A31 1.77443 -0.00018 0.00000 -0.00135 -0.00135 1.77308 D1 -1.45567 0.00002 -0.00022 -0.00063 -0.00085 -1.45652 D2 1.52552 -0.00001 -0.00032 -0.00125 -0.00157 1.52395 D3 0.62306 0.00000 -0.00044 -0.00107 -0.00150 0.62155 D4 -2.67894 -0.00003 -0.00054 -0.00169 -0.00222 -2.68116 D5 2.73819 0.00002 -0.00033 -0.00064 -0.00096 2.73722 D6 -0.56381 -0.00001 -0.00043 -0.00125 -0.00168 -0.56549 D7 3.01336 -0.00005 -0.00243 -0.00453 -0.00696 3.00640 D8 -1.13170 -0.00003 -0.00214 -0.00461 -0.00675 -1.13845 D9 0.91118 0.00001 -0.00225 -0.00414 -0.00639 0.90480 D10 0.03721 -0.00005 -0.00243 -0.00407 -0.00650 0.03072 D11 2.17535 -0.00003 -0.00213 -0.00415 -0.00629 2.16906 D12 -2.06496 0.00001 -0.00224 -0.00368 -0.00592 -2.07088 D13 -2.14727 0.00006 0.00220 0.00622 0.00843 -2.13884 D14 0.83833 0.00003 0.00207 0.00560 0.00767 0.84600 D15 3.09119 -0.00001 0.00053 -0.00176 -0.00124 3.08995 D16 1.07201 -0.00001 0.00033 -0.00171 -0.00138 1.07063 D17 -1.06914 -0.00002 0.00060 -0.00177 -0.00117 -1.07031 D18 -1.06443 0.00000 0.00048 -0.00180 -0.00132 -1.06575 D19 -3.08361 0.00000 0.00028 -0.00175 -0.00146 -3.08507 D20 1.05842 0.00000 0.00055 -0.00181 -0.00126 1.05717 D21 0.97437 0.00000 0.00094 -0.00197 -0.00102 0.97334 D22 -1.04481 0.00000 0.00075 -0.00192 -0.00117 -1.04597 D23 3.09723 0.00000 0.00102 -0.00198 -0.00096 3.09627 D24 1.03255 -0.00006 -0.00141 -0.00120 -0.00261 1.02994 D25 -1.06161 -0.00001 -0.00100 -0.00096 -0.00196 -1.06358 D26 -3.10433 -0.00002 -0.00165 -0.00090 -0.00255 -3.10688 D27 1.07872 0.00000 0.00112 0.00119 0.00231 1.08103 D28 -3.10862 0.00000 0.00116 0.00119 0.00235 -3.10627 D29 -1.01528 0.00000 0.00109 0.00122 0.00231 -1.01297 D30 -3.10643 0.00001 0.00119 0.00137 0.00257 -3.10386 D31 -1.01057 0.00001 0.00122 0.00138 0.00260 -1.00797 D32 1.08276 0.00001 0.00115 0.00141 0.00256 1.08532 D33 -1.05036 0.00000 0.00144 0.00128 0.00272 -1.04765 D34 1.04549 0.00000 0.00147 0.00128 0.00275 1.04824 D35 3.13883 0.00000 0.00140 0.00131 0.00271 3.14154 D36 0.63432 -0.00005 -0.00357 -0.00223 -0.00580 0.62852 D37 1.82030 -0.00004 0.00685 -0.00834 -0.00149 1.81882 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015659 0.001800 NO RMS Displacement 0.005076 0.001200 NO Predicted change in Energy=-2.400846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228072 0.932298 1.833008 2 1 0 -1.088016 0.417809 2.276591 3 1 0 0.666252 0.535016 2.310994 4 1 0 -0.314197 1.992642 2.065514 5 6 0 -0.186514 0.721861 0.360708 6 1 0 -1.627119 -2.351071 -0.588039 7 6 0 0.415599 -0.496297 -0.259922 8 1 0 0.202093 -0.482572 -1.331690 9 6 0 1.920522 -0.624137 -0.036588 10 1 0 2.246278 -1.565691 -0.480603 11 1 0 2.119577 -0.695055 1.033827 12 6 0 2.689508 0.541072 -0.644078 13 1 0 2.403058 1.487057 -0.184216 14 1 0 3.760733 0.406902 -0.501698 15 1 0 2.499176 0.623099 -1.714726 16 8 0 -0.875213 1.573445 -0.385989 17 8 0 -1.890870 0.906408 -1.253327 18 1 0 -2.192615 0.185212 -0.680820 19 8 0 -0.123310 -1.697968 0.318042 20 8 0 -1.535237 -1.711596 0.125855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095887 0.000000 3 H 1.089091 1.758515 0.000000 4 H 1.088947 1.767328 1.773757 0.000000 5 C 1.487843 2.139103 2.136758 2.130152 0.000000 6 H 4.312692 4.020378 4.689717 5.256705 3.523972 7 C 2.614488 3.087125 2.781374 3.483543 1.493864 8 H 3.493166 3.936338 3.810522 4.234883 2.113264 9 C 3.245664 3.935447 2.903097 4.032410 2.531631 10 H 4.208937 4.759612 3.834380 5.069563 3.443715 11 H 2.966213 3.615463 2.292680 3.769794 2.789049 12 C 3.847243 4.776524 3.581348 4.297811 3.051848 13 H 3.361516 4.403005 3.185742 3.563758 2.754696 14 H 4.651608 5.588325 4.183714 5.070523 4.052617 15 H 4.485521 5.370354 4.424228 4.907232 3.395602 16 O 2.398710 2.910346 3.275388 2.549575 1.325541 17 O 3.505856 3.652893 4.402407 3.831514 2.354569 18 H 3.276721 3.165521 4.152883 3.786503 2.323191 19 O 3.037169 3.040244 3.095397 4.087872 2.421030 20 O 3.407819 3.059418 3.829968 4.355984 2.792118 6 7 8 9 10 6 H 0.000000 7 C 2.778586 0.000000 8 H 2.718515 1.092914 0.000000 9 C 3.983987 1.526766 2.156461 0.000000 10 H 3.953677 2.131593 2.464993 1.090775 0.000000 11 H 4.405743 2.148682 3.052469 1.091074 1.751445 12 C 5.196239 2.528710 2.776309 1.522529 2.159081 13 H 5.580020 2.808811 3.168656 2.170663 3.071107 14 H 6.053332 3.473349 3.760847 2.160034 2.486995 15 H 5.209743 2.776833 2.577948 2.169467 2.525435 16 O 4.001001 2.442523 2.506420 3.573175 4.427960 17 O 3.335167 2.876496 2.513145 4.283658 4.881021 18 H 2.600216 2.728441 2.569862 4.241223 4.775931 19 O 1.873224 1.438220 2.074775 2.335834 2.504052 20 O 0.962816 2.330565 2.579390 3.626461 3.832614 11 12 13 14 15 11 H 0.000000 12 C 2.160601 0.000000 13 H 2.515076 1.090145 0.000000 14 H 2.503107 1.088944 1.763750 0.000000 15 H 3.071835 1.090524 1.760149 1.763436 0.000000 16 O 4.016308 3.720166 3.285610 4.781862 3.749026 17 O 4.886659 4.635139 4.462955 5.723205 4.423308 18 H 4.723334 4.895213 4.802252 5.960167 4.824273 19 O 2.559047 3.721682 4.096240 4.493133 4.049313 20 O 3.900697 4.849307 5.083079 5.738394 5.011490 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936405 0.968988 0.000000 19 O 3.429746 3.517988 2.970878 0.000000 20 O 3.389559 2.980363 2.163504 1.425013 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225683 -0.823218 1.887237 2 1 0 1.087163 -0.287787 2.302129 3 1 0 -0.668037 -0.390665 2.334764 4 1 0 0.303163 -1.867455 2.186189 5 6 0 0.192573 -0.705252 0.404448 6 1 0 1.659469 2.292256 -0.727604 7 6 0 -0.397920 0.475656 -0.294412 8 1 0 -0.179462 0.393289 -1.362098 9 6 0 -1.902933 0.627489 -0.087295 10 1 0 -2.219882 1.541538 -0.591126 11 1 0 -2.106528 0.766750 0.975530 12 6 0 -2.677314 -0.568265 -0.624511 13 1 0 -2.399776 -1.485476 -0.104788 14 1 0 -3.748219 -0.418143 -0.496347 15 1 0 -2.482520 -0.718569 -1.686918 16 8 0 0.878712 -1.606655 -0.283843 17 8 0 1.903172 -1.002253 -1.186036 18 1 0 2.207336 -0.248642 -0.658311 19 8 0 0.146791 1.707512 0.209865 20 8 0 1.559671 1.699452 0.024485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7526107 1.3153020 1.0577524 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 509.4683924151 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 = 509.4562336520 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003327 -0.001248 -0.000690 Ang= 0.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 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) = -497.844150177 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019785 0.000007216 0.000046868 2 1 -0.000024713 -0.000008191 0.000000651 3 1 -0.000011648 0.000002132 0.000027407 4 1 0.000000808 0.000014423 0.000021820 5 6 -0.000026872 0.000098569 -0.000053347 6 1 -0.000036117 -0.000009235 0.000002286 7 6 -0.000042702 -0.000000483 0.000008631 8 1 -0.000002194 -0.000010652 -0.000049527 9 6 -0.000003698 -0.000025101 0.000030652 10 1 0.000003927 -0.000024802 0.000000822 11 1 0.000026993 -0.000010354 0.000002116 12 6 0.000058485 0.000033608 -0.000034229 13 1 -0.000006802 0.000027182 0.000005741 14 1 0.000010891 0.000021857 -0.000001989 15 1 0.000010282 0.000003644 -0.000021318 16 8 0.006442072 0.004129388 0.005475938 17 8 -0.006403623 -0.004234000 -0.005464091 18 1 0.000028583 0.000024909 0.000022716 19 8 0.000081376 0.000006868 0.000027165 20 8 -0.000124832 -0.000046978 -0.000048312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006442072 RMS 0.001719456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009378397 RMS 0.001006326 Search for a local minimum. Step number 9 out of a maximum of 97 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 4 5 6 7 8 9 DE= -2.60D-06 DEPred=-2.40D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.5756D-01 6.9629D-02 Trust test= 1.08D+00 RLast= 2.32D-02 DXMaxT set to 3.32D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00255 0.00311 0.00404 0.00510 0.00673 Eigenvalues --- 0.00816 0.01166 0.01398 0.03538 0.04647 Eigenvalues --- 0.04800 0.05090 0.05465 0.05526 0.06318 Eigenvalues --- 0.07216 0.07328 0.08197 0.08634 0.12121 Eigenvalues --- 0.15844 0.15964 0.16000 0.16003 0.16009 Eigenvalues --- 0.16164 0.16309 0.17165 0.19172 0.19973 Eigenvalues --- 0.21424 0.22338 0.24984 0.26364 0.28603 Eigenvalues --- 0.29584 0.32149 0.32293 0.33436 0.33969 Eigenvalues --- 0.34030 0.34101 0.34121 0.34159 0.34202 Eigenvalues --- 0.34229 0.34342 0.36521 0.39146 0.49815 Eigenvalues --- 0.51051 0.54296 0.571061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.08516376D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96625 0.14160 -0.10742 -0.00044 Iteration 1 RMS(Cart)= 0.00229694 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07093 0.00002 -0.00002 0.00005 0.00003 2.07096 R2 2.05808 0.00000 -0.00001 -0.00001 -0.00001 2.05807 R3 2.05781 0.00002 -0.00001 0.00004 0.00002 2.05784 R4 2.81162 0.00010 -0.00008 0.00025 0.00017 2.81178 R5 2.82299 0.00005 -0.00004 0.00037 0.00034 2.82333 R6 2.50491 -0.00011 -0.00006 -0.00040 -0.00046 2.50445 R7 1.81946 0.00001 0.00001 -0.00003 -0.00003 1.81943 R8 2.06531 0.00005 -0.00003 0.00012 0.00009 2.06540 R9 2.88517 0.00009 -0.00006 0.00024 0.00018 2.88535 R10 2.71784 0.00006 -0.00007 -0.00002 -0.00009 2.71775 R11 2.06127 0.00002 -0.00002 0.00005 0.00004 2.06130 R12 2.06183 0.00001 -0.00001 0.00002 0.00001 2.06184 R13 2.87716 0.00012 -0.00009 0.00037 0.00028 2.87745 R14 2.06007 0.00003 -0.00002 0.00005 0.00003 2.06010 R15 2.05781 0.00001 -0.00001 0.00001 0.00001 2.05781 R16 2.06079 0.00002 -0.00002 0.00004 0.00003 2.06082 R17 2.82119 0.00938 0.00000 0.00000 0.00000 2.82119 R18 1.83112 -0.00001 -0.00001 -0.00004 -0.00005 1.83107 R19 2.69288 0.00017 0.00006 0.00049 0.00055 2.69343 A1 1.87074 -0.00001 0.00001 -0.00012 -0.00011 1.87063 A2 1.88457 -0.00001 0.00003 -0.00008 -0.00005 1.88452 A3 1.93484 -0.00003 0.00000 -0.00024 -0.00024 1.93460 A4 1.90333 -0.00002 0.00006 0.00003 0.00008 1.90341 A5 1.93882 0.00004 -0.00007 0.00021 0.00013 1.93895 A6 1.92967 0.00002 -0.00002 0.00019 0.00017 1.92984 A7 2.13851 0.00007 -0.00010 -0.00009 -0.00019 2.13832 A8 2.03986 0.00003 0.00014 0.00049 0.00062 2.04049 A9 2.09354 -0.00010 -0.00005 -0.00062 -0.00067 2.09287 A10 1.89487 0.00002 -0.00005 0.00001 -0.00005 1.89483 A11 1.98755 -0.00003 -0.00001 -0.00010 -0.00011 1.98744 A12 1.94265 0.00000 -0.00010 0.00013 0.00003 1.94267 A13 1.91459 -0.00002 0.00010 -0.00027 -0.00018 1.91441 A14 1.90856 -0.00002 0.00002 -0.00018 -0.00016 1.90840 A15 1.81378 0.00005 0.00006 0.00041 0.00047 1.81425 A16 1.88295 0.00000 0.00000 0.00001 0.00001 1.88296 A17 1.90581 0.00001 -0.00003 0.00010 0.00007 1.90588 A18 1.95562 0.00000 0.00000 0.00004 0.00004 1.95566 A19 1.86373 -0.00001 0.00005 -0.00012 -0.00008 1.86366 A20 1.92555 0.00000 0.00001 -0.00004 -0.00003 1.92552 A21 1.92735 -0.00001 -0.00003 0.00000 -0.00002 1.92732 A22 1.94237 0.00000 0.00000 0.00001 0.00001 1.94238 A23 1.92878 0.00003 -0.00003 0.00014 0.00010 1.92889 A24 1.94029 0.00001 -0.00003 0.00007 0.00004 1.94033 A25 1.88625 -0.00001 0.00002 -0.00008 -0.00006 1.88619 A26 1.87865 -0.00001 0.00002 -0.00006 -0.00004 1.87861 A27 1.88528 -0.00002 0.00002 -0.00008 -0.00006 1.88522 A28 1.97544 -0.00012 -0.00010 -0.00041 -0.00051 1.97493 A29 1.77332 -0.00008 0.00011 -0.00041 -0.00029 1.77303 A30 1.90187 0.00009 -0.00005 0.00009 0.00004 1.90191 A31 1.77308 0.00006 0.00008 0.00007 0.00015 1.77323 D1 -1.45652 0.00000 0.00000 -0.00007 -0.00007 -1.45659 D2 1.52395 -0.00002 -0.00005 -0.00171 -0.00176 1.52219 D3 0.62155 0.00000 -0.00004 -0.00024 -0.00028 0.62127 D4 -2.68116 -0.00002 -0.00008 -0.00188 -0.00196 -2.68313 D5 2.73722 0.00002 -0.00003 0.00006 0.00003 2.73726 D6 -0.56549 -0.00001 -0.00007 -0.00158 -0.00165 -0.56714 D7 3.00640 0.00000 -0.00037 -0.00240 -0.00277 3.00363 D8 -1.13845 -0.00003 -0.00029 -0.00281 -0.00310 -1.14155 D9 0.90480 0.00001 -0.00029 -0.00226 -0.00255 0.90224 D10 0.03072 0.00001 -0.00034 -0.00081 -0.00115 0.02957 D11 2.16906 -0.00002 -0.00026 -0.00123 -0.00149 2.16757 D12 -2.07088 0.00002 -0.00026 -0.00068 -0.00094 -2.07182 D13 -2.13884 0.00003 0.00030 0.00311 0.00341 -2.13544 D14 0.84600 0.00002 0.00025 0.00156 0.00181 0.84781 D15 3.08995 0.00000 0.00013 -0.00138 -0.00125 3.08871 D16 1.07063 0.00001 0.00009 -0.00129 -0.00120 1.06943 D17 -1.07031 0.00000 0.00015 -0.00140 -0.00125 -1.07156 D18 -1.06575 0.00000 0.00013 -0.00164 -0.00152 -1.06727 D19 -3.08507 0.00000 0.00009 -0.00156 -0.00147 -3.08654 D20 1.05717 0.00000 0.00015 -0.00166 -0.00152 1.05565 D21 0.97334 -0.00001 0.00023 -0.00176 -0.00153 0.97181 D22 -1.04597 -0.00001 0.00019 -0.00167 -0.00149 -1.04746 D23 3.09627 -0.00001 0.00025 -0.00178 -0.00153 3.09474 D24 1.02994 0.00003 -0.00041 0.00183 0.00142 1.03136 D25 -1.06358 0.00001 -0.00029 0.00186 0.00157 -1.06201 D26 -3.10688 0.00002 -0.00044 0.00204 0.00160 -3.10528 D27 1.08103 0.00000 0.00019 -0.00083 -0.00064 1.08039 D28 -3.10627 0.00000 0.00020 -0.00084 -0.00064 -3.10691 D29 -1.01297 0.00000 0.00019 -0.00081 -0.00062 -1.01359 D30 -3.10386 0.00000 0.00021 -0.00082 -0.00062 -3.10448 D31 -1.00797 0.00000 0.00021 -0.00083 -0.00062 -1.00859 D32 1.08532 0.00000 0.00020 -0.00080 -0.00060 1.08473 D33 -1.04765 -0.00001 0.00025 -0.00100 -0.00074 -1.04839 D34 1.04824 -0.00001 0.00026 -0.00101 -0.00074 1.04750 D35 3.14154 -0.00001 0.00025 -0.00097 -0.00072 3.14082 D36 0.62852 0.00001 -0.00077 -0.00279 -0.00356 0.62496 D37 1.81882 0.00002 0.00193 0.00129 0.00322 1.82203 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007136 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-5.335447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230054 0.931547 1.833998 2 1 0 -1.091727 0.417710 2.275021 3 1 0 0.662575 0.532201 2.313414 4 1 0 -0.315161 1.991697 2.067816 5 6 0 -0.185897 0.722836 0.361439 6 1 0 -1.626737 -2.353299 -0.586868 7 6 0 0.415834 -0.495665 -0.259317 8 1 0 0.202078 -0.481900 -1.331085 9 6 0 1.920943 -0.623516 -0.036577 10 1 0 2.246283 -1.565794 -0.479410 11 1 0 2.120621 -0.692986 1.033823 12 6 0 2.689986 0.540742 -0.646191 13 1 0 2.403538 1.487552 -0.187992 14 1 0 3.761238 0.406928 -0.503646 15 1 0 2.499647 0.620930 -1.716991 16 8 0 -0.873140 1.574575 -0.385993 17 8 0 -1.889759 0.907573 -1.252229 18 1 0 -2.189754 0.185684 -0.679722 19 8 0 -0.123445 -1.697141 0.318590 20 8 0 -1.535437 -1.711244 0.124762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095906 0.000000 3 H 1.089084 1.758453 0.000000 4 H 1.088960 1.767321 1.773813 0.000000 5 C 1.487931 2.139024 2.136926 2.130362 0.000000 6 H 4.312948 4.019345 4.688144 5.258000 3.526742 7 C 2.614588 3.087047 2.781427 3.483802 1.494042 8 H 3.493181 3.935381 3.810883 4.235416 2.113421 9 C 3.247161 3.937488 2.905448 4.033357 2.531769 10 H 4.209609 4.760618 3.835307 5.070019 3.443886 11 H 2.967331 3.618479 2.294413 3.769575 2.788669 12 C 3.851064 4.780164 3.587440 4.301397 3.052733 13 H 3.366510 4.407705 3.193850 3.568495 2.755329 14 H 4.655127 5.592170 4.189657 5.073553 4.053152 15 H 4.489685 5.373586 4.430223 4.911916 3.397412 16 O 2.399043 2.909830 3.275937 2.550787 1.325299 17 O 3.504282 3.649426 4.401037 3.831108 2.353975 18 H 3.273457 3.160697 4.149062 3.784805 2.321205 19 O 3.036087 3.039373 3.093076 4.087062 2.421162 20 O 3.407323 3.058257 3.828120 4.356180 2.793209 6 7 8 9 10 6 H 0.000000 7 C 2.780321 0.000000 8 H 2.720396 1.092962 0.000000 9 C 3.985097 1.526864 2.156456 0.000000 10 H 3.953731 2.131703 2.465552 1.090795 0.000000 11 H 4.407490 2.148824 3.052565 1.091080 1.751416 12 C 5.197411 2.528948 2.775709 1.522679 2.159208 13 H 5.581608 2.808773 3.167306 2.170813 3.071249 14 H 6.054424 3.473629 3.760624 2.160244 2.487430 15 H 5.210591 2.777387 2.577593 2.169639 2.525383 16 O 4.004554 2.442006 2.505670 3.572197 4.427351 17 O 3.338438 2.875884 2.512496 4.282930 4.880741 18 H 2.602315 2.725814 2.567255 4.238663 4.773491 19 O 1.873575 1.438173 2.074657 2.336309 2.503930 20 O 0.962802 2.330795 2.578708 3.627085 3.832439 11 12 13 14 15 11 H 0.000000 12 C 2.160719 0.000000 13 H 2.515476 1.090160 0.000000 14 H 2.503047 1.088947 1.763727 0.000000 15 H 3.071973 1.090538 1.760145 1.763410 0.000000 16 O 4.015011 3.719191 3.283808 4.780659 3.749225 17 O 4.885793 4.634212 4.461096 5.722307 4.423241 18 H 4.720977 4.892755 4.799478 5.957705 4.822432 19 O 2.560414 3.722139 4.096893 4.493767 4.049402 20 O 3.902563 4.849743 5.083860 5.739017 5.011287 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936173 0.968960 0.000000 19 O 3.429666 3.517367 2.968381 0.000000 20 O 3.390592 2.979907 2.161865 1.425304 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230021 -0.821386 1.888116 2 1 0 1.093760 -0.286716 2.299325 3 1 0 -0.661440 -0.386459 2.337824 4 1 0 0.306728 -1.865244 2.188631 5 6 0 0.192608 -0.705648 0.405165 6 1 0 1.658730 2.294558 -0.729365 7 6 0 -0.398196 0.475404 -0.293569 8 1 0 -0.180723 0.392610 -1.361472 9 6 0 -1.903140 0.627421 -0.085368 10 1 0 -2.220167 1.542120 -0.588014 11 1 0 -2.106134 0.765625 0.977716 12 6 0 -2.678290 -0.567630 -0.623463 13 1 0 -2.400241 -1.485615 -0.105351 14 1 0 -3.749062 -0.417711 -0.493932 15 1 0 -2.484710 -0.716492 -1.686308 16 8 0 0.876418 -1.607542 -0.284334 17 8 0 1.900854 -1.003516 -1.186805 18 1 0 2.203947 -0.249049 -0.659740 19 8 0 0.147576 1.707184 0.209616 20 8 0 1.560315 1.699300 0.020948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7521552 1.3152971 1.0578561 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 509.4589781679 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 = 509.4468223682 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000574 0.000141 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 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) = -497.844150562 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018722 0.000013552 0.000023705 2 1 -0.000020629 -0.000000883 -0.000003195 3 1 -0.000002224 -0.000000505 0.000013715 4 1 0.000003667 0.000008253 0.000006311 5 6 0.000065165 -0.000035743 -0.000007469 6 1 0.000012541 0.000007334 -0.000013529 7 6 -0.000041834 0.000024485 -0.000039963 8 1 0.000011688 0.000000618 -0.000012301 9 6 -0.000015280 -0.000031970 0.000039919 10 1 -0.000000965 -0.000012712 -0.000004494 11 1 0.000025334 0.000000361 0.000005312 12 6 0.000003665 0.000014590 -0.000016830 13 1 -0.000009249 0.000014478 0.000006632 14 1 0.000002799 0.000004793 0.000007065 15 1 0.000003134 -0.000005747 -0.000010028 16 8 0.006455760 0.004281957 0.005524869 17 8 -0.006494537 -0.004228595 -0.005546465 18 1 -0.000036376 -0.000030733 -0.000009476 19 8 0.000007172 -0.000045620 0.000011102 20 8 0.000011446 0.000022088 0.000025118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494537 RMS 0.001738688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009573486 RMS 0.001026623 Search for a local minimum. Step number 10 out of a maximum of 97 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 4 5 6 7 8 9 10 DE= -3.84D-07 DEPred=-5.34D-07 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.04D-02 DXMaxT set to 3.32D-01 ITU= 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00239 0.00316 0.00403 0.00511 0.00670 Eigenvalues --- 0.00859 0.01180 0.01430 0.03536 0.04711 Eigenvalues --- 0.04803 0.05116 0.05465 0.05525 0.06510 Eigenvalues --- 0.07199 0.07330 0.08191 0.08624 0.12144 Eigenvalues --- 0.15843 0.15968 0.16000 0.16004 0.16026 Eigenvalues --- 0.16166 0.16497 0.17336 0.19689 0.20116 Eigenvalues --- 0.21538 0.22145 0.24914 0.27321 0.29371 Eigenvalues --- 0.30302 0.32287 0.33392 0.33605 0.33951 Eigenvalues --- 0.34031 0.34092 0.34122 0.34187 0.34204 Eigenvalues --- 0.34269 0.34498 0.36462 0.39534 0.49784 Eigenvalues --- 0.51531 0.54202 0.590851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.98374228D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82819 0.27058 -0.18933 0.07991 0.01066 Iteration 1 RMS(Cart)= 0.00122354 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 0.00002 0.00000 0.00004 0.00004 2.07100 R2 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R3 2.05784 0.00001 0.00000 0.00003 0.00002 2.05786 R4 2.81178 0.00004 0.00002 0.00010 0.00011 2.81190 R5 2.82333 0.00001 0.00003 -0.00002 0.00001 2.82334 R6 2.50445 0.00007 0.00007 -0.00002 0.00005 2.50450 R7 1.81943 0.00000 -0.00003 0.00005 0.00001 1.81944 R8 2.06540 0.00001 -0.00002 0.00005 0.00004 2.06544 R9 2.88535 0.00001 0.00003 0.00002 0.00004 2.88540 R10 2.71775 0.00001 0.00003 0.00003 0.00005 2.71781 R11 2.06130 0.00001 0.00000 0.00004 0.00003 2.06134 R12 2.06184 0.00001 -0.00001 0.00003 0.00002 2.06186 R13 2.87745 0.00003 0.00003 0.00007 0.00010 2.87754 R14 2.06010 0.00002 -0.00001 0.00005 0.00005 2.06015 R15 2.05781 0.00000 0.00000 0.00001 0.00000 2.05782 R16 2.06082 0.00001 0.00000 0.00002 0.00002 2.06084 R17 2.82119 0.00957 0.00000 0.00000 0.00000 2.82119 R18 1.83107 0.00003 0.00002 0.00002 0.00003 1.83110 R19 2.69343 -0.00002 -0.00004 0.00011 0.00007 2.69350 A1 1.87063 0.00000 0.00000 0.00002 0.00002 1.87065 A2 1.88452 0.00000 -0.00001 -0.00003 -0.00004 1.88449 A3 1.93460 -0.00002 0.00002 -0.00017 -0.00014 1.93446 A4 1.90341 -0.00001 -0.00003 0.00002 -0.00001 1.90340 A5 1.93895 0.00002 0.00001 0.00014 0.00015 1.93910 A6 1.92984 0.00000 0.00001 0.00002 0.00002 1.92986 A7 2.13832 0.00001 0.00003 0.00001 0.00004 2.13837 A8 2.04049 -0.00004 -0.00009 0.00001 -0.00008 2.04040 A9 2.09287 0.00003 0.00009 -0.00010 -0.00002 2.09285 A10 1.89483 0.00000 0.00003 0.00004 0.00007 1.89489 A11 1.98744 -0.00001 0.00006 -0.00017 -0.00011 1.98733 A12 1.94267 0.00001 0.00002 0.00000 0.00003 1.94270 A13 1.91441 0.00000 -0.00003 0.00001 -0.00003 1.91438 A14 1.90840 0.00001 -0.00004 0.00012 0.00008 1.90848 A15 1.81425 -0.00001 -0.00005 0.00001 -0.00003 1.81422 A16 1.88296 0.00001 0.00001 0.00001 0.00002 1.88298 A17 1.90588 0.00003 -0.00001 0.00020 0.00019 1.90607 A18 1.95566 -0.00004 0.00003 -0.00021 -0.00018 1.95548 A19 1.86366 -0.00001 -0.00002 0.00002 0.00000 1.86366 A20 1.92552 0.00001 -0.00003 0.00007 0.00005 1.92557 A21 1.92732 0.00000 0.00002 -0.00008 -0.00006 1.92726 A22 1.94238 0.00000 -0.00001 -0.00002 -0.00002 1.94235 A23 1.92889 0.00000 0.00002 -0.00001 0.00001 1.92890 A24 1.94033 0.00000 0.00002 -0.00003 -0.00001 1.94032 A25 1.88619 0.00000 -0.00001 0.00000 -0.00001 1.88618 A26 1.87861 0.00000 -0.00001 0.00004 0.00003 1.87864 A27 1.88522 0.00000 -0.00001 0.00001 0.00000 1.88523 A28 1.97493 0.00012 0.00020 0.00000 0.00020 1.97513 A29 1.77303 0.00007 0.00004 0.00021 0.00025 1.77328 A30 1.90191 -0.00006 -0.00007 -0.00006 -0.00013 1.90178 A31 1.77323 -0.00002 -0.00013 0.00009 -0.00004 1.77319 D1 -1.45659 -0.00001 0.00000 -0.00062 -0.00062 -1.45721 D2 1.52219 -0.00001 0.00020 -0.00120 -0.00100 1.52119 D3 0.62127 -0.00001 0.00003 -0.00062 -0.00059 0.62068 D4 -2.68313 -0.00001 0.00023 -0.00120 -0.00098 -2.68410 D5 2.73726 0.00000 0.00000 -0.00049 -0.00049 2.73676 D6 -0.56714 0.00000 0.00020 -0.00108 -0.00088 -0.56802 D7 3.00363 0.00000 0.00038 -0.00101 -0.00063 3.00300 D8 -1.14155 0.00000 0.00040 -0.00109 -0.00069 -1.14225 D9 0.90224 -0.00001 0.00040 -0.00119 -0.00079 0.90145 D10 0.02957 0.00000 0.00019 -0.00042 -0.00023 0.02934 D11 2.16757 0.00000 0.00021 -0.00050 -0.00029 2.16728 D12 -2.07182 -0.00001 0.00021 -0.00060 -0.00039 -2.07221 D13 -2.13544 -0.00001 -0.00026 0.00046 0.00020 -2.13524 D14 0.84781 0.00000 -0.00007 -0.00010 -0.00017 0.84765 D15 3.08871 0.00000 -0.00007 -0.00075 -0.00082 3.08788 D16 1.06943 -0.00001 -0.00004 -0.00089 -0.00093 1.06850 D17 -1.07156 0.00000 -0.00008 -0.00078 -0.00086 -1.07242 D18 -1.06727 0.00000 -0.00002 -0.00082 -0.00083 -1.06810 D19 -3.08654 -0.00001 0.00001 -0.00095 -0.00094 -3.08748 D20 1.05565 0.00000 -0.00003 -0.00085 -0.00088 1.05478 D21 0.97181 0.00000 -0.00011 -0.00066 -0.00077 0.97104 D22 -1.04746 -0.00001 -0.00008 -0.00080 -0.00088 -1.04834 D23 3.09474 0.00000 -0.00012 -0.00070 -0.00081 3.09392 D24 1.03136 -0.00001 -0.00029 -0.00042 -0.00071 1.03065 D25 -1.06201 -0.00002 -0.00031 -0.00055 -0.00087 -1.06287 D26 -3.10528 -0.00002 -0.00023 -0.00062 -0.00085 -3.10613 D27 1.08039 0.00000 0.00006 -0.00130 -0.00125 1.07914 D28 -3.10691 0.00000 0.00005 -0.00132 -0.00127 -3.10818 D29 -1.01359 0.00000 0.00006 -0.00133 -0.00126 -1.01485 D30 -3.10448 0.00000 0.00006 -0.00138 -0.00131 -3.10579 D31 -1.00859 -0.00001 0.00006 -0.00140 -0.00133 -1.00993 D32 1.08473 -0.00001 0.00007 -0.00140 -0.00133 1.08340 D33 -1.04839 -0.00001 0.00003 -0.00136 -0.00132 -1.04971 D34 1.04750 -0.00001 0.00003 -0.00137 -0.00134 1.04616 D35 3.14082 -0.00001 0.00004 -0.00138 -0.00134 3.13948 D36 0.62496 0.00001 0.00084 0.00157 0.00241 0.62737 D37 1.82203 -0.00003 -0.00221 0.00000 -0.00221 1.81982 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004657 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.518672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230594 0.930847 1.834394 2 1 0 -1.093003 0.417476 2.274572 3 1 0 0.661379 0.530713 2.314382 4 1 0 -0.315147 1.990982 2.068538 5 6 0 -0.185675 0.722583 0.361735 6 1 0 -1.626691 -2.351421 -0.587322 7 6 0 0.416174 -0.495806 -0.259141 8 1 0 0.202455 -0.482016 -1.330937 9 6 0 1.921330 -0.623356 -0.036389 10 1 0 2.246752 -1.565950 -0.478532 11 1 0 2.121289 -0.691903 1.034029 12 6 0 2.690026 0.540630 -0.647086 13 1 0 2.402487 1.487896 -0.190456 14 1 0 3.761266 0.407838 -0.503481 15 1 0 2.500485 0.619114 -1.718166 16 8 0 -0.872777 1.574473 -0.385698 17 8 0 -1.889149 0.907872 -1.252533 18 1 0 -2.191151 0.187044 -0.679718 19 8 0 -0.122831 -1.697432 0.318779 20 8 0 -1.534991 -1.711153 0.125874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095926 0.000000 3 H 1.089087 1.758483 0.000000 4 H 1.088972 1.767323 1.773818 0.000000 5 C 1.487991 2.138990 2.137087 2.130441 0.000000 6 H 4.311273 4.017717 4.686347 5.256444 3.525158 7 C 2.614678 3.087297 2.781526 3.483825 1.494048 8 H 3.493284 3.935351 3.811113 4.235571 2.113490 9 C 3.247484 3.938283 2.906110 4.033276 2.531703 10 H 4.209615 4.761042 3.835332 5.069779 3.443853 11 H 2.967365 3.619577 2.294653 3.768860 2.788338 12 C 3.852277 4.781481 3.589680 4.302233 3.052946 13 H 3.368002 4.409151 3.197166 3.569550 2.754850 14 H 4.655550 5.592995 4.191032 5.073339 4.052900 15 H 4.491843 5.375479 4.433009 4.914157 3.398845 16 O 2.399055 2.909326 3.276202 2.551021 1.325324 17 O 3.504348 3.648945 4.401173 3.831465 2.354149 18 H 3.273804 3.160199 4.149659 3.785036 2.322362 19 O 3.035878 3.039604 3.092256 4.086936 2.421212 20 O 3.405974 3.056684 3.826169 4.355201 2.792733 6 7 8 9 10 6 H 0.000000 7 C 2.779264 0.000000 8 H 2.719083 1.092983 0.000000 9 C 3.984745 1.526887 2.156470 0.000000 10 H 3.953778 2.131749 2.465899 1.090813 0.000000 11 H 4.407963 2.148991 3.052710 1.091090 1.751439 12 C 5.196305 2.528854 2.775152 1.522730 2.159301 13 H 5.579618 2.808065 3.165658 2.170860 3.071354 14 H 6.053976 3.473603 3.760540 2.160300 2.488014 15 H 5.209268 2.777796 2.577475 2.169683 2.524990 16 O 4.002710 2.442021 2.505743 3.572045 4.427452 17 O 3.336822 2.876048 2.512517 4.282921 4.881040 18 H 2.602106 2.727877 2.569256 4.240651 4.775819 19 O 1.873584 1.438202 2.074756 2.336318 2.503581 20 O 0.962808 2.330740 2.579107 3.627091 3.832489 11 12 13 14 15 11 H 0.000000 12 C 2.160728 0.000000 13 H 2.515941 1.090185 0.000000 14 H 2.502577 1.088950 1.763743 0.000000 15 H 3.071992 1.090550 1.760194 1.763425 0.000000 16 O 4.014538 3.718968 3.282220 4.780091 3.750611 17 O 4.885822 4.633603 4.458988 5.721740 4.423696 18 H 4.722989 4.894076 4.799282 5.959118 4.824574 19 O 2.561005 3.722094 4.096690 4.493827 4.049361 20 O 3.902820 4.849615 5.083081 5.739037 5.011556 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936367 0.968976 0.000000 19 O 3.429879 3.518027 2.970892 0.000000 20 O 3.390512 2.980726 2.163950 1.425341 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231891 -0.819032 1.888950 2 1 0 1.096383 -0.284261 2.298495 3 1 0 -0.658844 -0.383170 2.339202 4 1 0 0.308500 -1.862565 2.190662 5 6 0 0.193011 -0.705044 0.405841 6 1 0 1.657863 2.292450 -0.732568 7 6 0 -0.398589 0.475098 -0.293768 8 1 0 -0.181605 0.391414 -1.361723 9 6 0 -1.903535 0.626532 -0.084993 10 1 0 -2.221152 1.541056 -0.587625 11 1 0 -2.106383 0.764682 0.978137 12 6 0 -2.678205 -0.569026 -0.622797 13 1 0 -2.398546 -1.487037 -0.105544 14 1 0 -3.748963 -0.420277 -0.491794 15 1 0 -2.485840 -0.717066 -1.685990 16 8 0 0.876650 -1.607477 -0.283169 17 8 0 1.900246 -1.004358 -1.187199 18 1 0 2.205342 -0.250391 -0.660545 19 8 0 0.146755 1.707636 0.208102 20 8 0 1.559574 1.699700 0.019753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7519258 1.3152525 1.0579448 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 509.4495593459 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 = 509.4374032581 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 -0.000201 -0.000165 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844150772 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003730 0.000005914 0.000007635 2 1 -0.000008089 0.000004437 -0.000004852 3 1 -0.000005592 -0.000003143 -0.000002278 4 1 0.000004137 0.000003556 0.000001123 5 6 0.000034140 -0.000048167 -0.000004676 6 1 0.000003403 -0.000005252 -0.000006316 7 6 -0.000004295 -0.000001377 0.000007942 8 1 0.000004560 -0.000000552 0.000002916 9 6 -0.000000933 -0.000002371 0.000013411 10 1 0.000001035 -0.000000597 -0.000002623 11 1 0.000004525 0.000001329 -0.000001741 12 6 0.000003828 0.000001959 -0.000011186 13 1 -0.000003556 0.000000029 0.000002184 14 1 0.000001604 0.000003370 0.000002690 15 1 0.000002130 -0.000002898 -0.000000508 16 8 0.006467540 0.004287922 0.005549551 17 8 -0.006512411 -0.004268567 -0.005555885 18 1 0.000008703 0.000010112 0.000003742 19 8 -0.000041953 0.000012888 -0.000015084 20 8 0.000037494 0.000001409 0.000013955 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512411 RMS 0.001744139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009552383 RMS 0.001024162 Search for a local minimum. Step number 11 out of a maximum of 97 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 4 5 6 7 8 9 10 11 DE= -2.10D-07 DEPred=-1.52D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.37D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00169 0.00295 0.00428 0.00513 0.00663 Eigenvalues --- 0.00815 0.01186 0.01456 0.03533 0.04712 Eigenvalues --- 0.04803 0.05140 0.05464 0.05524 0.06579 Eigenvalues --- 0.07202 0.07311 0.08158 0.08608 0.12171 Eigenvalues --- 0.15793 0.15968 0.16000 0.16003 0.16017 Eigenvalues --- 0.16111 0.16811 0.18136 0.19722 0.20136 Eigenvalues --- 0.20957 0.22942 0.25396 0.28330 0.29268 Eigenvalues --- 0.30766 0.32306 0.33441 0.33981 0.34016 Eigenvalues --- 0.34028 0.34099 0.34166 0.34194 0.34206 Eigenvalues --- 0.34278 0.34908 0.36557 0.40673 0.50020 Eigenvalues --- 0.51757 0.53715 0.585201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.90071415D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32494 -0.24087 -0.09679 -0.01752 0.03023 Iteration 1 RMS(Cart)= 0.00132600 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07100 0.00000 0.00002 0.00000 0.00002 2.07102 R2 2.05808 0.00000 0.00001 -0.00002 -0.00002 2.05806 R3 2.05786 0.00000 0.00002 0.00001 0.00002 2.05788 R4 2.81190 0.00000 0.00008 -0.00002 0.00006 2.81196 R5 2.82334 0.00000 0.00002 -0.00003 0.00000 2.82334 R6 2.50450 0.00004 0.00001 0.00005 0.00006 2.50456 R7 1.81944 0.00001 0.00001 0.00001 0.00002 1.81946 R8 2.06544 0.00000 0.00003 -0.00003 0.00000 2.06544 R9 2.88540 0.00001 0.00005 0.00002 0.00008 2.88547 R10 2.71781 -0.00001 0.00005 -0.00008 -0.00004 2.71777 R11 2.06134 0.00000 0.00002 0.00000 0.00002 2.06136 R12 2.06186 0.00000 0.00001 -0.00001 0.00000 2.06186 R13 2.87754 0.00001 0.00008 0.00000 0.00008 2.87762 R14 2.06015 0.00000 0.00003 -0.00001 0.00002 2.06017 R15 2.05782 0.00000 0.00001 0.00000 0.00001 2.05782 R16 2.06084 0.00000 0.00002 -0.00001 0.00001 2.06085 R17 2.82119 0.00955 0.00000 0.00000 0.00000 2.82119 R18 1.83110 -0.00001 0.00001 -0.00003 -0.00002 1.83108 R19 2.69350 -0.00004 0.00003 -0.00010 -0.00007 2.69344 A1 1.87065 0.00000 0.00000 0.00004 0.00004 1.87068 A2 1.88449 0.00000 -0.00003 0.00000 -0.00002 1.88446 A3 1.93446 -0.00001 -0.00006 -0.00007 -0.00013 1.93433 A4 1.90340 0.00000 -0.00003 0.00004 0.00002 1.90342 A5 1.93910 0.00000 0.00009 -0.00002 0.00007 1.93918 A6 1.92986 0.00000 0.00002 0.00001 0.00003 1.92989 A7 2.13837 0.00000 0.00006 -0.00004 0.00001 2.13838 A8 2.04040 -0.00003 -0.00006 -0.00009 -0.00015 2.04025 A9 2.09285 0.00003 -0.00003 0.00011 0.00008 2.09293 A10 1.89489 0.00000 0.00004 0.00002 0.00006 1.89495 A11 1.98733 0.00000 -0.00004 -0.00002 -0.00006 1.98727 A12 1.94270 0.00000 0.00005 -0.00007 -0.00002 1.94268 A13 1.91438 0.00000 -0.00006 0.00001 -0.00005 1.91433 A14 1.90848 0.00000 0.00001 -0.00002 -0.00001 1.90847 A15 1.81422 0.00000 0.00000 0.00007 0.00007 1.81429 A16 1.88298 0.00000 0.00000 0.00001 0.00001 1.88299 A17 1.90607 0.00000 0.00008 0.00004 0.00012 1.90619 A18 1.95548 0.00000 -0.00006 -0.00002 -0.00008 1.95540 A19 1.86366 0.00000 -0.00002 0.00003 0.00001 1.86366 A20 1.92557 0.00000 0.00001 -0.00005 -0.00004 1.92553 A21 1.92726 0.00000 -0.00001 0.00000 -0.00002 1.92725 A22 1.94235 -0.00001 -0.00001 -0.00005 -0.00006 1.94230 A23 1.92890 0.00000 0.00003 0.00002 0.00004 1.92894 A24 1.94032 0.00000 0.00001 -0.00001 -0.00001 1.94031 A25 1.88618 0.00000 -0.00002 0.00000 -0.00002 1.88617 A26 1.87864 0.00000 0.00000 0.00003 0.00004 1.87867 A27 1.88523 0.00000 -0.00001 0.00001 0.00000 1.88523 A28 1.97513 0.00001 0.00005 -0.00002 0.00003 1.97516 A29 1.77328 -0.00002 0.00001 -0.00010 -0.00009 1.77319 A30 1.90178 0.00001 0.00001 0.00002 0.00002 1.90180 A31 1.77319 -0.00001 0.00001 -0.00002 -0.00002 1.77318 D1 -1.45721 -0.00001 -0.00019 -0.00097 -0.00116 -1.45837 D2 1.52119 -0.00001 -0.00042 -0.00114 -0.00156 1.51963 D3 0.62068 -0.00001 -0.00017 -0.00098 -0.00116 0.61952 D4 -2.68410 -0.00001 -0.00041 -0.00115 -0.00156 -2.68566 D5 2.73676 -0.00001 -0.00013 -0.00093 -0.00106 2.73570 D6 -0.56802 0.00000 -0.00037 -0.00110 -0.00146 -0.56948 D7 3.00300 0.00000 -0.00018 -0.00035 -0.00053 3.00247 D8 -1.14225 0.00000 -0.00026 -0.00033 -0.00059 -1.14283 D9 0.90145 0.00000 -0.00025 -0.00030 -0.00055 0.90091 D10 0.02934 0.00000 0.00006 -0.00016 -0.00009 0.02924 D11 2.16728 0.00000 -0.00001 -0.00014 -0.00015 2.16712 D12 -2.07221 0.00000 0.00000 -0.00011 -0.00011 -2.07232 D13 -2.13524 0.00000 0.00008 0.00037 0.00045 -2.13478 D14 0.84765 0.00000 -0.00014 0.00019 0.00005 0.84770 D15 3.08788 0.00000 -0.00038 -0.00095 -0.00133 3.08656 D16 1.06850 0.00000 -0.00040 -0.00101 -0.00141 1.06710 D17 -1.07242 0.00000 -0.00040 -0.00102 -0.00142 -1.07384 D18 -1.06810 0.00000 -0.00040 -0.00092 -0.00133 -1.06943 D19 -3.08748 0.00000 -0.00042 -0.00098 -0.00141 -3.08889 D20 1.05478 0.00000 -0.00042 -0.00099 -0.00142 1.05336 D21 0.97104 0.00000 -0.00042 -0.00090 -0.00132 0.96972 D22 -1.04834 0.00000 -0.00044 -0.00096 -0.00140 -1.04974 D23 3.09392 0.00000 -0.00044 -0.00097 -0.00141 3.09251 D24 1.03065 0.00000 0.00006 -0.00014 -0.00008 1.03057 D25 -1.06287 0.00000 -0.00002 -0.00011 -0.00013 -1.06301 D26 -3.10613 0.00000 0.00004 -0.00015 -0.00011 -3.10624 D27 1.07914 0.00000 -0.00056 -0.00060 -0.00117 1.07797 D28 -3.10818 0.00000 -0.00057 -0.00062 -0.00120 -3.10937 D29 -1.01485 0.00000 -0.00057 -0.00060 -0.00117 -1.01602 D30 -3.10579 0.00000 -0.00059 -0.00064 -0.00123 -3.10702 D31 -1.00993 0.00000 -0.00060 -0.00066 -0.00126 -1.01118 D32 1.08340 0.00000 -0.00059 -0.00064 -0.00123 1.08217 D33 -1.04971 0.00000 -0.00062 -0.00063 -0.00126 -1.05097 D34 1.04616 0.00000 -0.00063 -0.00065 -0.00129 1.04487 D35 3.13948 0.00000 -0.00062 -0.00063 -0.00126 3.13822 D36 0.62737 0.00000 0.00083 -0.00014 0.00069 0.62806 D37 1.81982 0.00000 -0.00096 0.00013 -0.00082 1.81900 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005835 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-5.813708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231274 0.930239 1.834946 2 1 0 -1.094687 0.417715 2.274171 3 1 0 0.659826 0.528785 2.315429 4 1 0 -0.314740 1.990372 2.069540 5 6 0 -0.185609 0.722575 0.362192 6 1 0 -1.626220 -2.350735 -0.588014 7 6 0 0.416409 -0.495622 -0.258891 8 1 0 0.202813 -0.481681 -1.330711 9 6 0 1.921611 -0.622961 -0.036053 10 1 0 2.247009 -1.566068 -0.477144 11 1 0 2.121752 -0.690233 1.034413 12 6 0 2.690235 0.540331 -0.648265 13 1 0 2.401815 1.488261 -0.193544 14 1 0 3.761436 0.408391 -0.503558 15 1 0 2.501507 0.616768 -1.719640 16 8 0 -0.872671 1.574696 -0.385075 17 8 0 -1.888971 0.908374 -1.252209 18 1 0 -2.191435 0.187798 -0.679342 19 8 0 -0.122525 -1.697392 0.318751 20 8 0 -1.534648 -1.711180 0.125850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095938 0.000000 3 H 1.089077 1.758509 0.000000 4 H 1.088983 1.767327 1.773831 0.000000 5 C 1.488023 2.138932 2.137159 2.130498 0.000000 6 H 4.310614 4.017331 4.684829 5.256214 3.524697 7 C 2.614714 3.087718 2.781328 3.483725 1.494046 8 H 3.493327 3.935429 3.811068 4.235637 2.113534 9 C 3.247766 3.939314 2.906560 4.032902 2.531688 10 H 4.209417 4.761519 3.834843 5.069164 3.443835 11 H 2.967071 3.620777 2.294392 3.767443 2.787798 12 C 3.854034 4.783440 3.592516 4.303366 3.053639 13 H 3.370359 4.411486 3.201572 3.571181 2.754973 14 H 4.656465 5.594443 4.192990 5.073333 4.053073 15 H 4.494601 5.377989 4.436363 4.916902 3.400855 16 O 2.399001 2.908520 3.276461 2.551315 1.325357 17 O 3.504134 3.647875 4.400965 3.831832 2.354199 18 H 3.273391 3.158949 4.149050 3.785184 2.322524 19 O 3.035640 3.040138 3.091061 4.086785 2.421179 20 O 3.405420 3.056312 3.824580 4.355181 2.792656 6 7 8 9 10 6 H 0.000000 7 C 2.778866 0.000000 8 H 2.718515 1.092984 0.000000 9 C 3.984591 1.526927 2.156470 0.000000 10 H 3.953467 2.131803 2.466416 1.090823 0.000000 11 H 4.408722 2.149117 3.052807 1.091091 1.751451 12 C 5.195544 2.528853 2.774439 1.522772 2.159317 13 H 5.578402 2.807472 3.163768 2.170866 3.071371 14 H 6.053656 3.473659 3.760347 2.160371 2.488508 15 H 5.208146 2.778279 2.577179 2.169717 2.524547 16 O 4.002254 2.442103 2.505910 3.572048 4.427785 17 O 3.336464 2.876223 2.512763 4.283055 4.881590 18 H 2.602299 2.728496 2.570002 4.241261 4.776684 19 O 1.873547 1.438183 2.074734 2.336403 2.503076 20 O 0.962818 2.330714 2.579149 3.627142 3.832178 11 12 13 14 15 11 H 0.000000 12 C 2.160755 0.000000 13 H 2.516376 1.090197 0.000000 14 H 2.502178 1.088953 1.763746 0.000000 15 H 3.072014 1.090553 1.760230 1.763433 0.000000 16 O 4.013903 3.719339 3.281221 4.780089 3.752835 17 O 4.885701 4.633501 4.457340 5.721675 4.424910 18 H 4.723502 4.894482 4.798453 5.959550 4.825966 19 O 2.561897 3.722115 4.096721 4.493959 4.049188 20 O 3.903470 4.849556 5.082733 5.739098 5.011560 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936290 0.968964 0.000000 19 O 3.429964 3.518276 2.971619 0.000000 20 O 3.390611 2.981050 2.164676 1.425304 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233873 -0.817904 1.889394 2 1 0 1.099373 -0.283658 2.297526 3 1 0 -0.655921 -0.380927 2.340403 4 1 0 0.309909 -1.861313 2.191719 5 6 0 0.193488 -0.704820 0.406224 6 1 0 1.656319 2.292210 -0.734579 7 6 0 -0.399038 0.474773 -0.293525 8 1 0 -0.182664 0.390807 -1.361583 9 6 0 -1.903985 0.625509 -0.083955 10 1 0 -2.222145 1.540400 -0.585595 11 1 0 -2.106560 0.762525 0.979374 12 6 0 -2.678409 -0.569835 -0.622708 13 1 0 -2.397293 -1.488436 -0.107272 14 1 0 -3.749126 -0.422220 -0.490064 15 1 0 -2.487303 -0.715985 -1.686393 16 8 0 0.877073 -1.607363 -0.282760 17 8 0 1.899946 -1.004354 -1.187681 18 1 0 2.205487 -0.250426 -0.661252 19 8 0 0.146040 1.707728 0.207556 20 8 0 1.558735 1.700325 0.018527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7517596 1.3150933 1.0579527 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 509.4395834253 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 = 509.4274283441 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 -0.000213 -0.000183 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844150866 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000167 -0.000001784 -0.000002946 2 1 -0.000000504 0.000009696 -0.000003400 3 1 -0.000005887 -0.000004727 -0.000005462 4 1 0.000003322 -0.000000308 -0.000000013 5 6 0.000013433 -0.000029381 0.000004965 6 1 -0.000002393 -0.000002428 0.000000605 7 6 0.000017433 -0.000000838 0.000011998 8 1 0.000000823 0.000002412 0.000002237 9 6 0.000000835 0.000007913 -0.000007236 10 1 -0.000002077 0.000003112 -0.000000643 11 1 -0.000005474 0.000002366 -0.000003809 12 6 -0.000008494 -0.000002298 0.000002617 13 1 0.000000798 -0.000003610 -0.000000818 14 1 -0.000002202 -0.000001312 0.000000948 15 1 -0.000000042 -0.000001330 0.000004458 16 8 0.006484632 0.004283393 0.005548907 17 8 -0.006500532 -0.004273992 -0.005548619 18 1 0.000003266 0.000004807 0.000000475 19 8 -0.000021695 0.000011249 -0.000005083 20 8 0.000024592 -0.000002940 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500532 RMS 0.001744050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009550464 RMS 0.001023933 Search for a local minimum. Step number 12 out of a maximum of 97 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 4 5 6 7 8 9 10 11 12 DE= -9.47D-08 DEPred=-5.81D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.64D-03 DXMaxT set to 3.32D-01 ITU= 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00117 0.00290 0.00405 0.00522 0.00661 Eigenvalues --- 0.00787 0.01187 0.01524 0.03554 0.04715 Eigenvalues --- 0.04811 0.05128 0.05465 0.05526 0.06543 Eigenvalues --- 0.07205 0.07307 0.08237 0.08619 0.12209 Eigenvalues --- 0.15898 0.15973 0.16003 0.16012 0.16054 Eigenvalues --- 0.16230 0.16802 0.18249 0.19682 0.20192 Eigenvalues --- 0.20718 0.22989 0.25516 0.27887 0.29310 Eigenvalues --- 0.31073 0.32241 0.33452 0.34005 0.34016 Eigenvalues --- 0.34062 0.34110 0.34160 0.34200 0.34261 Eigenvalues --- 0.34404 0.36176 0.37231 0.39607 0.50301 Eigenvalues --- 0.51574 0.54623 0.586971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.88992325D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40595 -0.30547 -0.06607 -0.04738 0.01297 Iteration 1 RMS(Cart)= 0.00110999 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07102 -0.00001 0.00002 -0.00002 0.00000 2.07102 R2 2.05806 -0.00001 -0.00001 -0.00002 -0.00003 2.05803 R3 2.05788 0.00000 0.00001 0.00000 0.00001 2.05789 R4 2.81196 -0.00001 0.00005 -0.00002 0.00003 2.81198 R5 2.82334 -0.00001 0.00000 -0.00001 -0.00001 2.82332 R6 2.50456 0.00002 0.00003 0.00002 0.00004 2.50461 R7 1.81946 0.00000 0.00001 -0.00001 0.00000 1.81946 R8 2.06544 0.00000 0.00001 -0.00001 0.00000 2.06545 R9 2.88547 -0.00002 0.00005 -0.00006 -0.00002 2.88546 R10 2.71777 -0.00001 0.00000 -0.00004 -0.00004 2.71773 R11 2.06136 0.00000 0.00001 -0.00001 0.00001 2.06136 R12 2.06186 0.00000 0.00000 -0.00002 -0.00002 2.06185 R13 2.87762 -0.00002 0.00005 -0.00004 0.00002 2.87764 R14 2.06017 0.00000 0.00002 -0.00001 0.00001 2.06018 R15 2.05782 0.00000 0.00000 -0.00001 0.00000 2.05782 R16 2.06085 0.00000 0.00001 -0.00002 -0.00001 2.06084 R17 2.82119 0.00955 0.00000 0.00000 0.00000 2.82119 R18 1.83108 0.00000 -0.00001 -0.00001 -0.00002 1.83105 R19 2.69344 -0.00002 -0.00002 -0.00004 -0.00005 2.69338 A1 1.87068 0.00000 0.00001 0.00002 0.00004 1.87072 A2 1.88446 0.00000 -0.00002 -0.00003 -0.00005 1.88442 A3 1.93433 0.00000 -0.00007 -0.00003 -0.00011 1.93422 A4 1.90342 0.00000 0.00000 0.00003 0.00004 1.90345 A5 1.93918 -0.00001 0.00005 -0.00001 0.00004 1.93922 A6 1.92989 0.00000 0.00002 0.00002 0.00004 1.92993 A7 2.13838 0.00000 0.00002 0.00000 0.00002 2.13840 A8 2.04025 -0.00001 -0.00008 -0.00001 -0.00009 2.04017 A9 2.09293 0.00001 0.00002 -0.00001 0.00001 2.09294 A10 1.89495 0.00000 0.00003 -0.00002 0.00002 1.89497 A11 1.98727 0.00000 -0.00004 -0.00002 -0.00006 1.98721 A12 1.94268 0.00000 0.00000 -0.00001 0.00000 1.94268 A13 1.91433 0.00000 -0.00003 -0.00002 -0.00005 1.91428 A14 1.90847 0.00000 0.00000 0.00002 0.00003 1.90850 A15 1.81429 0.00000 0.00004 0.00004 0.00007 1.81437 A16 1.88299 0.00000 0.00001 0.00000 0.00001 1.88300 A17 1.90619 0.00000 0.00008 -0.00002 0.00006 1.90625 A18 1.95540 0.00000 -0.00005 -0.00003 -0.00008 1.95532 A19 1.86366 0.00000 0.00000 0.00003 0.00003 1.86369 A20 1.92553 0.00000 -0.00001 0.00002 0.00001 1.92554 A21 1.92725 0.00000 -0.00001 0.00000 -0.00001 1.92723 A22 1.94230 0.00000 -0.00003 0.00000 -0.00003 1.94227 A23 1.92894 0.00000 0.00002 -0.00002 0.00001 1.92895 A24 1.94031 0.00000 0.00000 -0.00001 -0.00001 1.94029 A25 1.88617 0.00000 -0.00001 0.00001 -0.00001 1.88616 A26 1.87867 0.00000 0.00002 0.00002 0.00004 1.87871 A27 1.88523 0.00000 0.00000 0.00001 0.00001 1.88524 A28 1.97516 -0.00002 0.00001 -0.00009 -0.00008 1.97508 A29 1.77319 -0.00001 -0.00003 -0.00001 -0.00004 1.77315 A30 1.90180 0.00001 0.00002 -0.00001 0.00000 1.90180 A31 1.77318 0.00000 0.00001 0.00000 0.00001 1.77319 D1 -1.45837 -0.00001 -0.00052 -0.00113 -0.00166 -1.46003 D2 1.51963 -0.00001 -0.00077 -0.00128 -0.00205 1.51758 D3 0.61952 -0.00001 -0.00052 -0.00113 -0.00165 0.61787 D4 -2.68566 -0.00001 -0.00077 -0.00128 -0.00205 -2.68771 D5 2.73570 -0.00001 -0.00047 -0.00109 -0.00155 2.73415 D6 -0.56948 -0.00001 -0.00072 -0.00123 -0.00195 -0.57143 D7 3.00247 0.00000 -0.00028 -0.00036 -0.00065 3.00182 D8 -1.14283 0.00000 -0.00033 -0.00041 -0.00074 -1.14357 D9 0.90091 0.00000 -0.00031 -0.00038 -0.00069 0.90022 D10 0.02924 0.00000 -0.00002 -0.00021 -0.00023 0.02901 D11 2.16712 0.00000 -0.00006 -0.00026 -0.00032 2.16680 D12 -2.07232 0.00000 -0.00004 -0.00023 -0.00027 -2.07259 D13 -2.13478 0.00000 0.00021 0.00008 0.00029 -2.13449 D14 0.84770 0.00000 -0.00003 -0.00006 -0.00009 0.84761 D15 3.08656 0.00000 -0.00065 -0.00009 -0.00074 3.08581 D16 1.06710 0.00000 -0.00069 -0.00012 -0.00081 1.06628 D17 -1.07384 0.00000 -0.00069 -0.00009 -0.00078 -1.07462 D18 -1.06943 0.00000 -0.00066 -0.00014 -0.00080 -1.07023 D19 -3.08889 0.00000 -0.00070 -0.00017 -0.00087 -3.08976 D20 1.05336 0.00000 -0.00070 -0.00014 -0.00084 1.05252 D21 0.96972 0.00000 -0.00065 -0.00010 -0.00075 0.96897 D22 -1.04974 0.00000 -0.00069 -0.00013 -0.00082 -1.05056 D23 3.09251 0.00000 -0.00070 -0.00010 -0.00079 3.09172 D24 1.03057 0.00000 -0.00002 -0.00004 -0.00006 1.03051 D25 -1.06301 0.00000 -0.00006 -0.00004 -0.00010 -1.06311 D26 -3.10624 0.00000 -0.00004 -0.00005 -0.00009 -3.10633 D27 1.07797 0.00000 -0.00065 -0.00019 -0.00084 1.07713 D28 -3.10937 0.00000 -0.00067 -0.00020 -0.00086 -3.11023 D29 -1.01602 0.00000 -0.00065 -0.00021 -0.00086 -1.01688 D30 -3.10702 0.00000 -0.00069 -0.00019 -0.00088 -3.10790 D31 -1.01118 0.00000 -0.00070 -0.00020 -0.00090 -1.01209 D32 1.08217 0.00000 -0.00069 -0.00021 -0.00090 1.08127 D33 -1.05097 0.00000 -0.00070 -0.00014 -0.00085 -1.05182 D34 1.04487 0.00000 -0.00072 -0.00015 -0.00087 1.04400 D35 3.13822 0.00000 -0.00071 -0.00016 -0.00086 3.13736 D36 0.62806 0.00000 0.00047 0.00055 0.00103 0.62909 D37 1.81900 0.00000 -0.00043 0.00010 -0.00033 1.81867 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004395 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-3.592612D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231854 0.929724 1.835330 2 1 0 -1.096576 0.418587 2.273592 3 1 0 0.658111 0.526459 2.316362 4 1 0 -0.313644 1.989908 2.070318 5 6 0 -0.185454 0.722552 0.362516 6 1 0 -1.625895 -2.350476 -0.588019 7 6 0 0.416627 -0.495543 -0.258689 8 1 0 0.203030 -0.481525 -1.330509 9 6 0 1.921851 -0.622670 -0.035939 10 1 0 2.247245 -1.566065 -0.476424 11 1 0 2.122182 -0.689136 1.034533 12 6 0 2.690262 0.540264 -0.649119 13 1 0 2.401182 1.488576 -0.195608 14 1 0 3.761449 0.408982 -0.503730 15 1 0 2.502022 0.615364 -1.720670 16 8 0 -0.872365 1.574862 -0.384714 17 8 0 -1.888423 0.908636 -1.252205 18 1 0 -2.191632 0.188529 -0.679161 19 8 0 -0.122186 -1.697380 0.318873 20 8 0 -1.534300 -1.711220 0.126109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095937 0.000000 3 H 1.089061 1.758520 0.000000 4 H 1.088990 1.767301 1.773846 0.000000 5 C 1.488037 2.138866 2.137187 2.130543 0.000000 6 H 4.309952 4.017052 4.682827 5.256205 3.524470 7 C 2.614733 3.088342 2.780951 3.483538 1.494039 8 H 3.493320 3.935571 3.810880 4.235630 2.113541 9 C 3.248080 3.940692 2.907036 4.032285 2.531625 10 H 4.209407 4.762622 3.834535 5.068431 3.443779 11 H 2.967065 3.622529 2.294398 3.766082 2.787410 12 C 3.855247 4.785100 3.594984 4.303517 3.053912 13 H 3.371929 4.413177 3.205302 3.571559 2.754810 14 H 4.657128 5.595892 4.194929 5.072616 4.052992 15 H 4.496447 5.379847 4.439093 4.918225 3.402011 16 O 2.398969 2.907548 3.276785 2.551786 1.325380 17 O 3.503931 3.646699 4.400633 3.832523 2.354157 18 H 3.273035 3.157661 4.148300 3.785688 2.322718 19 O 3.035349 3.040999 3.089383 4.086601 2.421152 20 O 3.404759 3.056037 3.822445 4.355261 2.792583 6 7 8 9 10 6 H 0.000000 7 C 2.778692 0.000000 8 H 2.718315 1.092987 0.000000 9 C 3.984546 1.526918 2.156428 0.000000 10 H 3.953348 2.131804 2.466679 1.090826 0.000000 11 H 4.409173 2.149144 3.052814 1.091082 1.751467 12 C 5.195125 2.528784 2.773927 1.522781 2.159331 13 H 5.577603 2.806985 3.162463 2.170855 3.071382 14 H 6.053526 3.473621 3.760174 2.160382 2.488849 15 H 5.207571 2.778557 2.576966 2.169711 2.524221 16 O 4.002177 2.442122 2.505939 3.571895 4.427843 17 O 3.336446 2.876116 2.512539 4.282802 4.881570 18 H 2.602867 2.729059 2.570531 4.241759 4.777377 19 O 1.873534 1.438162 2.074736 2.336446 2.502787 20 O 0.962817 2.330677 2.579186 3.627145 3.831996 11 12 13 14 15 11 H 0.000000 12 C 2.160746 0.000000 13 H 2.516648 1.090199 0.000000 14 H 2.501862 1.088951 1.763742 0.000000 15 H 3.071994 1.090549 1.760251 1.763432 0.000000 16 O 4.013385 3.719222 3.280139 4.779714 3.753918 17 O 4.885386 4.632900 4.455719 5.721094 4.425095 18 H 4.723985 4.894641 4.797695 5.959743 4.826729 19 O 2.562404 3.722086 4.096631 4.494002 4.049072 20 O 3.903812 4.849441 5.082343 5.739068 5.011534 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936255 0.968952 0.000000 19 O 3.430069 3.518408 2.972429 0.000000 20 O 3.390786 2.981408 2.165546 1.425277 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235499 -0.816594 1.889880 2 1 0 1.102400 -0.283530 2.296578 3 1 0 -0.653020 -0.377725 2.341523 4 1 0 0.310123 -1.859891 2.192966 5 6 0 0.193747 -0.704576 0.406653 6 1 0 1.655535 2.291905 -0.736222 7 6 0 -0.399290 0.474558 -0.293420 8 1 0 -0.183346 0.390132 -1.361530 9 6 0 -1.904193 0.624958 -0.083359 10 1 0 -2.222677 1.539941 -0.584634 11 1 0 -2.106540 0.761554 0.980059 12 6 0 -2.678463 -0.570403 -0.622319 13 1 0 -2.396351 -1.489231 -0.107826 14 1 0 -3.749136 -0.423492 -0.488565 15 1 0 -2.488258 -0.715611 -1.686290 16 8 0 0.877014 -1.607480 -0.282218 17 8 0 1.899190 -1.004801 -1.188146 18 1 0 2.205591 -0.251092 -0.661925 19 8 0 0.145712 1.707841 0.206874 20 8 0 1.558320 1.700614 0.017397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7515538 1.3151096 1.0580424 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 509.4393786534 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 = 509.4272241884 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 -0.000195 -0.000073 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844150927 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003060 -0.000003457 -0.000012883 2 1 0.000000461 0.000010236 -0.000000269 3 1 -0.000002584 -0.000005954 -0.000006768 4 1 0.000003062 0.000001152 0.000002298 5 6 0.000000243 -0.000024976 0.000013945 6 1 -0.000002752 -0.000003392 0.000000329 7 6 0.000024372 -0.000000488 0.000006780 8 1 -0.000002984 0.000001143 0.000004544 9 6 0.000003807 0.000011843 -0.000014414 10 1 0.000000180 0.000004115 0.000000880 11 1 -0.000007387 0.000000832 0.000000967 12 6 -0.000007535 -0.000006321 0.000009268 13 1 0.000003137 -0.000003961 -0.000001858 14 1 -0.000000467 -0.000002699 -0.000001323 15 1 -0.000001762 0.000001855 0.000003059 16 8 0.006486007 0.004275254 0.005545744 17 8 -0.006497748 -0.004267582 -0.005548207 18 1 0.000002995 0.000002249 0.000000682 19 8 -0.000008548 0.000011520 -0.000001508 20 8 0.000010562 -0.000001370 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497748 RMS 0.001743176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009546657 RMS 0.001023522 Search for a local minimum. Step number 13 out of a maximum of 97 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 4 5 6 7 8 9 10 11 12 13 DE= -6.06D-08 DEPred=-3.59D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.97D-03 DXMaxT set to 3.32D-01 ITU= 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00077 0.00286 0.00399 0.00545 0.00662 Eigenvalues --- 0.00729 0.01213 0.01507 0.03550 0.04710 Eigenvalues --- 0.04838 0.05122 0.05467 0.05530 0.06506 Eigenvalues --- 0.07215 0.07325 0.08242 0.08697 0.12245 Eigenvalues --- 0.15904 0.15977 0.16002 0.16015 0.16122 Eigenvalues --- 0.16541 0.16699 0.18314 0.19577 0.20207 Eigenvalues --- 0.21176 0.23399 0.25544 0.28223 0.29646 Eigenvalues --- 0.30671 0.32347 0.33448 0.33956 0.34024 Eigenvalues --- 0.34069 0.34123 0.34162 0.34194 0.34261 Eigenvalues --- 0.34545 0.35223 0.36931 0.40352 0.49865 Eigenvalues --- 0.51773 0.55190 0.587631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.88626635D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22109 -1.19336 -0.20937 0.13061 0.05103 Iteration 1 RMS(Cart)= 0.00154851 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07102 -0.00001 -0.00001 0.00000 -0.00001 2.07101 R2 2.05803 0.00000 -0.00004 -0.00001 -0.00005 2.05798 R3 2.05789 0.00000 0.00001 0.00002 0.00003 2.05792 R4 2.81198 -0.00002 0.00000 0.00000 0.00000 2.81198 R5 2.82332 -0.00001 -0.00004 0.00001 -0.00003 2.82330 R6 2.50461 0.00001 0.00007 0.00001 0.00008 2.50469 R7 1.81946 0.00000 0.00000 0.00000 0.00000 1.81946 R8 2.06545 0.00000 -0.00001 0.00001 0.00000 2.06545 R9 2.88546 -0.00001 -0.00004 0.00001 -0.00002 2.88543 R10 2.71773 -0.00001 -0.00006 -0.00002 -0.00008 2.71765 R11 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R12 2.06185 0.00000 -0.00002 0.00001 -0.00001 2.06184 R13 2.87764 -0.00002 -0.00001 0.00000 -0.00001 2.87763 R14 2.06018 -0.00001 0.00000 0.00000 0.00000 2.06018 R15 2.05782 0.00000 -0.00001 0.00000 -0.00001 2.05781 R16 2.06084 0.00000 -0.00002 0.00000 -0.00001 2.06083 R17 2.82119 0.00955 0.00000 0.00000 0.00000 2.82119 R18 1.83105 0.00000 -0.00003 -0.00001 -0.00004 1.83102 R19 2.69338 -0.00001 -0.00011 0.00002 -0.00008 2.69330 A1 1.87072 0.00000 0.00005 0.00002 0.00007 1.87079 A2 1.88442 0.00000 -0.00005 -0.00005 -0.00010 1.88432 A3 1.93422 0.00001 -0.00010 -0.00002 -0.00012 1.93410 A4 1.90345 0.00000 0.00004 0.00001 0.00005 1.90351 A5 1.93922 -0.00001 0.00002 -0.00003 -0.00001 1.93920 A6 1.92993 0.00000 0.00003 0.00007 0.00011 1.93003 A7 2.13840 0.00000 0.00003 0.00001 0.00004 2.13844 A8 2.04017 0.00000 -0.00013 0.00000 -0.00013 2.04004 A9 2.09294 0.00000 0.00005 0.00000 0.00005 2.09299 A10 1.89497 0.00000 0.00001 0.00000 0.00001 1.89499 A11 1.98721 0.00000 -0.00005 -0.00001 -0.00006 1.98716 A12 1.94268 0.00000 -0.00001 -0.00004 -0.00005 1.94263 A13 1.91428 0.00000 -0.00005 0.00003 -0.00002 1.91427 A14 1.90850 0.00000 0.00002 0.00001 0.00003 1.90853 A15 1.81437 0.00000 0.00007 0.00001 0.00008 1.81445 A16 1.88300 0.00000 0.00001 -0.00001 0.00000 1.88300 A17 1.90625 -0.00001 0.00003 0.00002 0.00005 1.90630 A18 1.95532 0.00001 -0.00007 0.00001 -0.00006 1.95526 A19 1.86369 0.00000 0.00004 -0.00001 0.00003 1.86372 A20 1.92554 0.00000 0.00000 -0.00001 -0.00001 1.92553 A21 1.92723 0.00000 -0.00001 -0.00001 -0.00001 1.92722 A22 1.94227 0.00000 -0.00003 0.00001 -0.00002 1.94225 A23 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A24 1.94029 0.00000 -0.00002 0.00000 -0.00002 1.94028 A25 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A26 1.87871 0.00000 0.00004 -0.00001 0.00003 1.87874 A27 1.88524 0.00000 0.00001 -0.00001 0.00001 1.88524 A28 1.97508 -0.00002 -0.00010 0.00000 -0.00011 1.97497 A29 1.77315 -0.00001 -0.00008 0.00001 -0.00007 1.77308 A30 1.90180 0.00001 0.00003 -0.00002 0.00000 1.90180 A31 1.77319 0.00001 0.00002 0.00001 0.00003 1.77322 D1 -1.46003 -0.00001 -0.00194 -0.00140 -0.00334 -1.46337 D2 1.51758 0.00000 -0.00228 -0.00138 -0.00366 1.51392 D3 0.61787 -0.00001 -0.00193 -0.00141 -0.00334 0.61453 D4 -2.68771 0.00000 -0.00227 -0.00139 -0.00366 -2.69136 D5 2.73415 -0.00001 -0.00184 -0.00137 -0.00321 2.73094 D6 -0.57143 -0.00001 -0.00218 -0.00135 -0.00353 -0.57496 D7 3.00182 0.00000 -0.00055 -0.00015 -0.00070 3.00112 D8 -1.14357 0.00000 -0.00064 -0.00012 -0.00076 -1.14433 D9 0.90022 0.00000 -0.00058 -0.00014 -0.00073 0.89949 D10 0.02901 0.00000 -0.00018 -0.00018 -0.00036 0.02865 D11 2.16680 0.00000 -0.00027 -0.00014 -0.00041 2.16639 D12 -2.07259 0.00000 -0.00022 -0.00017 -0.00038 -2.07298 D13 -2.13449 0.00000 0.00016 0.00019 0.00035 -2.13414 D14 0.84761 0.00000 -0.00017 0.00021 0.00004 0.84765 D15 3.08581 0.00000 -0.00073 -0.00004 -0.00077 3.08504 D16 1.06628 0.00000 -0.00080 -0.00003 -0.00083 1.06545 D17 -1.07462 0.00000 -0.00077 -0.00004 -0.00081 -1.07543 D18 -1.07023 0.00000 -0.00078 -0.00002 -0.00080 -1.07103 D19 -3.08976 0.00000 -0.00085 -0.00001 -0.00087 -3.09063 D20 1.05252 0.00000 -0.00082 -0.00002 -0.00085 1.05167 D21 0.96897 0.00000 -0.00074 0.00001 -0.00073 0.96824 D22 -1.05056 0.00000 -0.00081 0.00002 -0.00079 -1.05136 D23 3.09172 0.00000 -0.00078 0.00000 -0.00078 3.09094 D24 1.03051 0.00000 -0.00002 0.00003 0.00001 1.03052 D25 -1.06311 0.00000 -0.00005 0.00004 0.00000 -1.06311 D26 -3.10633 0.00000 -0.00004 0.00000 -0.00004 -3.10637 D27 1.07713 0.00000 -0.00080 0.00015 -0.00065 1.07649 D28 -3.11023 0.00000 -0.00082 0.00016 -0.00066 -3.11090 D29 -1.01688 0.00000 -0.00082 0.00015 -0.00067 -1.01754 D30 -3.10790 0.00000 -0.00084 0.00015 -0.00069 -3.10859 D31 -1.01209 0.00000 -0.00086 0.00015 -0.00071 -1.01279 D32 1.08127 0.00000 -0.00086 0.00015 -0.00071 1.08056 D33 -1.05182 0.00000 -0.00079 0.00013 -0.00066 -1.05248 D34 1.04400 0.00000 -0.00081 0.00013 -0.00068 1.04332 D35 3.13736 0.00000 -0.00081 0.00012 -0.00068 3.13668 D36 0.62909 0.00000 0.00102 -0.00010 0.00092 0.63001 D37 1.81867 0.00000 -0.00019 -0.00004 -0.00023 1.81844 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007211 0.001800 NO RMS Displacement 0.001548 0.001200 NO Predicted change in Energy=-4.189115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232525 0.929166 1.835687 2 1 0 -1.099472 0.420782 2.272738 3 1 0 0.655548 0.522643 2.317420 4 1 0 -0.311040 1.989507 2.071162 5 6 0 -0.185352 0.722464 0.362832 6 1 0 -1.625352 -2.350490 -0.587894 7 6 0 0.416886 -0.495478 -0.258485 8 1 0 0.203244 -0.481429 -1.330297 9 6 0 1.922140 -0.622270 -0.035833 10 1 0 2.247587 -1.565943 -0.475684 11 1 0 2.122672 -0.687885 1.034649 12 6 0 2.690269 0.540315 -0.650021 13 1 0 2.400625 1.488988 -0.197629 14 1 0 3.761457 0.409650 -0.504113 15 1 0 2.502365 0.614141 -1.721714 16 8 0 -0.872117 1.574996 -0.384356 17 8 0 -1.887973 0.908853 -1.252148 18 1 0 -2.191821 0.189192 -0.678918 19 8 0 -0.121713 -1.697370 0.319060 20 8 0 -1.533793 -1.711401 0.126388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095931 0.000000 3 H 1.089036 1.758541 0.000000 4 H 1.089006 1.767245 1.773872 0.000000 5 C 1.488037 2.138778 2.137160 2.130630 0.000000 6 H 4.309275 4.017426 4.679556 5.256763 3.524277 7 C 2.614748 3.089655 2.780075 3.483142 1.494024 8 H 3.493298 3.936104 3.810325 4.235556 2.113540 9 C 3.248403 3.943044 2.907384 4.030868 2.531554 10 H 4.209390 4.764841 3.833825 5.066974 3.443705 11 H 2.967064 3.625496 2.294195 3.763740 2.787005 12 C 3.856511 4.787373 3.598069 4.302656 3.054217 13 H 3.373612 4.415253 3.210076 3.570863 2.754805 14 H 4.657946 5.598184 4.197677 5.070821 4.052992 15 H 4.498218 5.382031 4.442263 4.918616 3.403069 16 O 2.398910 2.905865 3.277316 2.552684 1.325424 17 O 3.503662 3.644828 4.400053 3.833917 2.354107 18 H 3.272559 3.155809 4.146895 3.787005 2.322831 19 O 3.034985 3.042933 3.086428 4.086412 2.421067 20 O 3.404056 3.056413 3.819003 4.355914 2.792472 6 7 8 9 10 6 H 0.000000 7 C 2.778546 0.000000 8 H 2.718145 1.092987 0.000000 9 C 3.984497 1.526905 2.156404 0.000000 10 H 3.953196 2.131792 2.466956 1.090827 0.000000 11 H 4.409601 2.149168 3.052834 1.091078 1.751484 12 C 5.194728 2.528722 2.773451 1.522777 2.159325 13 H 5.576952 2.806604 3.161323 2.170837 3.071374 14 H 6.053355 3.473578 3.759984 2.160378 2.489092 15 H 5.206979 2.778761 2.576711 2.169692 2.523939 16 O 4.002278 2.442179 2.506011 3.571739 4.427911 17 O 3.336693 2.876089 2.512405 4.282606 4.881635 18 H 2.603681 2.729632 2.571062 4.242252 4.778090 19 O 1.873516 1.438121 2.074726 2.336477 2.502493 20 O 0.962817 2.330611 2.579159 3.627120 3.831773 11 12 13 14 15 11 H 0.000000 12 C 2.160730 0.000000 13 H 2.516852 1.090198 0.000000 14 H 2.501597 1.088948 1.763736 0.000000 15 H 3.071966 1.090543 1.760267 1.763429 0.000000 16 O 4.012850 3.719104 3.279193 4.779371 3.754850 17 O 4.885108 4.632350 4.454283 5.720561 4.425201 18 H 4.724450 4.894785 4.797048 5.959923 4.827358 19 O 2.562887 3.722041 4.096588 4.494014 4.048904 20 O 3.904134 4.849302 5.082039 5.738995 5.011406 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936191 0.968932 0.000000 19 O 3.430201 3.518631 2.973284 0.000000 20 O 3.391029 2.981868 2.166511 1.425233 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237269 -0.815165 1.890363 2 1 0 1.106496 -0.284659 2.295420 3 1 0 -0.649192 -0.372923 2.342700 4 1 0 0.308877 -1.858427 2.194358 5 6 0 0.194070 -0.704265 0.407093 6 1 0 1.654548 2.291812 -0.737920 7 6 0 -0.399577 0.474333 -0.293333 8 1 0 -0.184051 0.389437 -1.361491 9 6 0 -1.904437 0.624301 -0.082746 10 1 0 -2.223307 1.539346 -0.583663 11 1 0 -2.106536 0.760489 0.980767 12 6 0 -2.678514 -0.571106 -0.621871 13 1 0 -2.395500 -1.490112 -0.108194 14 1 0 -3.749152 -0.424849 -0.487148 15 1 0 -2.489091 -0.715491 -1.686087 16 8 0 0.876995 -1.607604 -0.281631 17 8 0 1.898494 -1.005297 -1.188571 18 1 0 2.205672 -0.251757 -0.662596 19 8 0 0.145283 1.707955 0.206162 20 8 0 1.557774 1.701014 0.016141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7513359 1.3151331 1.0581187 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 509.4392875788 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 = 509.4271339082 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 -0.000206 -0.000088 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844151012 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002831 -0.000004717 -0.000018859 2 1 0.000000274 0.000009599 0.000002728 3 1 0.000000049 -0.000005337 -0.000004244 4 1 0.000002224 0.000002417 0.000004410 5 6 -0.000017878 -0.000004065 0.000014850 6 1 -0.000002046 -0.000003636 -0.000000498 7 6 0.000024824 0.000007765 0.000001963 8 1 -0.000004306 -0.000000475 0.000004373 9 6 0.000006594 0.000010526 -0.000019779 10 1 0.000002631 0.000002814 0.000002111 11 1 -0.000009110 -0.000000757 0.000003187 12 6 -0.000004513 -0.000007186 0.000013626 13 1 0.000004292 -0.000002353 -0.000002241 14 1 0.000001644 -0.000003235 -0.000003144 15 1 -0.000002969 0.000004918 0.000000437 16 8 0.006491696 0.004255769 0.005543043 17 8 -0.006486308 -0.004254918 -0.005545232 18 1 -0.000002804 -0.000007339 0.000002150 19 8 0.000012564 -0.000001650 0.000004403 20 8 -0.000014026 0.000001860 -0.000003285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006491696 RMS 0.001741209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009538835 RMS 0.001022685 Search for a local minimum. Step number 14 out of a maximum of 97 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 4 5 6 7 8 9 10 11 12 13 14 DE= -8.46D-08 DEPred=-4.19D-08 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.22D-03 DXMaxT set to 3.32D-01 ITU= 0 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00047 0.00280 0.00382 0.00559 0.00595 Eigenvalues --- 0.00685 0.01222 0.01453 0.03555 0.04690 Eigenvalues --- 0.04848 0.05131 0.05467 0.05528 0.06539 Eigenvalues --- 0.07215 0.07324 0.08222 0.08666 0.12254 Eigenvalues --- 0.15900 0.15967 0.15996 0.16004 0.16105 Eigenvalues --- 0.16232 0.16889 0.18396 0.19440 0.20252 Eigenvalues --- 0.21760 0.23036 0.25763 0.28739 0.30053 Eigenvalues --- 0.30555 0.32959 0.33459 0.33669 0.34024 Eigenvalues --- 0.34083 0.34092 0.34165 0.34195 0.34256 Eigenvalues --- 0.34419 0.35000 0.36680 0.43287 0.49757 Eigenvalues --- 0.51861 0.54443 0.597201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.88127245D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.67080 -4.17367 0.94035 0.69287 -0.13035 Iteration 1 RMS(Cart)= 0.00262572 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07101 0.00000 -0.00003 0.00001 -0.00003 2.07098 R2 2.05798 0.00000 -0.00007 0.00000 -0.00007 2.05791 R3 2.05792 0.00000 0.00006 0.00002 0.00008 2.05800 R4 2.81198 -0.00002 -0.00006 0.00001 -0.00005 2.81193 R5 2.82330 0.00000 -0.00005 0.00002 -0.00003 2.82327 R6 2.50469 -0.00001 0.00013 -0.00001 0.00012 2.50481 R7 1.81946 0.00000 -0.00001 0.00002 0.00001 1.81947 R8 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06543 R9 2.88543 0.00000 -0.00008 0.00005 -0.00003 2.88540 R10 2.71765 0.00000 -0.00012 0.00006 -0.00005 2.71760 R11 2.06136 0.00000 -0.00001 0.00001 0.00000 2.06137 R12 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R13 2.87763 -0.00001 -0.00007 0.00004 -0.00004 2.87759 R14 2.06018 0.00000 -0.00002 0.00001 -0.00001 2.06016 R15 2.05781 0.00000 -0.00001 0.00001 0.00000 2.05782 R16 2.06083 0.00000 -0.00002 0.00001 0.00000 2.06082 R17 2.82119 0.00954 0.00000 0.00000 0.00000 2.82119 R18 1.83102 0.00001 -0.00005 0.00003 -0.00002 1.83100 R19 2.69330 0.00002 -0.00010 0.00005 -0.00005 2.69325 A1 1.87079 0.00000 0.00011 0.00003 0.00014 1.87093 A2 1.88432 -0.00001 -0.00019 -0.00006 -0.00025 1.88406 A3 1.93410 0.00001 -0.00010 -0.00003 -0.00012 1.93398 A4 1.90351 0.00000 0.00007 -0.00001 0.00006 1.90357 A5 1.93920 -0.00001 -0.00011 0.00003 -0.00008 1.93912 A6 1.93003 0.00001 0.00021 0.00003 0.00025 1.93028 A7 2.13844 0.00000 0.00007 0.00009 0.00016 2.13860 A8 2.04004 0.00001 -0.00015 -0.00006 -0.00020 2.03983 A9 2.09299 -0.00001 0.00006 -0.00003 0.00003 2.09302 A10 1.89499 -0.00001 -0.00001 -0.00003 -0.00004 1.89495 A11 1.98716 0.00001 -0.00005 0.00007 0.00002 1.98718 A12 1.94263 0.00000 -0.00011 0.00006 -0.00005 1.94258 A13 1.91427 0.00000 0.00005 -0.00006 -0.00001 1.91425 A14 1.90853 0.00000 0.00007 -0.00006 0.00001 1.90854 A15 1.81445 0.00000 0.00006 0.00002 0.00007 1.81452 A16 1.88300 0.00000 -0.00002 0.00002 0.00000 1.88300 A17 1.90630 -0.00001 0.00001 -0.00003 -0.00001 1.90629 A18 1.95526 0.00002 -0.00001 0.00003 0.00002 1.95528 A19 1.86372 0.00000 0.00003 -0.00001 0.00002 1.86374 A20 1.92553 -0.00001 0.00000 -0.00001 -0.00001 1.92552 A21 1.92722 0.00000 -0.00001 0.00000 -0.00002 1.92720 A22 1.94225 0.00000 0.00002 -0.00001 0.00001 1.94226 A23 1.92895 0.00000 -0.00003 0.00001 -0.00002 1.92893 A24 1.94028 0.00000 -0.00002 0.00001 0.00000 1.94028 A25 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A26 1.87874 0.00000 0.00002 -0.00001 0.00001 1.87876 A27 1.88524 0.00000 0.00000 0.00000 0.00000 1.88524 A28 1.97497 -0.00001 -0.00017 0.00000 -0.00017 1.97480 A29 1.77308 0.00000 -0.00004 0.00001 -0.00003 1.77305 A30 1.90180 0.00000 -0.00002 0.00000 -0.00002 1.90178 A31 1.77322 0.00000 0.00006 -0.00007 -0.00001 1.77321 D1 -1.46337 -0.00001 -0.00587 -0.00130 -0.00717 -1.47054 D2 1.51392 0.00000 -0.00594 -0.00132 -0.00726 1.50666 D3 0.61453 0.00000 -0.00586 -0.00126 -0.00713 0.60741 D4 -2.69136 0.00000 -0.00594 -0.00127 -0.00721 -2.69858 D5 2.73094 -0.00001 -0.00570 -0.00123 -0.00694 2.72400 D6 -0.57496 0.00000 -0.00578 -0.00124 -0.00702 -0.58199 D7 3.00112 0.00000 -0.00069 0.00009 -0.00060 3.00052 D8 -1.14433 0.00000 -0.00067 0.00003 -0.00063 -1.14496 D9 0.89949 0.00001 -0.00070 0.00014 -0.00056 0.89893 D10 0.02865 0.00000 -0.00059 0.00010 -0.00049 0.02816 D11 2.16639 0.00000 -0.00057 0.00005 -0.00052 2.16587 D12 -2.07298 0.00000 -0.00060 0.00016 -0.00045 -2.07342 D13 -2.13414 0.00000 0.00026 -0.00006 0.00020 -2.13394 D14 0.84765 0.00000 0.00018 -0.00006 0.00013 0.84778 D15 3.08504 0.00000 -0.00030 0.00003 -0.00027 3.08477 D16 1.06545 0.00000 -0.00033 0.00004 -0.00029 1.06516 D17 -1.07543 0.00000 -0.00032 0.00005 -0.00027 -1.07571 D18 -1.07103 0.00000 -0.00031 -0.00001 -0.00032 -1.07135 D19 -3.09063 0.00000 -0.00034 0.00001 -0.00033 -3.09096 D20 1.05167 0.00000 -0.00033 0.00001 -0.00031 1.05136 D21 0.96824 0.00000 -0.00018 -0.00009 -0.00027 0.96797 D22 -1.05136 0.00000 -0.00021 -0.00008 -0.00029 -1.05164 D23 3.09094 0.00000 -0.00019 -0.00007 -0.00027 3.09068 D24 1.03052 -0.00001 0.00006 -0.00009 -0.00002 1.03049 D25 -1.06311 0.00000 0.00010 -0.00005 0.00005 -1.06306 D26 -3.10637 0.00000 -0.00002 0.00004 0.00002 -3.10636 D27 1.07649 0.00000 0.00003 0.00007 0.00010 1.07659 D28 -3.11090 0.00000 0.00003 0.00007 0.00010 -3.11080 D29 -1.01754 0.00000 0.00000 0.00008 0.00009 -1.01746 D30 -3.10859 0.00000 0.00000 0.00011 0.00011 -3.10848 D31 -1.01279 0.00000 0.00000 0.00011 0.00011 -1.01268 D32 1.08056 0.00000 -0.00003 0.00012 0.00009 1.08066 D33 -1.05248 0.00000 0.00003 0.00009 0.00012 -1.05236 D34 1.04332 0.00000 0.00003 0.00009 0.00012 1.04344 D35 3.13668 0.00000 0.00000 0.00010 0.00010 3.13678 D36 0.63001 0.00000 0.00084 -0.00019 0.00065 0.63065 D37 1.81844 0.00000 0.00006 0.00015 0.00021 1.81866 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012641 0.001800 NO RMS Displacement 0.002626 0.001200 NO Predicted change in Energy=-1.102759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233180 0.928807 1.835860 2 1 0 -1.104312 0.426345 2.271400 3 1 0 0.651360 0.515954 2.318621 4 1 0 -0.304839 1.989570 2.071815 5 6 0 -0.185373 0.722224 0.363036 6 1 0 -1.624581 -2.351191 -0.587295 7 6 0 0.417175 -0.495522 -0.258329 8 1 0 0.203352 -0.481539 -1.330100 9 6 0 1.922493 -0.621813 -0.035946 10 1 0 2.248122 -1.565529 -0.475576 11 1 0 2.123246 -0.687028 1.034518 12 6 0 2.690176 0.540779 -0.650625 13 1 0 2.400446 1.489496 -0.198398 14 1 0 3.761432 0.410380 -0.504965 15 1 0 2.501975 0.614283 -1.722286 16 8 0 -0.872098 1.574859 -0.384183 17 8 0 -1.887715 0.908556 -1.252132 18 1 0 -2.191939 0.189213 -0.678714 19 8 0 -0.121016 -1.697512 0.319321 20 8 0 -1.533090 -1.711900 0.126821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095917 0.000000 3 H 1.088999 1.758592 0.000000 4 H 1.089049 1.767106 1.773915 0.000000 5 C 1.488009 2.138656 2.137050 2.130812 0.000000 6 H 4.308836 4.019643 4.673840 5.258782 3.524250 7 C 2.614824 3.092619 2.778237 3.482321 1.494010 8 H 3.493270 3.937644 3.809051 4.235287 2.113495 9 C 3.248847 3.947662 2.907625 4.027777 2.531545 10 H 4.209669 4.769933 3.832722 5.064143 3.443688 11 H 2.967460 3.631337 2.294022 3.759755 2.786862 12 C 3.857354 4.790560 3.601917 4.298929 3.054376 13 H 3.374695 4.417412 3.215971 3.566863 2.755063 14 H 4.658879 5.602136 4.201943 5.066379 4.053139 15 H 4.498933 5.384251 4.445602 4.915773 3.403242 16 O 2.398790 2.902608 3.278316 2.554544 1.325487 17 O 3.503368 3.641638 4.399013 3.837018 2.354030 18 H 3.272128 3.153148 4.144289 3.790494 2.322855 19 O 3.034802 3.047664 3.081104 4.086514 2.420987 20 O 3.403515 3.058621 3.813024 4.358037 2.792329 6 7 8 9 10 6 H 0.000000 7 C 2.778578 0.000000 8 H 2.718217 1.092981 0.000000 9 C 3.984529 1.526887 2.156375 0.000000 10 H 3.953174 2.131778 2.467049 1.090829 0.000000 11 H 4.409754 2.149141 3.052808 1.091077 1.751497 12 C 5.194673 2.528705 2.773285 1.522756 2.159302 13 H 5.577004 2.806645 3.161163 2.170819 3.071353 14 H 6.053279 3.473549 3.759827 2.160347 2.489013 15 H 5.206795 2.778710 2.576491 2.169671 2.523946 16 O 4.002669 2.442241 2.506017 3.571607 4.427885 17 O 3.337245 2.876039 2.512171 4.282385 4.881525 18 H 2.604594 2.730030 2.571309 4.242578 4.778549 19 O 1.873488 1.438092 2.074704 2.336509 2.502419 20 O 0.962821 2.330547 2.579077 3.627098 3.831694 11 12 13 14 15 11 H 0.000000 12 C 2.160700 0.000000 13 H 2.516779 1.090191 0.000000 14 H 2.501592 1.088949 1.763734 0.000000 15 H 3.071939 1.090541 1.760267 1.763428 0.000000 16 O 4.012597 3.718885 3.278925 4.779142 3.754677 17 O 4.884922 4.631863 4.453782 5.720079 4.424593 18 H 4.724806 4.894838 4.797025 5.960011 4.827272 19 O 2.563064 3.722035 4.096685 4.494003 4.048783 20 O 3.904238 4.849223 5.082068 5.738919 5.011195 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936167 0.968924 0.000000 19 O 3.430373 3.518847 2.973976 0.000000 20 O 3.391286 2.982291 2.167303 1.425208 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238684 -0.814224 1.890657 2 1 0 1.112268 -0.289696 2.294089 3 1 0 -0.643993 -0.365357 2.343778 4 1 0 0.303431 -1.857729 2.195502 5 6 0 0.194318 -0.703975 0.407401 6 1 0 1.653909 2.292016 -0.738882 7 6 0 -0.399771 0.474236 -0.293273 8 1 0 -0.184465 0.388993 -1.361442 9 6 0 -1.904603 0.623927 -0.082425 10 1 0 -2.223742 1.538881 -0.583342 11 1 0 -2.106521 0.760126 0.981120 12 6 0 -2.678562 -0.571636 -0.621316 13 1 0 -2.395372 -1.490540 -0.107570 14 1 0 -3.749203 -0.425494 -0.486484 15 1 0 -2.489247 -0.716108 -1.685538 16 8 0 0.876850 -1.607743 -0.281268 17 8 0 1.897844 -1.005728 -1.188970 18 1 0 2.205671 -0.252338 -0.663176 19 8 0 0.144999 1.708089 0.205668 20 8 0 1.557416 1.701292 0.015279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511198 1.3151931 1.0581645 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 509.4379645592 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 = 509.4258119131 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000169 -0.000024 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844151152 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000891 -0.000003310 -0.000013124 2 1 -0.000000621 0.000005597 0.000003101 3 1 0.000001277 -0.000001959 -0.000000448 4 1 0.000000604 0.000002650 0.000005451 5 6 -0.000028325 0.000016593 0.000004507 6 1 -0.000002533 0.000001977 0.000002769 7 6 0.000012705 0.000015230 -0.000007966 8 1 -0.000003724 -0.000001839 0.000000483 9 6 0.000004061 0.000001919 -0.000010899 10 1 0.000002135 0.000001449 0.000002769 11 1 -0.000004572 -0.000001685 0.000004570 12 6 0.000002123 -0.000003274 0.000009367 13 1 0.000003148 0.000000325 -0.000001677 14 1 0.000001340 -0.000001253 -0.000003378 15 1 -0.000002310 0.000005374 -0.000001328 16 8 0.006486064 0.004221192 0.005533871 17 8 -0.006468025 -0.004236956 -0.005530839 18 1 -0.000003477 -0.000010136 0.000001659 19 8 0.000029048 -0.000009201 0.000010365 20 8 -0.000029811 -0.000002694 -0.000009255 ------------------------------------------------------------------- Cartesian Forces: Max 0.006486064 RMS 0.001736341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009511961 RMS 0.001019809 Search for a local minimum. Step number 15 out of a maximum of 97 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.40D-07 DEPred=-1.10D-08 R= 1.27D+01 Trust test= 1.27D+01 RLast= 1.75D-02 DXMaxT set to 3.32D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00255 0.00326 0.00515 0.00564 Eigenvalues --- 0.00687 0.01211 0.01432 0.03549 0.04691 Eigenvalues --- 0.04851 0.05098 0.05469 0.05525 0.06549 Eigenvalues --- 0.07208 0.07315 0.08188 0.08621 0.12215 Eigenvalues --- 0.15840 0.15922 0.15980 0.16003 0.16056 Eigenvalues --- 0.16155 0.16845 0.18443 0.19340 0.20254 Eigenvalues --- 0.21540 0.22800 0.25982 0.28910 0.29537 Eigenvalues --- 0.30899 0.32634 0.33490 0.33785 0.34027 Eigenvalues --- 0.34068 0.34099 0.34174 0.34203 0.34287 Eigenvalues --- 0.34306 0.35099 0.36729 0.42041 0.50614 Eigenvalues --- 0.51776 0.55007 0.615971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.86475052D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30779 -2.43983 0.62414 0.74837 -0.24047 Iteration 1 RMS(Cart)= 0.00193810 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07098 0.00000 -0.00001 0.00000 -0.00002 2.07097 R2 2.05791 0.00000 -0.00003 -0.00001 -0.00004 2.05787 R3 2.05800 0.00000 0.00007 0.00001 0.00007 2.05808 R4 2.81193 0.00000 -0.00007 0.00002 -0.00004 2.81189 R5 2.82327 0.00000 0.00000 -0.00001 -0.00001 2.82326 R6 2.50481 -0.00003 0.00006 -0.00006 0.00000 2.50481 R7 1.81947 0.00000 0.00002 -0.00002 0.00000 1.81947 R8 2.06543 0.00000 -0.00002 0.00002 0.00000 2.06543 R9 2.88540 0.00001 0.00001 -0.00002 0.00000 2.88539 R10 2.71760 0.00001 0.00003 0.00001 0.00004 2.71764 R11 2.06137 0.00000 0.00000 -0.00001 0.00000 2.06137 R12 2.06184 0.00000 0.00002 0.00000 0.00002 2.06185 R13 2.87759 0.00000 -0.00003 0.00002 -0.00002 2.87758 R14 2.06016 0.00000 -0.00001 0.00000 -0.00001 2.06015 R15 2.05782 0.00000 0.00001 -0.00001 0.00001 2.05782 R16 2.06082 0.00000 0.00001 0.00000 0.00001 2.06083 R17 2.82119 0.00951 0.00000 0.00000 0.00000 2.82119 R18 1.83100 0.00001 0.00003 0.00000 0.00003 1.83103 R19 2.69325 0.00003 0.00004 0.00005 0.00010 2.69335 A1 1.87093 0.00000 0.00010 0.00001 0.00011 1.87104 A2 1.88406 -0.00001 -0.00020 -0.00003 -0.00023 1.88383 A3 1.93398 0.00001 -0.00001 -0.00003 -0.00003 1.93395 A4 1.90357 0.00000 0.00001 0.00000 0.00000 1.90357 A5 1.93912 0.00000 -0.00009 0.00002 -0.00008 1.93905 A6 1.93028 0.00001 0.00019 0.00003 0.00022 1.93050 A7 2.13860 0.00001 0.00016 0.00002 0.00018 2.13878 A8 2.03983 0.00001 -0.00011 0.00003 -0.00008 2.03976 A9 2.09302 -0.00002 0.00000 -0.00005 -0.00004 2.09298 A10 1.89495 0.00000 -0.00006 0.00003 -0.00003 1.89491 A11 1.98718 0.00001 0.00011 -0.00003 0.00008 1.98726 A12 1.94258 0.00000 -0.00002 0.00000 -0.00002 1.94256 A13 1.91425 0.00000 0.00002 0.00001 0.00003 1.91428 A14 1.90854 0.00000 -0.00004 0.00001 -0.00003 1.90852 A15 1.81452 0.00000 -0.00001 -0.00002 -0.00003 1.81449 A16 1.88300 0.00000 0.00000 -0.00002 -0.00002 1.88298 A17 1.90629 -0.00001 -0.00008 0.00002 -0.00005 1.90623 A18 1.95528 0.00001 0.00011 -0.00002 0.00008 1.95536 A19 1.86374 0.00000 -0.00002 0.00001 -0.00002 1.86372 A20 1.92552 0.00000 -0.00002 0.00002 0.00000 1.92552 A21 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A22 1.94226 0.00000 0.00003 0.00000 0.00004 1.94230 A23 1.92893 0.00000 -0.00002 0.00000 -0.00002 1.92892 A24 1.94028 0.00000 0.00002 0.00000 0.00002 1.94030 A25 1.88616 0.00000 0.00001 0.00000 0.00001 1.88617 A26 1.87876 0.00000 -0.00003 0.00000 -0.00004 1.87872 A27 1.88524 0.00000 -0.00001 0.00000 -0.00001 1.88523 A28 1.97480 0.00000 -0.00005 0.00004 -0.00001 1.97479 A29 1.77305 0.00001 0.00004 0.00001 0.00005 1.77310 A30 1.90178 0.00000 -0.00003 -0.00001 -0.00004 1.90174 A31 1.77321 0.00001 -0.00006 0.00008 0.00002 1.77322 D1 -1.47054 0.00000 -0.00503 -0.00049 -0.00553 -1.47607 D2 1.50666 0.00000 -0.00468 -0.00043 -0.00512 1.50154 D3 0.60741 0.00000 -0.00498 -0.00048 -0.00546 0.60195 D4 -2.69858 0.00000 -0.00463 -0.00042 -0.00505 -2.70363 D5 2.72400 0.00000 -0.00490 -0.00046 -0.00536 2.71864 D6 -0.58199 0.00000 -0.00456 -0.00039 -0.00495 -0.58694 D7 3.00052 0.00000 0.00021 0.00012 0.00033 3.00084 D8 -1.14496 0.00001 0.00026 0.00013 0.00039 -1.14457 D9 0.89893 0.00000 0.00031 0.00008 0.00039 0.89932 D10 0.02816 0.00000 -0.00014 0.00005 -0.00009 0.02807 D11 2.16587 0.00000 -0.00009 0.00006 -0.00003 2.16584 D12 -2.07342 0.00000 -0.00004 0.00001 -0.00003 -2.07345 D13 -2.13394 0.00000 -0.00017 0.00005 -0.00012 -2.13406 D14 0.84778 0.00000 0.00018 0.00012 0.00030 0.84808 D15 3.08477 0.00000 0.00057 -0.00010 0.00047 3.08524 D16 1.06516 0.00000 0.00064 -0.00011 0.00053 1.06569 D17 -1.07571 0.00000 0.00062 -0.00011 0.00051 -1.07519 D18 -1.07135 0.00000 0.00058 -0.00008 0.00050 -1.07085 D19 -3.09096 0.00000 0.00065 -0.00009 0.00056 -3.09039 D20 1.05136 0.00000 0.00063 -0.00009 0.00055 1.05191 D21 0.96797 0.00000 0.00054 -0.00007 0.00047 0.96844 D22 -1.05164 0.00000 0.00061 -0.00008 0.00053 -1.05111 D23 3.09068 0.00000 0.00059 -0.00007 0.00051 3.09119 D24 1.03049 -0.00001 -0.00003 0.00008 0.00005 1.03054 D25 -1.06306 0.00000 0.00009 0.00003 0.00012 -1.06294 D26 -3.10636 0.00000 0.00009 0.00002 0.00011 -3.10624 D27 1.07659 0.00000 0.00101 -0.00005 0.00097 1.07756 D28 -3.11080 0.00000 0.00103 -0.00004 0.00099 -3.10981 D29 -1.01746 0.00000 0.00102 -0.00004 0.00098 -1.01648 D30 -3.10848 0.00000 0.00108 -0.00008 0.00100 -3.10748 D31 -1.01268 0.00000 0.00110 -0.00007 0.00103 -1.01166 D32 1.08066 0.00000 0.00109 -0.00007 0.00101 1.08167 D33 -1.05236 0.00000 0.00104 -0.00006 0.00098 -1.05138 D34 1.04344 0.00000 0.00106 -0.00006 0.00100 1.04444 D35 3.13678 0.00000 0.00105 -0.00006 0.00099 3.13777 D36 0.63065 0.00000 -0.00055 -0.00053 -0.00108 0.62957 D37 1.81866 0.00000 0.00051 -0.00010 0.00041 1.81907 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009824 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-2.052194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233081 0.929111 1.835650 2 1 0 -1.106971 0.431157 2.270820 3 1 0 0.649157 0.511904 2.318837 4 1 0 -0.299641 1.990246 2.071602 5 6 0 -0.185600 0.722007 0.362913 6 1 0 -1.624257 -2.352032 -0.587004 7 6 0 0.417189 -0.495634 -0.258413 8 1 0 0.203245 -0.481753 -1.330161 9 6 0 1.922541 -0.621685 -0.036145 10 1 0 2.248345 -1.565143 -0.476197 11 1 0 2.123292 -0.687372 1.034301 12 6 0 2.690043 0.541314 -0.650260 13 1 0 2.400896 1.489677 -0.196931 14 1 0 3.761376 0.410496 -0.505521 15 1 0 2.501081 0.615922 -1.721716 16 8 0 -0.872506 1.574437 -0.384373 17 8 0 -1.888251 0.907872 -1.251971 18 1 0 -2.191633 0.188010 -0.678732 19 8 0 -0.120738 -1.697715 0.319343 20 8 0 -1.532855 -1.712386 0.126804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095908 0.000000 3 H 1.088979 1.758639 0.000000 4 H 1.089087 1.766983 1.773932 0.000000 5 C 1.487985 2.138605 2.136961 2.130975 0.000000 6 H 4.309352 4.022546 4.670594 5.261005 3.524456 7 C 2.614928 3.095000 2.776898 3.481726 1.494004 8 H 3.493318 3.939179 3.808067 4.235052 2.113465 9 C 3.248891 3.950761 2.907314 4.025280 2.531603 10 H 4.209919 4.773831 3.831937 5.062046 3.443726 11 H 2.967772 3.635201 2.293768 3.757158 2.787130 12 C 3.856784 4.791884 3.603001 4.294897 3.054257 13 H 3.373938 4.417623 3.217720 3.562262 2.755486 14 H 4.658941 5.604400 4.203949 5.062512 4.053373 15 H 4.497620 5.384471 4.445954 4.911423 3.402232 16 O 2.398710 2.900365 3.278991 2.555951 1.325486 17 O 3.503347 3.639741 4.398397 3.839447 2.354021 18 H 3.272196 3.152058 4.142513 3.793682 2.322573 19 O 3.035131 3.051723 3.077846 4.086989 2.420983 20 O 3.403979 3.061529 3.809679 4.360337 2.792331 6 7 8 9 10 6 H 0.000000 7 C 2.778792 0.000000 8 H 2.718453 1.092981 0.000000 9 C 3.984636 1.526885 2.156394 0.000000 10 H 3.953292 2.131763 2.466865 1.090829 0.000000 11 H 4.409517 2.149107 3.052792 1.091087 1.751492 12 C 5.195058 2.528768 2.773643 1.522748 2.159296 13 H 5.577880 2.807193 3.162344 2.170836 3.071350 14 H 6.053366 3.473574 3.759845 2.160329 2.488629 15 H 5.207181 2.778384 2.576482 2.169684 2.524329 16 O 4.002917 2.442207 2.505928 3.571625 4.427766 17 O 3.337491 2.876115 2.512275 4.282513 4.881502 18 H 2.604255 2.729467 2.570677 4.242046 4.777863 19 O 1.873542 1.438112 2.074702 2.336494 2.502601 20 O 0.962820 2.330569 2.579001 3.627113 3.831810 11 12 13 14 15 11 H 0.000000 12 C 2.160698 0.000000 13 H 2.516454 1.090186 0.000000 14 H 2.501936 1.088952 1.763736 0.000000 15 H 3.071958 1.090547 1.760243 1.763426 0.000000 16 O 4.012882 3.718843 3.279860 4.779361 3.753442 17 O 4.885112 4.632191 4.455153 5.720389 4.424040 18 H 4.724336 4.894527 4.797686 5.959682 4.826230 19 O 2.562739 3.722079 4.096907 4.493970 4.048799 20 O 3.904051 4.849315 5.082560 5.738932 5.011056 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936213 0.968940 0.000000 19 O 3.430357 3.518837 2.973334 0.000000 20 O 3.391249 2.982127 2.166652 1.425258 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238007 -0.815272 1.890299 2 1 0 1.114423 -0.295666 2.293933 3 1 0 -0.642267 -0.361906 2.343567 4 1 0 0.297290 -1.859223 2.194871 5 6 0 0.194217 -0.704068 0.407121 6 1 0 1.654341 2.292452 -0.737735 7 6 0 -0.399653 0.474421 -0.293260 8 1 0 -0.184098 0.389516 -1.361406 9 6 0 -1.904505 0.624266 -0.082684 10 1 0 -2.223467 1.539176 -0.583793 11 1 0 -2.106528 0.760697 0.980822 12 6 0 -2.678575 -0.571278 -0.621434 13 1 0 -2.396322 -1.489986 -0.106831 14 1 0 -3.749263 -0.424488 -0.487660 15 1 0 -2.488397 -0.716601 -1.685392 16 8 0 0.876754 -1.607653 -0.281784 17 8 0 1.898190 -1.005410 -1.188837 18 1 0 2.205335 -0.251750 -0.663000 19 8 0 0.145160 1.708065 0.206206 20 8 0 1.557647 1.701169 0.015961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511752 1.3151960 1.0580970 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 509.4351663874 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 = 509.4230140703 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000077 0.000078 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 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) = -497.844151208 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001872 -0.000001212 -0.000000628 2 1 -0.000000306 0.000001171 -0.000000324 3 1 -0.000000937 0.000001420 0.000000282 4 1 -0.000000366 -0.000000071 0.000000624 5 6 -0.000014347 0.000015964 -0.000008247 6 1 0.000004170 0.000000942 0.000001764 7 6 -0.000000153 0.000009149 -0.000002186 8 1 0.000000013 -0.000000392 0.000000293 9 6 0.000001251 -0.000003382 0.000000089 10 1 0.000001029 0.000000949 0.000000954 11 1 0.000000102 -0.000000090 -0.000000937 12 6 0.000002386 0.000000742 0.000000795 13 1 -0.000000007 0.000000166 -0.000000117 14 1 -0.000000433 0.000000995 -0.000000489 15 1 -0.000000294 0.000000888 0.000000280 16 8 0.006472418 0.004223496 0.005527488 17 8 -0.006460203 -0.004236766 -0.005519195 18 1 -0.000001406 -0.000004121 0.000000041 19 8 0.000003257 -0.000010227 -0.000000191 20 8 -0.000008046 0.000000382 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472418 RMS 0.001734119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009496617 RMS 0.001018148 Search for a local minimum. Step number 16 out of a maximum of 97 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.65D-08 DEPred=-2.05D-08 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.34D-02 DXMaxT set to 3.32D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00038 0.00181 0.00299 0.00459 0.00571 Eigenvalues --- 0.00690 0.01192 0.01434 0.03546 0.04693 Eigenvalues --- 0.04829 0.05131 0.05468 0.05524 0.06582 Eigenvalues --- 0.07201 0.07313 0.08181 0.08616 0.12199 Eigenvalues --- 0.15784 0.15908 0.15978 0.16004 0.16044 Eigenvalues --- 0.16182 0.16815 0.18456 0.19363 0.20285 Eigenvalues --- 0.20938 0.22873 0.25900 0.28403 0.29281 Eigenvalues --- 0.30654 0.32340 0.33474 0.33945 0.34022 Eigenvalues --- 0.34050 0.34121 0.34163 0.34203 0.34236 Eigenvalues --- 0.34333 0.35116 0.36732 0.40454 0.50327 Eigenvalues --- 0.51778 0.55710 0.606741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.85033879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18380 -0.14031 -0.47454 0.71134 -0.28029 Iteration 1 RMS(Cart)= 0.00027641 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07097 0.00000 0.00000 0.00000 0.00000 2.07096 R2 2.05787 0.00000 0.00000 -0.00001 0.00000 2.05787 R3 2.05808 0.00000 0.00001 0.00000 0.00001 2.05808 R4 2.81189 0.00000 0.00000 0.00000 0.00000 2.81188 R5 2.82326 0.00000 0.00000 0.00000 0.00000 2.82326 R6 2.50481 -0.00002 -0.00002 -0.00002 -0.00004 2.50477 R7 1.81947 0.00000 0.00000 0.00000 0.00000 1.81946 R8 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R9 2.88539 0.00000 0.00000 0.00001 0.00001 2.88541 R10 2.71764 0.00001 0.00003 0.00001 0.00004 2.71767 R11 2.06137 0.00000 0.00000 0.00000 0.00000 2.06136 R12 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R13 2.87758 0.00000 0.00000 0.00000 0.00000 2.87758 R14 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.06083 0.00000 0.00000 0.00000 0.00000 2.06084 R17 2.82119 0.00950 0.00000 0.00000 0.00000 2.82119 R18 1.83103 0.00000 0.00002 0.00000 0.00001 1.83105 R19 2.69335 0.00000 0.00004 -0.00002 0.00002 2.69337 A1 1.87104 0.00000 0.00001 0.00001 0.00002 1.87106 A2 1.88383 0.00000 -0.00002 0.00000 -0.00003 1.88381 A3 1.93395 0.00000 0.00001 0.00000 0.00000 1.93395 A4 1.90357 0.00000 -0.00001 0.00000 -0.00001 1.90356 A5 1.93905 0.00000 0.00000 0.00000 0.00000 1.93905 A6 1.93050 0.00000 0.00002 0.00000 0.00001 1.93051 A7 2.13878 0.00000 0.00003 0.00001 0.00004 2.13882 A8 2.03976 0.00000 0.00001 -0.00001 0.00000 2.03975 A9 2.09298 -0.00001 -0.00002 0.00001 -0.00002 2.09296 A10 1.89491 0.00000 -0.00001 -0.00001 -0.00002 1.89490 A11 1.98726 0.00000 0.00002 0.00001 0.00003 1.98729 A12 1.94256 0.00000 0.00001 0.00001 0.00003 1.94258 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.90852 0.00000 -0.00001 -0.00001 -0.00002 1.90850 A15 1.81449 0.00000 -0.00002 -0.00001 -0.00002 1.81447 A16 1.88298 0.00000 0.00000 0.00000 0.00000 1.88299 A17 1.90623 0.00000 -0.00002 0.00001 0.00000 1.90623 A18 1.95536 0.00000 0.00002 0.00000 0.00001 1.95538 A19 1.86372 0.00000 -0.00001 0.00000 -0.00001 1.86371 A20 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A21 1.92720 0.00000 0.00000 -0.00001 0.00000 1.92720 A22 1.94230 0.00000 0.00001 -0.00001 0.00000 1.94230 A23 1.92892 0.00000 0.00000 0.00001 0.00001 1.92892 A24 1.94030 0.00000 0.00001 0.00000 0.00000 1.94030 A25 1.88617 0.00000 0.00000 0.00000 0.00000 1.88617 A26 1.87872 0.00000 -0.00001 0.00000 -0.00001 1.87871 A27 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A28 1.97479 0.00000 0.00002 0.00001 0.00003 1.97482 A29 1.77310 0.00000 0.00003 0.00000 0.00003 1.77313 A30 1.90174 0.00000 -0.00001 0.00001 0.00000 1.90174 A31 1.77322 -0.00001 -0.00001 -0.00004 -0.00004 1.77318 D1 -1.47607 0.00000 -0.00035 -0.00007 -0.00042 -1.47649 D2 1.50154 0.00000 -0.00025 -0.00003 -0.00029 1.50125 D3 0.60195 0.00000 -0.00034 -0.00006 -0.00039 0.60155 D4 -2.70363 0.00000 -0.00024 -0.00002 -0.00026 -2.70389 D5 2.71864 0.00000 -0.00034 -0.00006 -0.00040 2.71824 D6 -0.58694 0.00000 -0.00024 -0.00002 -0.00027 -0.58720 D7 3.00084 0.00000 0.00016 0.00008 0.00023 3.00107 D8 -1.14457 0.00000 0.00016 0.00008 0.00024 -1.14433 D9 0.89932 0.00000 0.00017 0.00008 0.00025 0.89958 D10 0.02807 0.00000 0.00005 0.00004 0.00009 0.02816 D11 2.16584 0.00000 0.00006 0.00004 0.00010 2.16594 D12 -2.07345 0.00000 0.00006 0.00005 0.00011 -2.07334 D13 -2.13406 0.00000 -0.00008 -0.00002 -0.00010 -2.13417 D14 0.84808 0.00000 0.00002 0.00001 0.00003 0.84811 D15 3.08524 0.00000 0.00020 0.00001 0.00021 3.08545 D16 1.06569 0.00000 0.00022 0.00000 0.00022 1.06591 D17 -1.07519 0.00000 0.00022 0.00000 0.00022 -1.07497 D18 -1.07085 0.00000 0.00020 0.00000 0.00021 -1.07064 D19 -3.09039 0.00000 0.00022 0.00000 0.00022 -3.09018 D20 1.05191 0.00000 0.00022 0.00000 0.00022 1.05213 D21 0.96844 0.00000 0.00018 -0.00001 0.00017 0.96861 D22 -1.05111 0.00000 0.00020 -0.00001 0.00018 -1.05093 D23 3.09119 0.00000 0.00020 -0.00001 0.00018 3.09137 D24 1.03054 0.00000 -0.00001 -0.00002 -0.00003 1.03051 D25 -1.06294 0.00000 0.00000 -0.00001 -0.00001 -1.06295 D26 -3.10624 0.00000 0.00001 0.00000 0.00001 -3.10623 D27 1.07756 0.00000 0.00022 -0.00005 0.00018 1.07774 D28 -3.10981 0.00000 0.00023 -0.00005 0.00019 -3.10962 D29 -1.01648 0.00000 0.00023 -0.00004 0.00019 -1.01629 D30 -3.10748 0.00000 0.00024 -0.00005 0.00019 -3.10728 D31 -1.01166 0.00000 0.00025 -0.00005 0.00020 -1.01146 D32 1.08167 0.00000 0.00024 -0.00004 0.00020 1.08187 D33 -1.05138 0.00000 0.00023 -0.00006 0.00018 -1.05120 D34 1.04444 0.00000 0.00024 -0.00006 0.00018 1.04462 D35 3.13777 0.00000 0.00024 -0.00005 0.00019 3.13795 D36 0.62957 0.00000 -0.00028 -0.00021 -0.00049 0.62909 D37 1.81907 0.00000 0.00009 0.00010 0.00019 1.81926 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-2.144129D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.488 -DE/DX = 0.0 ! ! R5 R(5,7) 1.494 -DE/DX = 0.0 ! ! R6 R(5,16) 1.3255 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9628 -DE/DX = 0.0 ! ! R8 R(7,8) 1.093 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5269 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4381 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4929 -DE/DX = 0.0095 ! ! R18 R(17,18) 0.9689 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9358 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.807 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0666 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0992 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6093 -DE/DX = 0.0 ! ! A7 A(1,5,7) 122.5428 -DE/DX = 0.0 ! ! A8 A(1,5,16) 116.8694 -DE/DX = 0.0 ! ! A9 A(7,5,16) 119.9187 -DE/DX = 0.0 ! ! A10 A(5,7,8) 108.5706 -DE/DX = 0.0 ! ! A11 A(5,7,9) 113.8614 -DE/DX = 0.0 ! ! A12 A(5,7,19) 111.3003 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.6804 -DE/DX = 0.0 ! ! A14 A(8,7,19) 109.35 -DE/DX = 0.0 ! ! A15 A(9,7,19) 103.9626 -DE/DX = 0.0 ! ! A16 A(7,9,10) 107.887 -DE/DX = 0.0 ! ! A17 A(7,9,11) 109.2192 -DE/DX = 0.0 ! ! A18 A(7,9,12) 112.0341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.7835 -DE/DX = 0.0 ! ! A20 A(10,9,12) 110.3244 -DE/DX = 0.0 ! ! A21 A(11,9,12) 110.4205 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.2853 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.5188 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.1709 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.0695 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6426 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0156 -DE/DX = 0.0 ! ! A28 A(5,16,17) 113.1471 -DE/DX = 0.0 ! ! A29 A(16,17,18) 101.5913 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9616 -DE/DX = 0.0 ! ! A31 A(6,20,19) 101.5981 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -84.5725 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 86.0319 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 34.4891 -DE/DX = 0.0 ! ! D4 D(3,1,5,16) -154.9065 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 155.7667 -DE/DX = 0.0 ! ! D6 D(4,1,5,16) -33.6289 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 171.9356 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -65.579 -DE/DX = 0.0 ! ! D9 D(1,5,7,19) 51.5275 -DE/DX = 0.0 ! ! D10 D(16,5,7,8) 1.6081 -DE/DX = 0.0 ! ! D11 D(16,5,7,9) 124.0935 -DE/DX = 0.0 ! ! D12 D(16,5,7,19) -118.8 -DE/DX = 0.0 ! ! D13 D(1,5,16,17) -122.2728 -DE/DX = 0.0 ! ! D14 D(7,5,16,17) 48.5912 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 176.7713 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 61.0597 -DE/DX = 0.0 ! ! D17 D(5,7,9,12) -61.6039 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -61.3549 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -177.0665 -DE/DX = 0.0 ! ! D20 D(8,7,9,12) 60.2699 -DE/DX = 0.0 ! ! D21 D(19,7,9,10) 55.4874 -DE/DX = 0.0 ! ! D22 D(19,7,9,11) -60.2242 -DE/DX = 0.0 ! ! D23 D(19,7,9,12) 177.1122 -DE/DX = 0.0 ! ! D24 D(5,7,19,20) 59.0456 -DE/DX = 0.0 ! ! D25 D(8,7,19,20) -60.9019 -DE/DX = 0.0 ! ! D26 D(9,7,19,20) -177.9745 -DE/DX = 0.0 ! ! D27 D(7,9,12,13) 61.7396 -DE/DX = 0.0 ! ! D28 D(7,9,12,14) -178.1788 -DE/DX = 0.0 ! ! D29 D(7,9,12,15) -58.24 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -178.0454 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) -57.9638 -DE/DX = 0.0 ! ! D32 D(10,9,12,15) 61.975 -DE/DX = 0.0 ! ! D33 D(11,9,12,13) -60.2396 -DE/DX = 0.0 ! ! D34 D(11,9,12,14) 59.842 -DE/DX = 0.0 ! ! D35 D(11,9,12,15) 179.7808 -DE/DX = 0.0 ! ! D36 D(5,16,17,18) 36.0719 -DE/DX = 0.0 ! ! D37 D(7,19,20,6) 104.2249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233081 0.929111 1.835650 2 1 0 -1.106971 0.431157 2.270820 3 1 0 0.649157 0.511904 2.318837 4 1 0 -0.299641 1.990246 2.071602 5 6 0 -0.185600 0.722007 0.362913 6 1 0 -1.624257 -2.352032 -0.587004 7 6 0 0.417189 -0.495634 -0.258413 8 1 0 0.203245 -0.481753 -1.330161 9 6 0 1.922541 -0.621685 -0.036145 10 1 0 2.248345 -1.565143 -0.476197 11 1 0 2.123292 -0.687372 1.034301 12 6 0 2.690043 0.541314 -0.650260 13 1 0 2.400896 1.489677 -0.196931 14 1 0 3.761376 0.410496 -0.505521 15 1 0 2.501081 0.615922 -1.721716 16 8 0 -0.872506 1.574437 -0.384373 17 8 0 -1.888251 0.907872 -1.251971 18 1 0 -2.191633 0.188010 -0.678732 19 8 0 -0.120738 -1.697715 0.319343 20 8 0 -1.532855 -1.712386 0.126804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095908 0.000000 3 H 1.088979 1.758639 0.000000 4 H 1.089087 1.766983 1.773932 0.000000 5 C 1.487985 2.138605 2.136961 2.130975 0.000000 6 H 4.309352 4.022546 4.670594 5.261005 3.524456 7 C 2.614928 3.095000 2.776898 3.481726 1.494004 8 H 3.493318 3.939179 3.808067 4.235052 2.113465 9 C 3.248891 3.950761 2.907314 4.025280 2.531603 10 H 4.209919 4.773831 3.831937 5.062046 3.443726 11 H 2.967772 3.635201 2.293768 3.757158 2.787130 12 C 3.856784 4.791884 3.603001 4.294897 3.054257 13 H 3.373938 4.417623 3.217720 3.562262 2.755486 14 H 4.658941 5.604400 4.203949 5.062512 4.053373 15 H 4.497620 5.384471 4.445954 4.911423 3.402232 16 O 2.398710 2.900365 3.278991 2.555951 1.325486 17 O 3.503347 3.639741 4.398397 3.839447 2.354021 18 H 3.272196 3.152058 4.142513 3.793682 2.322573 19 O 3.035131 3.051723 3.077846 4.086989 2.420983 20 O 3.403979 3.061529 3.809679 4.360337 2.792331 6 7 8 9 10 6 H 0.000000 7 C 2.778792 0.000000 8 H 2.718453 1.092981 0.000000 9 C 3.984636 1.526885 2.156394 0.000000 10 H 3.953292 2.131763 2.466865 1.090829 0.000000 11 H 4.409517 2.149107 3.052792 1.091087 1.751492 12 C 5.195058 2.528768 2.773643 1.522748 2.159296 13 H 5.577880 2.807193 3.162344 2.170836 3.071350 14 H 6.053366 3.473574 3.759845 2.160329 2.488629 15 H 5.207181 2.778384 2.576482 2.169684 2.524329 16 O 4.002917 2.442207 2.505928 3.571625 4.427766 17 O 3.337491 2.876115 2.512275 4.282513 4.881502 18 H 2.604255 2.729467 2.570677 4.242046 4.777863 19 O 1.873542 1.438112 2.074702 2.336494 2.502601 20 O 0.962820 2.330569 2.579001 3.627113 3.831810 11 12 13 14 15 11 H 0.000000 12 C 2.160698 0.000000 13 H 2.516454 1.090186 0.000000 14 H 2.501936 1.088952 1.763736 0.000000 15 H 3.071958 1.090547 1.760243 1.763426 0.000000 16 O 4.012882 3.718843 3.279860 4.779361 3.753442 17 O 4.885112 4.632191 4.455153 5.720389 4.424040 18 H 4.724336 4.894527 4.797686 5.959682 4.826230 19 O 2.562739 3.722079 4.096907 4.493970 4.048799 20 O 3.904051 4.849315 5.082560 5.738932 5.011056 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936213 0.968940 0.000000 19 O 3.430357 3.518837 2.973334 0.000000 20 O 3.391249 2.982127 2.166652 1.425258 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238007 -0.815272 1.890299 2 1 0 1.114423 -0.295666 2.293933 3 1 0 -0.642267 -0.361906 2.343567 4 1 0 0.297290 -1.859223 2.194871 5 6 0 0.194217 -0.704068 0.407121 6 1 0 1.654341 2.292452 -0.737735 7 6 0 -0.399653 0.474421 -0.293260 8 1 0 -0.184098 0.389516 -1.361406 9 6 0 -1.904505 0.624266 -0.082684 10 1 0 -2.223467 1.539176 -0.583793 11 1 0 -2.106528 0.760697 0.980822 12 6 0 -2.678575 -0.571278 -0.621434 13 1 0 -2.396322 -1.489986 -0.106831 14 1 0 -3.749263 -0.424488 -0.487660 15 1 0 -2.488397 -0.716601 -1.685392 16 8 0 0.876754 -1.607653 -0.281784 17 8 0 1.898190 -1.005410 -1.188837 18 1 0 2.205335 -0.251750 -0.663000 19 8 0 0.145160 1.708065 0.206206 20 8 0 1.557647 1.701169 0.015961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511752 1.3151960 1.0580970 ********************************************************************** 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 -- -19.32987 -19.32844 -19.32791 -19.29709 -10.35384 Alpha occ. eigenvalues -- -10.35234 -10.29900 -10.29019 -10.28345 -1.25324 Alpha occ. eigenvalues -- -1.22791 -1.05112 -1.03150 -0.89914 -0.85479 Alpha occ. eigenvalues -- -0.79251 -0.73037 -0.67764 -0.65031 -0.61566 Alpha occ. eigenvalues -- -0.60147 -0.56783 -0.55077 -0.54462 -0.53375 Alpha occ. eigenvalues -- -0.50712 -0.49764 -0.48952 -0.47681 -0.46182 Alpha occ. eigenvalues -- -0.44911 -0.43371 -0.43276 -0.40822 -0.38744 Alpha occ. eigenvalues -- -0.35577 -0.26810 Alpha virt. eigenvalues -- 0.02627 0.03243 0.03602 0.04313 0.05087 Alpha virt. eigenvalues -- 0.05418 0.05871 0.06032 0.06935 0.07559 Alpha virt. eigenvalues -- 0.07720 0.08206 0.09194 0.10472 0.10645 Alpha virt. eigenvalues -- 0.11077 0.11506 0.11787 0.12162 0.12694 Alpha virt. eigenvalues -- 0.12987 0.13969 0.14182 0.14560 0.14941 Alpha virt. eigenvalues -- 0.15249 0.16331 0.16676 0.17027 0.17755 Alpha virt. eigenvalues -- 0.18127 0.18425 0.18619 0.19562 0.20165 Alpha virt. eigenvalues -- 0.20840 0.21087 0.21886 0.22671 0.23347 Alpha virt. eigenvalues -- 0.23675 0.24256 0.25284 0.25401 0.25800 Alpha virt. eigenvalues -- 0.26706 0.26839 0.26966 0.27631 0.28097 Alpha virt. eigenvalues -- 0.28766 0.29388 0.29727 0.30248 0.30772 Alpha virt. eigenvalues -- 0.31232 0.31894 0.32136 0.32807 0.33250 Alpha virt. eigenvalues -- 0.33731 0.34036 0.34770 0.34952 0.35285 Alpha virt. eigenvalues -- 0.35843 0.36507 0.37200 0.37498 0.38093 Alpha virt. eigenvalues -- 0.38383 0.38899 0.39377 0.40082 0.40569 Alpha virt. eigenvalues -- 0.40862 0.40965 0.41608 0.42132 0.42734 Alpha virt. eigenvalues -- 0.43414 0.43973 0.44064 0.44730 0.45044 Alpha virt. eigenvalues -- 0.45565 0.46215 0.46959 0.47041 0.47679 Alpha virt. eigenvalues -- 0.47946 0.48559 0.48731 0.49624 0.50228 Alpha virt. eigenvalues -- 0.51005 0.51298 0.51695 0.52197 0.52689 Alpha virt. eigenvalues -- 0.53064 0.54263 0.54596 0.55312 0.55721 Alpha virt. eigenvalues -- 0.56139 0.56590 0.57115 0.57349 0.58177 Alpha virt. eigenvalues -- 0.58588 0.59013 0.60293 0.60732 0.61083 Alpha virt. eigenvalues -- 0.62342 0.62718 0.64077 0.64438 0.65207 Alpha virt. eigenvalues -- 0.65502 0.66792 0.67456 0.68602 0.68996 Alpha virt. eigenvalues -- 0.69460 0.70859 0.71594 0.72310 0.72794 Alpha virt. eigenvalues -- 0.74149 0.74316 0.74880 0.75250 0.76478 Alpha virt. eigenvalues -- 0.77080 0.77747 0.78373 0.78964 0.79505 Alpha virt. eigenvalues -- 0.80071 0.81020 0.81151 0.82023 0.82464 Alpha virt. eigenvalues -- 0.82910 0.83761 0.84792 0.85873 0.86591 Alpha virt. eigenvalues -- 0.86723 0.87763 0.88162 0.88652 0.89823 Alpha virt. eigenvalues -- 0.90361 0.91181 0.91300 0.91884 0.92148 Alpha virt. eigenvalues -- 0.93259 0.93967 0.94486 0.95116 0.95809 Alpha virt. eigenvalues -- 0.95912 0.96860 0.97432 0.97594 0.98838 Alpha virt. eigenvalues -- 0.99934 1.00140 1.01057 1.01438 1.02273 Alpha virt. eigenvalues -- 1.02590 1.02905 1.03578 1.04056 1.05024 Alpha virt. eigenvalues -- 1.05469 1.06727 1.06901 1.07764 1.08015 Alpha virt. eigenvalues -- 1.08971 1.09633 1.09815 1.10574 1.11417 Alpha virt. eigenvalues -- 1.12499 1.13614 1.14353 1.14592 1.15491 Alpha virt. eigenvalues -- 1.16393 1.16734 1.16989 1.17384 1.18924 Alpha virt. eigenvalues -- 1.19449 1.19769 1.21040 1.21116 1.21687 Alpha virt. eigenvalues -- 1.21916 1.22880 1.23314 1.24185 1.25252 Alpha virt. eigenvalues -- 1.25761 1.27851 1.28150 1.29521 1.29859 Alpha virt. eigenvalues -- 1.30234 1.30430 1.31769 1.32727 1.33365 Alpha virt. eigenvalues -- 1.34563 1.36239 1.36576 1.37122 1.37462 Alpha virt. eigenvalues -- 1.38659 1.39803 1.40906 1.41812 1.42066 Alpha virt. eigenvalues -- 1.43429 1.43724 1.45024 1.45480 1.45784 Alpha virt. eigenvalues -- 1.46959 1.47419 1.47539 1.49063 1.49912 Alpha virt. eigenvalues -- 1.50637 1.50888 1.51779 1.52168 1.53382 Alpha virt. eigenvalues -- 1.54474 1.54746 1.55110 1.56329 1.56523 Alpha virt. eigenvalues -- 1.57557 1.57861 1.58684 1.59482 1.60063 Alpha virt. eigenvalues -- 1.60537 1.61290 1.62201 1.63062 1.64424 Alpha virt. eigenvalues -- 1.64880 1.65789 1.66782 1.67858 1.68356 Alpha virt. eigenvalues -- 1.68912 1.69617 1.70392 1.70833 1.71708 Alpha virt. eigenvalues -- 1.72183 1.73207 1.73891 1.74640 1.75128 Alpha virt. eigenvalues -- 1.75814 1.77922 1.78509 1.79952 1.80089 Alpha virt. eigenvalues -- 1.81076 1.81879 1.82279 1.83444 1.85539 Alpha virt. eigenvalues -- 1.85783 1.87281 1.87939 1.89052 1.89786 Alpha virt. eigenvalues -- 1.90421 1.91570 1.92923 1.94273 1.94828 Alpha virt. eigenvalues -- 1.96179 1.97015 1.98027 1.98710 2.00041 Alpha virt. eigenvalues -- 2.01712 2.02888 2.03537 2.04962 2.05788 Alpha virt. eigenvalues -- 2.06633 2.08329 2.08595 2.09799 2.10471 Alpha virt. eigenvalues -- 2.11265 2.12680 2.13851 2.14581 2.15308 Alpha virt. eigenvalues -- 2.15628 2.16393 2.17635 2.18463 2.20450 Alpha virt. eigenvalues -- 2.20525 2.22402 2.24138 2.24908 2.26363 Alpha virt. eigenvalues -- 2.27609 2.28085 2.29954 2.30691 2.31912 Alpha virt. eigenvalues -- 2.32511 2.33758 2.34384 2.36398 2.36872 Alpha virt. eigenvalues -- 2.38875 2.39429 2.41019 2.43190 2.44092 Alpha virt. eigenvalues -- 2.44865 2.46945 2.50248 2.50732 2.51974 Alpha virt. eigenvalues -- 2.53061 2.53605 2.55041 2.56192 2.58358 Alpha virt. eigenvalues -- 2.60672 2.61425 2.64560 2.66210 2.66709 Alpha virt. eigenvalues -- 2.67867 2.69243 2.69458 2.71587 2.73611 Alpha virt. eigenvalues -- 2.74334 2.77997 2.79212 2.79735 2.80862 Alpha virt. eigenvalues -- 2.83383 2.85150 2.86547 2.89533 2.91482 Alpha virt. eigenvalues -- 2.92661 2.95619 2.96314 2.98963 3.00059 Alpha virt. eigenvalues -- 3.00906 3.04881 3.07271 3.08038 3.10538 Alpha virt. eigenvalues -- 3.12757 3.14918 3.16533 3.17673 3.20229 Alpha virt. eigenvalues -- 3.21104 3.22197 3.23456 3.25861 3.27615 Alpha virt. eigenvalues -- 3.27918 3.29740 3.31576 3.32158 3.34283 Alpha virt. eigenvalues -- 3.37198 3.37932 3.38594 3.40272 3.41256 Alpha virt. eigenvalues -- 3.42454 3.43830 3.44769 3.45686 3.47104 Alpha virt. eigenvalues -- 3.47933 3.48088 3.50557 3.51824 3.53734 Alpha virt. eigenvalues -- 3.54412 3.55384 3.56667 3.58630 3.60821 Alpha virt. eigenvalues -- 3.61542 3.63228 3.64939 3.65634 3.67520 Alpha virt. eigenvalues -- 3.69620 3.70376 3.72027 3.72971 3.74264 Alpha virt. eigenvalues -- 3.75515 3.76195 3.76794 3.77135 3.78683 Alpha virt. eigenvalues -- 3.79287 3.80689 3.81780 3.82575 3.85307 Alpha virt. eigenvalues -- 3.86765 3.87397 3.89398 3.91231 3.92445 Alpha virt. eigenvalues -- 3.93875 3.94586 3.96448 3.97779 3.98710 Alpha virt. eigenvalues -- 3.99778 4.00715 4.02069 4.03949 4.05185 Alpha virt. eigenvalues -- 4.05944 4.08483 4.08874 4.10817 4.11762 Alpha virt. eigenvalues -- 4.13116 4.15111 4.16560 4.17687 4.19774 Alpha virt. eigenvalues -- 4.21441 4.21477 4.22792 4.24845 4.26394 Alpha virt. eigenvalues -- 4.28890 4.30078 4.30525 4.32531 4.32992 Alpha virt. eigenvalues -- 4.34727 4.35879 4.37459 4.38718 4.39846 Alpha virt. eigenvalues -- 4.41016 4.43222 4.44996 4.46376 4.47834 Alpha virt. eigenvalues -- 4.48488 4.49385 4.52358 4.53074 4.55533 Alpha virt. eigenvalues -- 4.57207 4.57576 4.60277 4.60405 4.62489 Alpha virt. eigenvalues -- 4.64062 4.65269 4.65967 4.66457 4.68274 Alpha virt. eigenvalues -- 4.69300 4.70905 4.71332 4.74987 4.76839 Alpha virt. eigenvalues -- 4.78394 4.79629 4.80640 4.83602 4.85100 Alpha virt. eigenvalues -- 4.86860 4.88434 4.90222 4.92482 4.92923 Alpha virt. eigenvalues -- 4.94729 4.96946 4.98796 5.00421 5.01121 Alpha virt. eigenvalues -- 5.02372 5.02809 5.06524 5.07208 5.09013 Alpha virt. eigenvalues -- 5.09721 5.10596 5.12603 5.17276 5.18209 Alpha virt. eigenvalues -- 5.18400 5.19719 5.22616 5.23302 5.26470 Alpha virt. eigenvalues -- 5.26651 5.27030 5.29232 5.29906 5.31406 Alpha virt. eigenvalues -- 5.33022 5.34737 5.38096 5.42594 5.44506 Alpha virt. eigenvalues -- 5.44642 5.47248 5.48684 5.52748 5.54551 Alpha virt. eigenvalues -- 5.57312 5.61379 5.61636 5.65471 5.69291 Alpha virt. eigenvalues -- 5.74183 5.77408 5.79477 5.81822 5.86812 Alpha virt. eigenvalues -- 5.90426 5.93299 5.93745 5.96898 5.99272 Alpha virt. eigenvalues -- 6.00133 6.03753 6.05330 6.07912 6.12247 Alpha virt. eigenvalues -- 6.20091 6.25000 6.28235 6.30933 6.32214 Alpha virt. eigenvalues -- 6.37924 6.45133 6.46661 6.49621 6.51665 Alpha virt. eigenvalues -- 6.52867 6.55968 6.56506 6.58724 6.59578 Alpha virt. eigenvalues -- 6.61890 6.65321 6.67854 6.69819 6.72737 Alpha virt. eigenvalues -- 6.73560 6.74823 6.79766 6.83713 6.85913 Alpha virt. eigenvalues -- 6.87617 6.92156 6.93378 6.95424 6.97313 Alpha virt. eigenvalues -- 6.98445 6.98891 7.00813 7.03108 7.04934 Alpha virt. eigenvalues -- 7.07997 7.09746 7.12921 7.17661 7.19635 Alpha virt. eigenvalues -- 7.23581 7.26570 7.33227 7.39848 7.41140 Alpha virt. eigenvalues -- 7.46699 7.50375 7.59506 7.69302 7.74087 Alpha virt. eigenvalues -- 7.83128 7.84383 8.04171 8.23745 8.35226 Alpha virt. eigenvalues -- 8.41198 14.66035 14.78927 15.38879 15.93653 Alpha virt. eigenvalues -- 17.09149 17.21652 17.30683 18.33019 19.86154 Beta occ. eigenvalues -- -19.32984 -19.32707 -19.32642 -19.29208 -10.35448 Beta occ. eigenvalues -- -10.34276 -10.29849 -10.29056 -10.28336 -1.25181 Beta occ. eigenvalues -- -1.21727 -1.04144 -1.02564 -0.89572 -0.84578 Beta occ. eigenvalues -- -0.78983 -0.72433 -0.66890 -0.64562 -0.61241 Beta occ. eigenvalues -- -0.59317 -0.55842 -0.54288 -0.53857 -0.52793 Beta occ. eigenvalues -- -0.50352 -0.48903 -0.48650 -0.47382 -0.46089 Beta occ. eigenvalues -- -0.44013 -0.43187 -0.42797 -0.40294 -0.38326 Beta occ. eigenvalues -- -0.34691 Beta virt. eigenvalues -- 0.00010 0.02757 0.03433 0.03822 0.04412 Beta virt. eigenvalues -- 0.05236 0.05748 0.05966 0.06506 0.07083 Beta virt. eigenvalues -- 0.07903 0.08038 0.09014 0.09829 0.10667 Beta virt. eigenvalues -- 0.10832 0.11309 0.11808 0.11940 0.12234 Beta virt. eigenvalues -- 0.12805 0.13120 0.14116 0.14289 0.14714 Beta virt. eigenvalues -- 0.15035 0.15370 0.16468 0.16801 0.17246 Beta virt. eigenvalues -- 0.17945 0.18232 0.18549 0.18769 0.19864 Beta virt. eigenvalues -- 0.20325 0.20980 0.21317 0.22120 0.22939 Beta virt. eigenvalues -- 0.23520 0.23784 0.24444 0.25599 0.25750 Beta virt. eigenvalues -- 0.25884 0.26889 0.27080 0.27301 0.27949 Beta virt. eigenvalues -- 0.28231 0.29143 0.29541 0.30009 0.30376 Beta virt. eigenvalues -- 0.30894 0.31434 0.32018 0.32370 0.32886 Beta virt. eigenvalues -- 0.33337 0.33819 0.34195 0.34961 0.35081 Beta virt. eigenvalues -- 0.35682 0.35928 0.36664 0.37359 0.37659 Beta virt. eigenvalues -- 0.38163 0.38630 0.39204 0.39479 0.40209 Beta virt. eigenvalues -- 0.40754 0.41193 0.41254 0.41698 0.42520 Beta virt. eigenvalues -- 0.42825 0.43507 0.44134 0.44215 0.44898 Beta virt. eigenvalues -- 0.45250 0.45766 0.46301 0.47070 0.47361 Beta virt. eigenvalues -- 0.47890 0.48060 0.48632 0.48952 0.49882 Beta virt. eigenvalues -- 0.50354 0.51181 0.51433 0.51900 0.52244 Beta virt. eigenvalues -- 0.52754 0.53195 0.54451 0.54659 0.55532 Beta virt. eigenvalues -- 0.55818 0.56319 0.56840 0.57265 0.57730 Beta virt. eigenvalues -- 0.58367 0.58729 0.59063 0.60362 0.60914 Beta virt. eigenvalues -- 0.61287 0.62374 0.62878 0.64276 0.64572 Beta virt. eigenvalues -- 0.65326 0.65541 0.66912 0.67564 0.68766 Beta virt. eigenvalues -- 0.69130 0.69598 0.71056 0.71696 0.72452 Beta virt. eigenvalues -- 0.72922 0.74225 0.74452 0.75017 0.75404 Beta virt. eigenvalues -- 0.76647 0.77165 0.77859 0.78458 0.79031 Beta virt. eigenvalues -- 0.79573 0.80215 0.81160 0.81278 0.82123 Beta virt. eigenvalues -- 0.82574 0.82991 0.83800 0.84928 0.86015 Beta virt. eigenvalues -- 0.86683 0.86764 0.87875 0.88204 0.88779 Beta virt. eigenvalues -- 0.89925 0.90502 0.91257 0.91412 0.91957 Beta virt. eigenvalues -- 0.92279 0.93342 0.94163 0.94552 0.95171 Beta virt. eigenvalues -- 0.95916 0.96030 0.96971 0.97630 0.97688 Beta virt. eigenvalues -- 0.99039 0.99987 1.00221 1.01196 1.01478 Beta virt. eigenvalues -- 1.02361 1.02868 1.02960 1.03631 1.04107 Beta virt. eigenvalues -- 1.05083 1.05630 1.06867 1.07040 1.07786 Beta virt. eigenvalues -- 1.08093 1.09052 1.09689 1.09928 1.10678 Beta virt. eigenvalues -- 1.11518 1.12599 1.13686 1.14467 1.14697 Beta virt. eigenvalues -- 1.15594 1.16478 1.16882 1.17087 1.17454 Beta virt. eigenvalues -- 1.18971 1.19511 1.19999 1.21154 1.21171 Beta virt. eigenvalues -- 1.21779 1.22000 1.22960 1.23473 1.24217 Beta virt. eigenvalues -- 1.25283 1.25826 1.27930 1.28278 1.29654 Beta virt. eigenvalues -- 1.29897 1.30315 1.30452 1.31908 1.32932 Beta virt. eigenvalues -- 1.33415 1.34707 1.36300 1.36619 1.37280 Beta virt. eigenvalues -- 1.37646 1.38703 1.39877 1.40977 1.41962 Beta virt. eigenvalues -- 1.42150 1.43667 1.43889 1.45173 1.45622 Beta virt. eigenvalues -- 1.46028 1.47005 1.47450 1.47693 1.49176 Beta virt. eigenvalues -- 1.50047 1.50716 1.51158 1.51931 1.52297 Beta virt. eigenvalues -- 1.53490 1.54738 1.54849 1.55191 1.56446 Beta virt. eigenvalues -- 1.56627 1.57654 1.58010 1.58936 1.59554 Beta virt. eigenvalues -- 1.60135 1.60657 1.61473 1.62246 1.63348 Beta virt. eigenvalues -- 1.64478 1.65095 1.65988 1.66934 1.68014 Beta virt. eigenvalues -- 1.68497 1.69182 1.69771 1.70576 1.70999 Beta virt. eigenvalues -- 1.71919 1.72338 1.73438 1.74096 1.74829 Beta virt. eigenvalues -- 1.75378 1.75913 1.78090 1.78665 1.80108 Beta virt. eigenvalues -- 1.80215 1.81209 1.82094 1.82345 1.83678 Beta virt. eigenvalues -- 1.85663 1.85967 1.87437 1.88089 1.89197 Beta virt. eigenvalues -- 1.89915 1.90622 1.91892 1.93082 1.94377 Beta virt. eigenvalues -- 1.95276 1.96276 1.97169 1.98214 1.98777 Beta virt. eigenvalues -- 2.00188 2.01864 2.03068 2.03841 2.05034 Beta virt. eigenvalues -- 2.05893 2.06821 2.08463 2.08690 2.09926 Beta virt. eigenvalues -- 2.10605 2.11495 2.12761 2.14057 2.14670 Beta virt. eigenvalues -- 2.15497 2.15702 2.16626 2.17860 2.18671 Beta virt. eigenvalues -- 2.20584 2.20889 2.22608 2.24242 2.25298 Beta virt. eigenvalues -- 2.26520 2.27836 2.28333 2.30009 2.30800 Beta virt. eigenvalues -- 2.32103 2.32763 2.34041 2.34552 2.36528 Beta virt. eigenvalues -- 2.37053 2.39028 2.39585 2.41202 2.43432 Beta virt. eigenvalues -- 2.44242 2.45136 2.47234 2.50428 2.51017 Beta virt. eigenvalues -- 2.52240 2.53248 2.53821 2.55173 2.56379 Beta virt. eigenvalues -- 2.58620 2.60901 2.61624 2.64688 2.66407 Beta virt. eigenvalues -- 2.66863 2.68263 2.69466 2.69867 2.71835 Beta virt. eigenvalues -- 2.73775 2.74573 2.78290 2.79380 2.79929 Beta virt. eigenvalues -- 2.81062 2.83564 2.85408 2.86767 2.89708 Beta virt. eigenvalues -- 2.91632 2.92949 2.95994 2.96705 2.99279 Beta virt. eigenvalues -- 3.00292 3.01432 3.05353 3.07580 3.08347 Beta virt. eigenvalues -- 3.10745 3.12940 3.15268 3.16672 3.18171 Beta virt. eigenvalues -- 3.20605 3.21296 3.22395 3.23848 3.26317 Beta virt. eigenvalues -- 3.27912 3.28174 3.30234 3.32304 3.33512 Beta virt. eigenvalues -- 3.34582 3.37413 3.38389 3.38923 3.40886 Beta virt. eigenvalues -- 3.41815 3.42667 3.44151 3.45021 3.45891 Beta virt. eigenvalues -- 3.47504 3.48290 3.48481 3.50968 3.52281 Beta virt. eigenvalues -- 3.54055 3.54703 3.55908 3.57181 3.58710 Beta virt. eigenvalues -- 3.61352 3.62183 3.63662 3.65409 3.66004 Beta virt. eigenvalues -- 3.67766 3.69869 3.70840 3.72285 3.73457 Beta virt. eigenvalues -- 3.74436 3.75969 3.76574 3.77007 3.77367 Beta virt. eigenvalues -- 3.79250 3.79907 3.81036 3.82820 3.83203 Beta virt. eigenvalues -- 3.85677 3.87331 3.88007 3.89764 3.91765 Beta virt. eigenvalues -- 3.92755 3.94392 3.95114 3.96740 3.98240 Beta virt. eigenvalues -- 3.98919 4.00064 4.00968 4.02247 4.04307 Beta virt. eigenvalues -- 4.05294 4.06076 4.08717 4.09282 4.11056 Beta virt. eigenvalues -- 4.12083 4.13598 4.15553 4.16864 4.18031 Beta virt. eigenvalues -- 4.20117 4.21684 4.22126 4.23260 4.25496 Beta virt. eigenvalues -- 4.26870 4.29063 4.30467 4.30696 4.32867 Beta virt. eigenvalues -- 4.33496 4.35072 4.36241 4.37746 4.38980 Beta virt. eigenvalues -- 4.40202 4.41152 4.43475 4.45534 4.46555 Beta virt. eigenvalues -- 4.48080 4.48961 4.49652 4.52698 4.53392 Beta virt. eigenvalues -- 4.55694 4.57638 4.57914 4.60369 4.60542 Beta virt. eigenvalues -- 4.62760 4.64305 4.65562 4.66449 4.66669 Beta virt. eigenvalues -- 4.68425 4.69520 4.71085 4.71575 4.75372 Beta virt. eigenvalues -- 4.77123 4.78541 4.79803 4.80882 4.83986 Beta virt. eigenvalues -- 4.85486 4.87163 4.88570 4.90410 4.92594 Beta virt. eigenvalues -- 4.93199 4.94903 4.97070 4.99012 5.00650 Beta virt. eigenvalues -- 5.01223 5.02571 5.03006 5.06662 5.07389 Beta virt. eigenvalues -- 5.09274 5.09886 5.10783 5.12835 5.17398 Beta virt. eigenvalues -- 5.18465 5.18510 5.20114 5.22806 5.23446 Beta virt. eigenvalues -- 5.26761 5.26963 5.27234 5.29428 5.30147 Beta virt. eigenvalues -- 5.31607 5.33175 5.34882 5.38206 5.42753 Beta virt. eigenvalues -- 5.44576 5.44775 5.47397 5.48996 5.53005 Beta virt. eigenvalues -- 5.54670 5.57758 5.61504 5.61895 5.65623 Beta virt. eigenvalues -- 5.69589 5.74360 5.77564 5.79674 5.82009 Beta virt. eigenvalues -- 5.86924 5.90612 5.93470 5.93917 5.97024 Beta virt. eigenvalues -- 5.99589 6.00201 6.03851 6.05629 6.08148 Beta virt. eigenvalues -- 6.12579 6.20202 6.25200 6.28346 6.31352 Beta virt. eigenvalues -- 6.32446 6.38548 6.45236 6.46738 6.49871 Beta virt. eigenvalues -- 6.52029 6.52989 6.56409 6.56678 6.58815 Beta virt. eigenvalues -- 6.59961 6.62302 6.65546 6.68042 6.70046 Beta virt. eigenvalues -- 6.72938 6.74022 6.75097 6.79932 6.84207 Beta virt. eigenvalues -- 6.86594 6.87770 6.92705 6.94090 6.95647 Beta virt. eigenvalues -- 6.97551 6.98860 6.99343 7.01123 7.03530 Beta virt. eigenvalues -- 7.05584 7.08537 7.10001 7.13427 7.18119 Beta virt. eigenvalues -- 7.20055 7.24352 7.26686 7.33514 7.40248 Beta virt. eigenvalues -- 7.41874 7.47111 7.50963 7.60021 7.69549 Beta virt. eigenvalues -- 7.74211 7.83303 7.84770 8.05023 8.23819 Beta virt. eigenvalues -- 8.35763 8.41421 14.66681 14.79077 15.39248 Beta virt. eigenvalues -- 15.93863 17.10084 17.21688 17.30862 18.33073 Beta virt. eigenvalues -- 19.86467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.207735 0.409278 0.323555 0.475003 -0.229459 0.002288 2 H 0.409278 0.391357 -0.014932 -0.003105 -0.057932 0.001685 3 H 0.323555 -0.014932 0.412484 -0.010796 0.028219 0.000048 4 H 0.475003 -0.003105 -0.010796 0.394368 -0.076314 -0.000124 5 C -0.229459 -0.057932 0.028219 -0.076314 6.991203 0.009168 6 H 0.002288 0.001685 0.000048 -0.000124 0.009168 0.667597 7 C -0.200143 0.003321 -0.063391 -0.040154 -0.398476 0.009500 8 H 0.003670 0.001843 -0.000219 -0.002093 -0.123816 0.026123 9 C -0.046281 -0.006377 0.003862 0.002516 0.036760 -0.017326 10 H -0.009615 0.000045 -0.003378 0.000323 0.010029 -0.001189 11 H 0.000310 -0.005058 0.008253 -0.000872 -0.085440 -0.001561 12 C 0.023674 0.001104 0.003593 -0.000775 -0.077084 -0.001245 13 H -0.012629 0.000360 -0.001684 -0.002153 -0.003269 0.000219 14 H 0.002406 0.000027 0.000135 0.000025 0.009249 -0.000090 15 H 0.002322 0.000039 0.001084 -0.000197 0.003249 -0.000303 16 O 0.060843 0.003028 -0.004335 0.009429 -0.642319 -0.003011 17 O -0.015227 -0.000495 0.003165 -0.003989 -0.083443 0.001940 18 H -0.007051 -0.004880 0.002136 -0.001086 -0.007935 -0.007798 19 O 0.058133 -0.010029 0.034483 0.005734 -0.002398 0.029689 20 O -0.021687 -0.006376 -0.003528 -0.001545 0.005902 0.164877 7 8 9 10 11 12 1 C -0.200143 0.003670 -0.046281 -0.009615 0.000310 0.023674 2 H 0.003321 0.001843 -0.006377 0.000045 -0.005058 0.001104 3 H -0.063391 -0.000219 0.003862 -0.003378 0.008253 0.003593 4 H -0.040154 -0.002093 0.002516 0.000323 -0.000872 -0.000775 5 C -0.398476 -0.123816 0.036760 0.010029 -0.085440 -0.077084 6 H 0.009500 0.026123 -0.017326 -0.001189 -0.001561 -0.001245 7 C 5.869366 0.477200 -0.278496 -0.105304 -0.041269 0.048948 8 H 0.477200 0.685062 -0.254899 -0.039508 0.001435 0.011377 9 C -0.278496 -0.254899 6.067980 0.538626 0.427122 -0.022344 10 H -0.105304 -0.039508 0.538626 0.521425 -0.065186 -0.072886 11 H -0.041269 0.001435 0.427122 -0.065186 0.555854 -0.001375 12 C 0.048948 0.011377 -0.022344 -0.072886 -0.001375 5.874722 13 H 0.028769 0.004950 0.018300 0.010344 -0.019341 0.304525 14 H -0.014276 0.000092 -0.036036 -0.007800 -0.002241 0.445481 15 H -0.024587 -0.008676 0.016459 -0.015759 0.009909 0.403855 16 O 0.132246 0.036425 -0.010173 -0.001045 0.005653 0.020983 17 O 0.010987 -0.016379 0.015499 0.002631 -0.000763 -0.001926 18 H -0.010706 -0.036122 0.013810 0.000355 0.001248 0.000228 19 O -0.202257 -0.061165 0.043326 -0.012016 0.039807 0.000311 20 O -0.094665 -0.020836 0.021571 0.001860 -0.004253 0.000226 13 14 15 16 17 18 1 C -0.012629 0.002406 0.002322 0.060843 -0.015227 -0.007051 2 H 0.000360 0.000027 0.000039 0.003028 -0.000495 -0.004880 3 H -0.001684 0.000135 0.001084 -0.004335 0.003165 0.002136 4 H -0.002153 0.000025 -0.000197 0.009429 -0.003989 -0.001086 5 C -0.003269 0.009249 0.003249 -0.642319 -0.083443 -0.007935 6 H 0.000219 -0.000090 -0.000303 -0.003011 0.001940 -0.007798 7 C 0.028769 -0.014276 -0.024587 0.132246 0.010987 -0.010706 8 H 0.004950 0.000092 -0.008676 0.036425 -0.016379 -0.036122 9 C 0.018300 -0.036036 0.016459 -0.010173 0.015499 0.013810 10 H 0.010344 -0.007800 -0.015759 -0.001045 0.002631 0.000355 11 H -0.019341 -0.002241 0.009909 0.005653 -0.000763 0.001248 12 C 0.304525 0.445481 0.403855 0.020983 -0.001926 0.000228 13 H 0.374578 -0.023984 -0.001238 0.009231 -0.000869 -0.000241 14 H -0.023984 0.403694 0.000418 -0.000110 0.000086 0.000122 15 H -0.001238 0.000418 0.374014 -0.000561 -0.000674 0.000253 16 O 0.009231 -0.000110 -0.000561 9.172590 -0.218506 0.064031 17 O -0.000869 0.000086 -0.000674 -0.218506 8.558159 0.162779 18 H -0.000241 0.000122 0.000253 0.064031 0.162779 0.539652 19 O -0.003217 0.001018 0.003297 0.007201 -0.006375 -0.005137 20 O 0.000045 0.000097 -0.000006 -0.008181 0.000353 0.009852 19 20 1 C 0.058133 -0.021687 2 H -0.010029 -0.006376 3 H 0.034483 -0.003528 4 H 0.005734 -0.001545 5 C -0.002398 0.005902 6 H 0.029689 0.164877 7 C -0.202257 -0.094665 8 H -0.061165 -0.020836 9 C 0.043326 0.021571 10 H -0.012016 0.001860 11 H 0.039807 -0.004253 12 C 0.000311 0.000226 13 H -0.003217 0.000045 14 H 0.001018 0.000097 15 H 0.003297 -0.000006 16 O 0.007201 -0.008181 17 O -0.006375 0.000353 18 H -0.005137 0.009852 19 O 8.816190 -0.200437 20 O -0.200437 8.402863 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001097 0.023642 0.003253 0.004255 -0.095395 -0.000453 2 H 0.023642 0.046561 0.002014 -0.008687 -0.023961 -0.000214 3 H 0.003253 0.002014 -0.006346 0.000798 -0.006074 -0.000057 4 H 0.004255 -0.008687 0.000798 0.016090 0.004643 0.000042 5 C -0.095395 -0.023961 -0.006074 0.004643 0.939298 0.001503 6 H -0.000453 -0.000214 -0.000057 0.000042 0.001503 -0.000018 7 C 0.004269 -0.006433 0.000669 0.003904 -0.011745 -0.000025 8 H -0.000543 -0.000533 -0.000833 0.000712 -0.038251 0.000629 9 C -0.003033 0.000793 0.001775 -0.000623 0.044401 -0.000112 10 H 0.000308 0.000003 0.000296 0.000012 -0.000984 -0.000017 11 H 0.001670 -0.000510 -0.000526 0.000372 -0.018622 0.000093 12 C 0.001215 0.000428 -0.000141 -0.000114 -0.004557 -0.000048 13 H 0.000739 0.000104 0.000056 -0.000034 0.001201 0.000005 14 H -0.001352 0.000075 -0.000086 -0.000147 0.007608 -0.000024 15 H -0.000434 -0.000010 -0.000003 -0.000012 0.001046 -0.000005 16 O 0.010437 0.002129 0.000977 -0.002568 -0.003714 0.000302 17 O 0.010666 0.002982 0.000620 -0.001125 -0.031586 -0.000284 18 H 0.000145 0.000197 -0.000178 -0.000371 0.002710 -0.000139 19 O 0.005553 0.000526 0.000349 -0.000181 -0.009295 0.001156 20 O 0.000873 0.001058 0.000149 -0.000088 -0.005793 -0.001552 7 8 9 10 11 12 1 C 0.004269 -0.000543 -0.003033 0.000308 0.001670 0.001215 2 H -0.006433 -0.000533 0.000793 0.000003 -0.000510 0.000428 3 H 0.000669 -0.000833 0.001775 0.000296 -0.000526 -0.000141 4 H 0.003904 0.000712 -0.000623 0.000012 0.000372 -0.000114 5 C -0.011745 -0.038251 0.044401 -0.000984 -0.018622 -0.004557 6 H -0.000025 0.000629 -0.000112 -0.000017 0.000093 -0.000048 7 C 0.019957 0.041979 -0.063663 -0.003678 0.016654 -0.000068 8 H 0.041979 0.003580 -0.014113 -0.001211 -0.000215 0.001139 9 C -0.063663 -0.014113 0.071120 0.004997 -0.004734 0.001010 10 H -0.003678 -0.001211 0.004997 0.001584 -0.001580 0.000570 11 H 0.016654 -0.000215 -0.004734 -0.001580 0.001590 0.002227 12 C -0.000068 0.001139 0.001010 0.000570 0.002227 0.007844 13 H 0.002136 0.000779 -0.002779 0.000004 -0.000205 0.000041 14 H -0.007215 -0.001145 0.003619 0.001348 -0.001690 -0.003600 15 H 0.001228 0.001148 -0.000665 0.000230 0.000491 0.001332 16 O -0.003399 0.008637 -0.005394 -0.000254 0.000282 -0.000494 17 O -0.023616 -0.013073 0.006743 0.000250 -0.000239 0.000687 18 H 0.000559 -0.000553 0.000942 0.000114 -0.000062 0.000094 19 O -0.013747 -0.000070 -0.002500 -0.000022 -0.000848 0.000475 20 O -0.000898 -0.001963 0.001256 -0.000149 -0.000199 0.000089 13 14 15 16 17 18 1 C 0.000739 -0.001352 -0.000434 0.010437 0.010666 0.000145 2 H 0.000104 0.000075 -0.000010 0.002129 0.002982 0.000197 3 H 0.000056 -0.000086 -0.000003 0.000977 0.000620 -0.000178 4 H -0.000034 -0.000147 -0.000012 -0.002568 -0.001125 -0.000371 5 C 0.001201 0.007608 0.001046 -0.003714 -0.031586 0.002710 6 H 0.000005 -0.000024 -0.000005 0.000302 -0.000284 -0.000139 7 C 0.002136 -0.007215 0.001228 -0.003399 -0.023616 0.000559 8 H 0.000779 -0.001145 0.001148 0.008637 -0.013073 -0.000553 9 C -0.002779 0.003619 -0.000665 -0.005394 0.006743 0.000942 10 H 0.000004 0.001348 0.000230 -0.000254 0.000250 0.000114 11 H -0.000205 -0.001690 0.000491 0.000282 -0.000239 -0.000062 12 C 0.000041 -0.003600 0.001332 -0.000494 0.000687 0.000094 13 H 0.001200 -0.000910 0.000845 -0.001194 -0.000128 -0.000041 14 H -0.000910 0.007698 -0.001869 -0.000175 0.000320 0.000076 15 H 0.000845 -0.001869 -0.002157 0.000069 0.000241 -0.000022 16 O -0.001194 -0.000175 0.000069 0.132508 -0.094350 -0.011343 17 O -0.000128 0.000320 0.000241 -0.094350 0.307326 0.015620 18 H -0.000041 0.000076 -0.000022 -0.011343 0.015620 -0.010546 19 O 0.000130 0.000017 -0.000068 0.000361 0.002888 -0.000877 20 O 0.000019 0.000051 0.000046 -0.001685 0.001389 0.000169 19 20 1 C 0.005553 0.000873 2 H 0.000526 0.001058 3 H 0.000349 0.000149 4 H -0.000181 -0.000088 5 C -0.009295 -0.005793 6 H 0.001156 -0.001552 7 C -0.013747 -0.000898 8 H -0.000070 -0.001963 9 C -0.002500 0.001256 10 H -0.000022 -0.000149 11 H -0.000848 -0.000199 12 C 0.000475 0.000089 13 H 0.000130 0.000019 14 H 0.000017 0.000051 15 H -0.000068 0.000046 16 O 0.000361 -0.001685 17 O 0.002888 0.001389 18 H -0.000877 0.000169 19 O 0.040545 -0.000329 20 O -0.000329 0.006936 Mulliken charges and spin densities: 1 2 1 C -1.027125 -0.035280 2 H 0.297095 0.040164 3 H 0.281246 -0.003287 4 H 0.255805 0.016877 5 C 0.694106 0.752433 6 H 0.119512 0.000783 7 C 0.893384 -0.043130 8 H 0.315536 -0.013899 9 C -0.533899 0.039040 10 H 0.248048 0.001821 11 H 0.177767 -0.006051 12 C -0.961391 0.008128 13 H 0.317305 0.001970 14 H 0.221686 0.002598 15 H 0.237102 0.001432 16 O -0.633418 0.031133 17 O -0.406953 0.185332 18 H 0.286488 -0.003506 19 O -0.536161 0.024064 20 O -0.246132 -0.000621 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.192980 0.018474 5 C 0.694106 0.752433 7 C 1.208920 -0.057029 9 C -0.108084 0.034810 12 C -0.185298 0.014127 16 O -0.633418 0.031133 17 O -0.120464 0.181826 19 O -0.536161 0.024064 20 O -0.126621 0.000162 Electronic spatial extent (au): = 1296.5100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3729 Y= 1.9006 Z= 0.2672 Tot= 2.3597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5305 YY= -57.7108 ZZ= -53.8166 XY= 5.0828 XZ= 0.3988 YZ= -7.1504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1554 YY= -3.0248 ZZ= 0.8694 XY= 5.0828 XZ= 0.3988 YZ= -7.1504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2084 YYY= 15.2814 ZZZ= -0.7179 XYY= 6.8914 XXY= 13.8931 XXZ= -1.6795 XZZ= 3.1165 YZZ= 5.1038 YYZ= -6.9128 XYZ= -9.7587 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.2699 YYYY= -470.6985 ZZZZ= -334.4941 XXXY= 18.3550 XXXZ= -12.0190 YYYX= 29.8197 YYYZ= -25.3050 ZZZX= -3.6146 ZZZY= -2.7159 XXYY= -214.9371 XXZZ= -193.6043 YYZZ= -130.7905 XXYZ= -16.6616 YYXZ= -11.8227 ZZXY= 8.2750 N-N= 5.094230140703D+02 E-N=-2.186037702011D+03 KE= 4.950360578907D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01115 -12.53652 -4.47334 -4.18173 2 H(1) 0.02400 107.28123 38.28061 35.78517 3 H(1) 0.00198 8.83503 3.15256 2.94705 4 H(1) 0.00800 35.75474 12.75818 11.92650 5 C(13) 0.03913 43.98472 15.69484 14.67172 6 H(1) -0.00002 -0.09473 -0.03380 -0.03160 7 C(13) -0.02292 -25.76663 -9.19417 -8.59482 8 H(1) 0.00040 1.79309 0.63982 0.59811 9 C(13) 0.02115 23.77733 8.48434 7.93126 10 H(1) 0.00142 6.36150 2.26994 2.12197 11 H(1) -0.00047 -2.10370 -0.75065 -0.70172 12 C(13) 0.00599 6.72874 2.40098 2.24447 13 H(1) 0.00020 0.89696 0.32006 0.29919 14 H(1) 0.00000 -0.00173 -0.00062 -0.00058 15 H(1) 0.00002 0.07216 0.02575 0.02407 16 O(17) 0.20007 -121.28300 -43.27679 -40.45566 17 O(17) 0.10744 -65.13071 -23.24026 -21.72527 18 H(1) -0.00163 -7.29656 -2.60360 -2.43387 19 O(17) 0.03134 -19.00014 -6.77972 -6.33776 20 O(17) 0.00472 -2.85957 -1.02037 -0.95385 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009662 -0.009464 0.019126 2 Atom -0.002111 -0.007740 0.009852 3 Atom -0.004767 -0.006747 0.011513 4 Atom -0.007665 -0.001310 0.008974 5 Atom 0.465395 -0.005710 -0.459685 6 Atom -0.001551 0.003794 -0.002243 7 Atom -0.008536 0.018208 -0.009672 8 Atom -0.005372 0.000528 0.004844 9 Atom 0.030679 -0.010092 -0.020587 10 Atom 0.000926 0.001846 -0.002772 11 Atom 0.003666 -0.001479 -0.002187 12 Atom 0.007269 -0.004815 -0.002453 13 Atom 0.011602 -0.004451 -0.007151 14 Atom 0.004038 -0.001877 -0.002161 15 Atom 0.002612 -0.003403 0.000791 16 Atom -0.389991 -0.256264 0.646255 17 Atom 0.577145 -0.438639 -0.138506 18 Atom 0.004642 0.001488 -0.006130 19 Atom -0.058903 0.129825 -0.070922 20 Atom -0.002567 0.009707 -0.007140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008119 0.010499 0.007648 2 Atom 0.003203 0.005724 0.002471 3 Atom -0.000928 -0.007962 0.004727 4 Atom -0.001621 0.001554 -0.011886 5 Atom 0.673259 0.142090 0.093442 6 Atom 0.002151 -0.001594 -0.002165 7 Atom -0.009427 -0.000418 -0.001013 8 Atom -0.003454 0.003617 -0.012586 9 Atom -0.021376 -0.004955 0.001517 10 Atom -0.003899 0.001252 -0.003179 11 Atom -0.006681 -0.003420 0.002209 12 Atom -0.003096 0.007042 -0.003410 13 Atom 0.003852 0.003929 -0.000070 14 Atom -0.000430 0.001183 -0.000239 15 Atom -0.000444 0.004703 0.000040 16 Atom -0.202387 0.382881 -0.016031 17 Atom 0.102456 -0.567608 0.008588 18 Atom 0.021539 -0.007470 0.024096 19 Atom 0.000807 0.002748 0.017328 20 Atom 0.000656 -0.003091 -0.001279 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 -2.395 -0.854 -0.799 0.7504 -0.6564 -0.0773 1 C(13) Bbb -0.0075 -1.008 -0.360 -0.336 0.5703 0.7022 -0.4263 Bcc 0.0254 3.403 1.214 1.135 0.3341 0.2758 0.9013 Baa -0.0092 -4.903 -1.750 -1.636 -0.4172 0.9088 0.0075 2 H(1) Bbb -0.0036 -1.899 -0.678 -0.633 0.8228 0.3812 -0.4214 Bcc 0.0127 6.803 2.427 2.269 0.3859 0.1697 0.9068 Baa -0.0088 -4.692 -1.674 -1.565 0.6537 -0.6392 0.4051 3 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 0.6646 0.7409 0.0968 Bcc 0.0158 8.406 2.999 2.804 -0.3620 0.2059 0.9091 Baa -0.0093 -4.958 -1.769 -1.654 0.3281 0.8043 0.4954 4 H(1) Bbb -0.0077 -4.100 -1.463 -1.368 0.9405 -0.2290 -0.2511 Bcc 0.0170 9.059 3.232 3.022 0.0885 -0.5483 0.8316 Baa -0.4879 -65.475 -23.363 -21.840 -0.5203 0.6108 0.5969 5 C(13) Bbb -0.4755 -63.806 -22.768 -21.283 0.2703 -0.5452 0.7935 Bcc 0.9634 129.281 46.131 43.124 0.8101 0.5742 0.1186 Baa -0.0036 -1.896 -0.676 -0.632 0.5719 0.0733 0.8170 6 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.7441 -0.4656 -0.4791 Bcc 0.0054 2.894 1.033 0.965 0.3453 0.8819 -0.3208 Baa -0.0118 -1.579 -0.563 -0.527 0.8999 0.2939 0.3223 7 C(13) Bbb -0.0095 -1.269 -0.453 -0.423 -0.3151 -0.0727 0.9463 Bcc 0.0212 2.847 1.016 0.950 -0.3016 0.9531 -0.0272 Baa -0.0101 -5.394 -1.925 -1.799 0.0818 0.7722 0.6301 8 H(1) Bbb -0.0065 -3.458 -1.234 -1.154 0.9717 0.0788 -0.2227 Bcc 0.0166 8.852 3.158 2.953 0.2217 -0.6305 0.7439 Baa -0.0212 -2.842 -1.014 -0.948 0.1826 0.2209 0.9580 9 C(13) Bbb -0.0191 -2.561 -0.914 -0.854 0.3564 0.8933 -0.2739 Bcc 0.0403 5.404 1.928 1.802 0.9163 -0.3915 -0.0844 Baa -0.0045 -2.411 -0.860 -0.804 0.1884 0.5288 0.8275 10 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.7827 0.4280 -0.4518 Bcc 0.0064 3.440 1.227 1.147 -0.5931 0.7329 -0.3333 Baa -0.0061 -3.239 -1.156 -1.080 0.5752 0.8169 0.0418 11 H(1) Bbb -0.0036 -1.911 -0.682 -0.637 0.2433 -0.2197 0.9448 Bcc 0.0097 5.150 1.838 1.718 0.7810 -0.5333 -0.3251 Baa -0.0076 -1.017 -0.363 -0.339 -0.2041 0.6620 0.7212 12 C(13) Bbb -0.0045 -0.605 -0.216 -0.202 0.4907 0.7067 -0.5097 Bcc 0.0121 1.621 0.578 0.541 0.8471 -0.2499 0.4691 Baa -0.0082 -4.358 -1.555 -1.454 -0.2372 0.2636 0.9350 13 H(1) Bbb -0.0050 -2.683 -0.957 -0.895 -0.1467 0.9418 -0.3026 Bcc 0.0132 7.041 2.512 2.349 0.9603 0.2089 0.1847 Baa -0.0024 -1.295 -0.462 -0.432 -0.1535 0.2915 0.9442 14 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.1244 0.9536 -0.2742 Bcc 0.0043 2.290 0.817 0.764 0.9803 -0.0754 0.1826 Baa -0.0036 -1.922 -0.686 -0.641 0.3514 0.8540 -0.3838 15 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 -0.5302 0.5194 0.6702 Bcc 0.0065 3.469 1.238 1.157 0.7716 -0.0320 0.6353 Baa -0.6150 44.503 15.880 14.845 0.8478 0.4670 -0.2514 16 O(17) Bbb -0.1635 11.829 4.221 3.946 -0.4210 0.8808 0.2165 Bcc 0.7785 -56.332 -20.100 -18.790 0.3226 -0.0777 0.9434 Baa -0.5049 36.536 13.037 12.187 -0.3893 0.6820 -0.6191 17 O(17) Bbb -0.3909 28.284 10.092 9.434 0.2875 0.7285 0.6218 Bcc 0.8958 -64.819 -23.129 -21.621 0.8751 0.0641 -0.4797 Baa -0.0366 -19.546 -6.975 -6.520 -0.4485 0.6447 -0.6191 18 H(1) Bbb 0.0072 3.820 1.363 1.274 0.7190 -0.1512 -0.6783 Bcc 0.0295 15.726 5.611 5.246 0.5309 0.7493 0.3957 Baa -0.0729 5.276 1.883 1.760 -0.1872 -0.0829 0.9788 19 O(17) Bbb -0.0584 4.226 1.508 1.410 0.9823 -0.0213 0.1861 Bcc 0.1313 -9.502 -3.391 -3.169 0.0055 0.9963 0.0854 Baa -0.0087 0.632 0.226 0.211 0.4435 0.0463 0.8951 20 O(17) Bbb -0.0011 0.082 0.029 0.027 0.8932 -0.1056 -0.4371 Bcc 0.0099 -0.714 -0.255 -0.238 0.0743 0.9933 -0.0882 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,-0.2330812659,0.9291107243,1.8356496633\H,-1.1069709843,0.43115664 74,2.270820145\H,0.6491571735,0.5119041993,2.3188369616\H,-0.299640566 7,1.9902458695,2.0716021704\C,-0.1855997095,0.7220066963,0.3629126744\ H,-1.6242565012,-2.3520320332,-0.5870035754\C,0.4171891886,-0.49563418 44,-0.2584130641\H,0.2032447928,-0.481753469,-1.3301605845\C,1.9225414 527,-0.6216850424,-0.0361454069\H,2.2483452215,-1.5651434082,-0.476197 0002\H,2.1232922001,-0.6873716531,1.0343005446\C,2.6900428133,0.541314 0705,-0.6502596562\H,2.400895872,1.489677478,-0.1969313918\H,3.7613755 5,0.4104963107,-0.5055212898\H,2.5010810865,0.6159215724,-1.7217161654 \O,-0.8725062556,1.5744368617,-0.3843730922\O,-1.8882508528,0.90787197 58,-1.251970822\H,-2.1916330942,0.188009805,-0.6787316649\O,-0.1207380 58,-1.6977152988,0.3193425891\O,-1.5328550629,-1.7123861219,0.12680396 51\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8441512\S2=0.763142\S2- 1=0.\S2A=0.750079\RMSD=7.374e-09\RMSF=1.734e-03\Dipole=0.544683,-0.735 8076,0.1543646\Quadrupole=1.555429,-1.4979504,-0.0574786,3.7631441,-0. 5744392,5.4614047\PG=C01 [X(C5H11O4)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 4 days 1 hours 52 minutes 27.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 21:01:17 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-rs-avtz-14-f131.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.2330812659,0.9291107243,1.8356496633 H,0,-1.1069709843,0.4311566474,2.270820145 H,0,0.6491571735,0.5119041993,2.3188369616 H,0,-0.2996405667,1.9902458695,2.0716021704 C,0,-0.1855997095,0.7220066963,0.3629126744 H,0,-1.6242565012,-2.3520320332,-0.5870035754 C,0,0.4171891886,-0.4956341844,-0.2584130641 H,0,0.2032447928,-0.481753469,-1.3301605845 C,0,1.9225414527,-0.6216850424,-0.0361454069 H,0,2.2483452215,-1.5651434082,-0.4761970002 H,0,2.1232922001,-0.6873716531,1.0343005446 C,0,2.6900428133,0.5413140705,-0.6502596562 H,0,2.400895872,1.489677478,-0.1969313918 H,0,3.76137555,0.4104963107,-0.5055212898 H,0,2.5010810865,0.6159215724,-1.7217161654 O,0,-0.8725062556,1.5744368617,-0.3843730922 O,0,-1.8882508528,0.9078719758,-1.251970822 H,0,-2.1916330942,0.188009805,-0.6787316649 O,0,-0.120738058,-1.6977152988,0.3193425891 O,0,-1.5328550629,-1.7123861219,0.1268039651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.488 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.494 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.3255 calculate D2E/DX2 analytically ! ! R7 R(6,20) 0.9628 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.093 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5269 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4381 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4929 frozen, calculate D2E/DX2 analyt! ! R18 R(17,18) 0.9689 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4253 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.2028 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9358 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.807 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0666 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0992 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6093 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 122.5428 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 116.8694 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 119.9187 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.5706 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 113.8614 calculate D2E/DX2 analytically ! ! A12 A(5,7,19) 111.3003 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 109.6804 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 109.35 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 103.9626 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 107.887 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 109.2192 calculate D2E/DX2 analytically ! ! A18 A(7,9,12) 112.0341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 106.7835 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 110.3244 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 110.4205 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.2853 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.5188 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.1709 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.0695 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6426 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.0156 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 113.1471 calculate D2E/DX2 analytically ! ! A29 A(16,17,18) 101.5913 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.9616 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 101.5981 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -84.5725 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 86.0319 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 34.4891 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,16) -154.9065 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 155.7667 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,16) -33.6289 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 171.9356 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -65.579 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,19) 51.5275 calculate D2E/DX2 analytically ! ! D10 D(16,5,7,8) 1.6081 calculate D2E/DX2 analytically ! ! D11 D(16,5,7,9) 124.0935 calculate D2E/DX2 analytically ! ! D12 D(16,5,7,19) -118.8 calculate D2E/DX2 analytically ! ! D13 D(1,5,16,17) -122.2728 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,17) 48.5912 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 176.7713 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 61.0597 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,12) -61.6039 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -61.3549 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -177.0665 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,12) 60.2699 calculate D2E/DX2 analytically ! ! D21 D(19,7,9,10) 55.4874 calculate D2E/DX2 analytically ! ! D22 D(19,7,9,11) -60.2242 calculate D2E/DX2 analytically ! ! D23 D(19,7,9,12) 177.1122 calculate D2E/DX2 analytically ! ! D24 D(5,7,19,20) 59.0456 calculate D2E/DX2 analytically ! ! D25 D(8,7,19,20) -60.9019 calculate D2E/DX2 analytically ! ! D26 D(9,7,19,20) -177.9745 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,13) 61.7396 calculate D2E/DX2 analytically ! ! D28 D(7,9,12,14) -178.1788 calculate D2E/DX2 analytically ! ! D29 D(7,9,12,15) -58.24 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,13) -178.0454 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,14) -57.9638 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,15) 61.975 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,13) -60.2396 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,14) 59.842 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,15) 179.7808 calculate D2E/DX2 analytically ! ! D36 D(5,16,17,18) 36.0719 calculate D2E/DX2 analytically ! ! D37 D(7,19,20,6) 104.2249 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233081 0.929111 1.835650 2 1 0 -1.106971 0.431157 2.270820 3 1 0 0.649157 0.511904 2.318837 4 1 0 -0.299641 1.990246 2.071602 5 6 0 -0.185600 0.722007 0.362913 6 1 0 -1.624257 -2.352032 -0.587004 7 6 0 0.417189 -0.495634 -0.258413 8 1 0 0.203245 -0.481753 -1.330161 9 6 0 1.922541 -0.621685 -0.036145 10 1 0 2.248345 -1.565143 -0.476197 11 1 0 2.123292 -0.687372 1.034301 12 6 0 2.690043 0.541314 -0.650260 13 1 0 2.400896 1.489677 -0.196931 14 1 0 3.761376 0.410496 -0.505521 15 1 0 2.501081 0.615922 -1.721716 16 8 0 -0.872506 1.574437 -0.384373 17 8 0 -1.888251 0.907872 -1.251971 18 1 0 -2.191633 0.188010 -0.678732 19 8 0 -0.120738 -1.697715 0.319343 20 8 0 -1.532855 -1.712386 0.126804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095908 0.000000 3 H 1.088979 1.758639 0.000000 4 H 1.089087 1.766983 1.773932 0.000000 5 C 1.487985 2.138605 2.136961 2.130975 0.000000 6 H 4.309352 4.022546 4.670594 5.261005 3.524456 7 C 2.614928 3.095000 2.776898 3.481726 1.494004 8 H 3.493318 3.939179 3.808067 4.235052 2.113465 9 C 3.248891 3.950761 2.907314 4.025280 2.531603 10 H 4.209919 4.773831 3.831937 5.062046 3.443726 11 H 2.967772 3.635201 2.293768 3.757158 2.787130 12 C 3.856784 4.791884 3.603001 4.294897 3.054257 13 H 3.373938 4.417623 3.217720 3.562262 2.755486 14 H 4.658941 5.604400 4.203949 5.062512 4.053373 15 H 4.497620 5.384471 4.445954 4.911423 3.402232 16 O 2.398710 2.900365 3.278991 2.555951 1.325486 17 O 3.503347 3.639741 4.398397 3.839447 2.354021 18 H 3.272196 3.152058 4.142513 3.793682 2.322573 19 O 3.035131 3.051723 3.077846 4.086989 2.420983 20 O 3.403979 3.061529 3.809679 4.360337 2.792331 6 7 8 9 10 6 H 0.000000 7 C 2.778792 0.000000 8 H 2.718453 1.092981 0.000000 9 C 3.984636 1.526885 2.156394 0.000000 10 H 3.953292 2.131763 2.466865 1.090829 0.000000 11 H 4.409517 2.149107 3.052792 1.091087 1.751492 12 C 5.195058 2.528768 2.773643 1.522748 2.159296 13 H 5.577880 2.807193 3.162344 2.170836 3.071350 14 H 6.053366 3.473574 3.759845 2.160329 2.488629 15 H 5.207181 2.778384 2.576482 2.169684 2.524329 16 O 4.002917 2.442207 2.505928 3.571625 4.427766 17 O 3.337491 2.876115 2.512275 4.282513 4.881502 18 H 2.604255 2.729467 2.570677 4.242046 4.777863 19 O 1.873542 1.438112 2.074702 2.336494 2.502601 20 O 0.962820 2.330569 2.579001 3.627113 3.831810 11 12 13 14 15 11 H 0.000000 12 C 2.160698 0.000000 13 H 2.516454 1.090186 0.000000 14 H 2.501936 1.088952 1.763736 0.000000 15 H 3.071958 1.090547 1.760243 1.763426 0.000000 16 O 4.012882 3.718843 3.279860 4.779361 3.753442 17 O 4.885112 4.632191 4.455153 5.720389 4.424040 18 H 4.724336 4.894527 4.797686 5.959682 4.826230 19 O 2.562739 3.722079 4.096907 4.493970 4.048799 20 O 3.904051 4.849315 5.082560 5.738932 5.011056 16 17 18 19 20 16 O 0.000000 17 O 1.492907 0.000000 18 H 1.936213 0.968940 0.000000 19 O 3.430357 3.518837 2.973334 0.000000 20 O 3.391249 2.982127 2.166652 1.425258 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238007 -0.815272 1.890299 2 1 0 1.114423 -0.295666 2.293933 3 1 0 -0.642267 -0.361906 2.343567 4 1 0 0.297290 -1.859223 2.194871 5 6 0 0.194217 -0.704068 0.407121 6 1 0 1.654341 2.292452 -0.737735 7 6 0 -0.399653 0.474421 -0.293260 8 1 0 -0.184098 0.389516 -1.361406 9 6 0 -1.904505 0.624266 -0.082684 10 1 0 -2.223467 1.539176 -0.583793 11 1 0 -2.106528 0.760697 0.980822 12 6 0 -2.678575 -0.571278 -0.621434 13 1 0 -2.396322 -1.489986 -0.106831 14 1 0 -3.749263 -0.424488 -0.487660 15 1 0 -2.488397 -0.716601 -1.685392 16 8 0 0.876754 -1.607653 -0.281784 17 8 0 1.898190 -1.005410 -1.188837 18 1 0 2.205335 -0.251750 -0.663000 19 8 0 0.145160 1.708065 0.206206 20 8 0 1.557647 1.701169 0.015961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511752 1.3151960 1.0580970 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 509.4351663874 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 = 509.4230140703 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-f131.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 = 0.7631 S= 0.5065 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) = -497.844151208 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 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 0.72864947D+02 **** Warning!!: The largest beta MO coefficient is 0.74421076D+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= 7.31D+01 1.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.52D+00 2.73D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.19D-01 7.43D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-02 1.40D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-04 1.82D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.94D-06 1.55D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-08 1.30D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-10 1.29D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.29D-12 1.25D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.91D-14 1.28D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.57D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.95D-15 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 86.40 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 -- -19.32987 -19.32844 -19.32791 -19.29709 -10.35384 Alpha occ. eigenvalues -- -10.35234 -10.29900 -10.29019 -10.28345 -1.25324 Alpha occ. eigenvalues -- -1.22791 -1.05112 -1.03150 -0.89914 -0.85479 Alpha occ. eigenvalues -- -0.79251 -0.73037 -0.67764 -0.65031 -0.61566 Alpha occ. eigenvalues -- -0.60147 -0.56783 -0.55077 -0.54462 -0.53375 Alpha occ. eigenvalues -- -0.50712 -0.49764 -0.48952 -0.47681 -0.46181 Alpha occ. eigenvalues -- -0.44911 -0.43371 -0.43276 -0.40822 -0.38744 Alpha occ. eigenvalues -- -0.35577 -0.26810 Alpha virt. eigenvalues -- 0.02627 0.03243 0.03602 0.04313 0.05087 Alpha virt. eigenvalues -- 0.05418 0.05871 0.06032 0.06935 0.07559 Alpha virt. eigenvalues -- 0.07720 0.08206 0.09194 0.10472 0.10645 Alpha virt. eigenvalues -- 0.11077 0.11506 0.11787 0.12162 0.12694 Alpha virt. eigenvalues -- 0.12987 0.13969 0.14182 0.14560 0.14941 Alpha virt. eigenvalues -- 0.15249 0.16331 0.16676 0.17027 0.17755 Alpha virt. eigenvalues -- 0.18127 0.18425 0.18619 0.19562 0.20165 Alpha virt. eigenvalues -- 0.20840 0.21087 0.21886 0.22671 0.23347 Alpha virt. eigenvalues -- 0.23675 0.24256 0.25284 0.25401 0.25800 Alpha virt. eigenvalues -- 0.26706 0.26839 0.26966 0.27631 0.28097 Alpha virt. eigenvalues -- 0.28766 0.29388 0.29727 0.30248 0.30772 Alpha virt. eigenvalues -- 0.31232 0.31894 0.32136 0.32807 0.33250 Alpha virt. eigenvalues -- 0.33731 0.34036 0.34770 0.34952 0.35285 Alpha virt. eigenvalues -- 0.35843 0.36507 0.37200 0.37498 0.38093 Alpha virt. eigenvalues -- 0.38383 0.38899 0.39377 0.40082 0.40569 Alpha virt. eigenvalues -- 0.40862 0.40965 0.41608 0.42132 0.42734 Alpha virt. eigenvalues -- 0.43414 0.43973 0.44064 0.44730 0.45044 Alpha virt. eigenvalues -- 0.45565 0.46215 0.46959 0.47041 0.47679 Alpha virt. eigenvalues -- 0.47946 0.48559 0.48731 0.49624 0.50228 Alpha virt. eigenvalues -- 0.51005 0.51298 0.51695 0.52197 0.52689 Alpha virt. eigenvalues -- 0.53064 0.54263 0.54596 0.55312 0.55721 Alpha virt. eigenvalues -- 0.56139 0.56590 0.57115 0.57349 0.58177 Alpha virt. eigenvalues -- 0.58588 0.59013 0.60293 0.60732 0.61083 Alpha virt. eigenvalues -- 0.62342 0.62718 0.64077 0.64438 0.65207 Alpha virt. eigenvalues -- 0.65502 0.66792 0.67456 0.68602 0.68996 Alpha virt. eigenvalues -- 0.69460 0.70859 0.71594 0.72310 0.72794 Alpha virt. eigenvalues -- 0.74149 0.74316 0.74880 0.75250 0.76478 Alpha virt. eigenvalues -- 0.77080 0.77747 0.78373 0.78964 0.79505 Alpha virt. eigenvalues -- 0.80071 0.81020 0.81151 0.82023 0.82464 Alpha virt. eigenvalues -- 0.82910 0.83761 0.84792 0.85873 0.86591 Alpha virt. eigenvalues -- 0.86723 0.87763 0.88162 0.88652 0.89823 Alpha virt. eigenvalues -- 0.90361 0.91181 0.91300 0.91884 0.92148 Alpha virt. eigenvalues -- 0.93259 0.93967 0.94486 0.95116 0.95809 Alpha virt. eigenvalues -- 0.95912 0.96860 0.97432 0.97594 0.98838 Alpha virt. eigenvalues -- 0.99934 1.00140 1.01057 1.01438 1.02273 Alpha virt. eigenvalues -- 1.02590 1.02905 1.03578 1.04056 1.05024 Alpha virt. eigenvalues -- 1.05469 1.06727 1.06901 1.07764 1.08015 Alpha virt. eigenvalues -- 1.08971 1.09633 1.09815 1.10574 1.11417 Alpha virt. eigenvalues -- 1.12499 1.13614 1.14353 1.14592 1.15491 Alpha virt. eigenvalues -- 1.16393 1.16734 1.16989 1.17384 1.18924 Alpha virt. eigenvalues -- 1.19449 1.19769 1.21040 1.21116 1.21687 Alpha virt. eigenvalues -- 1.21916 1.22880 1.23314 1.24185 1.25252 Alpha virt. eigenvalues -- 1.25761 1.27851 1.28150 1.29521 1.29859 Alpha virt. eigenvalues -- 1.30234 1.30430 1.31769 1.32727 1.33365 Alpha virt. eigenvalues -- 1.34563 1.36239 1.36576 1.37122 1.37462 Alpha virt. eigenvalues -- 1.38659 1.39803 1.40906 1.41812 1.42066 Alpha virt. eigenvalues -- 1.43429 1.43724 1.45024 1.45480 1.45784 Alpha virt. eigenvalues -- 1.46959 1.47419 1.47539 1.49063 1.49912 Alpha virt. eigenvalues -- 1.50637 1.50888 1.51779 1.52168 1.53382 Alpha virt. eigenvalues -- 1.54474 1.54746 1.55110 1.56329 1.56523 Alpha virt. eigenvalues -- 1.57557 1.57861 1.58684 1.59482 1.60063 Alpha virt. eigenvalues -- 1.60537 1.61290 1.62201 1.63062 1.64424 Alpha virt. eigenvalues -- 1.64880 1.65789 1.66782 1.67858 1.68356 Alpha virt. eigenvalues -- 1.68912 1.69617 1.70392 1.70833 1.71708 Alpha virt. eigenvalues -- 1.72183 1.73207 1.73891 1.74640 1.75128 Alpha virt. eigenvalues -- 1.75814 1.77922 1.78509 1.79952 1.80089 Alpha virt. eigenvalues -- 1.81076 1.81879 1.82279 1.83444 1.85539 Alpha virt. eigenvalues -- 1.85783 1.87281 1.87939 1.89052 1.89786 Alpha virt. eigenvalues -- 1.90421 1.91570 1.92923 1.94273 1.94828 Alpha virt. eigenvalues -- 1.96179 1.97015 1.98027 1.98710 2.00041 Alpha virt. eigenvalues -- 2.01712 2.02888 2.03537 2.04962 2.05788 Alpha virt. eigenvalues -- 2.06633 2.08329 2.08595 2.09799 2.10471 Alpha virt. eigenvalues -- 2.11265 2.12680 2.13851 2.14581 2.15308 Alpha virt. eigenvalues -- 2.15628 2.16393 2.17635 2.18463 2.20450 Alpha virt. eigenvalues -- 2.20525 2.22402 2.24138 2.24908 2.26363 Alpha virt. eigenvalues -- 2.27609 2.28085 2.29954 2.30691 2.31912 Alpha virt. eigenvalues -- 2.32511 2.33758 2.34384 2.36398 2.36872 Alpha virt. eigenvalues -- 2.38875 2.39429 2.41019 2.43190 2.44092 Alpha virt. eigenvalues -- 2.44865 2.46945 2.50248 2.50732 2.51974 Alpha virt. eigenvalues -- 2.53061 2.53605 2.55041 2.56192 2.58358 Alpha virt. eigenvalues -- 2.60672 2.61425 2.64560 2.66210 2.66709 Alpha virt. eigenvalues -- 2.67867 2.69243 2.69458 2.71587 2.73611 Alpha virt. eigenvalues -- 2.74334 2.77997 2.79212 2.79735 2.80862 Alpha virt. eigenvalues -- 2.83383 2.85150 2.86547 2.89533 2.91482 Alpha virt. eigenvalues -- 2.92661 2.95619 2.96314 2.98963 3.00059 Alpha virt. eigenvalues -- 3.00906 3.04881 3.07271 3.08038 3.10538 Alpha virt. eigenvalues -- 3.12757 3.14918 3.16533 3.17673 3.20229 Alpha virt. eigenvalues -- 3.21104 3.22197 3.23456 3.25861 3.27615 Alpha virt. eigenvalues -- 3.27918 3.29740 3.31576 3.32158 3.34283 Alpha virt. eigenvalues -- 3.37198 3.37932 3.38594 3.40272 3.41256 Alpha virt. eigenvalues -- 3.42454 3.43830 3.44769 3.45686 3.47104 Alpha virt. eigenvalues -- 3.47933 3.48088 3.50557 3.51824 3.53734 Alpha virt. eigenvalues -- 3.54412 3.55384 3.56667 3.58630 3.60821 Alpha virt. eigenvalues -- 3.61542 3.63228 3.64939 3.65634 3.67520 Alpha virt. eigenvalues -- 3.69620 3.70376 3.72027 3.72971 3.74264 Alpha virt. eigenvalues -- 3.75515 3.76195 3.76794 3.77135 3.78683 Alpha virt. eigenvalues -- 3.79287 3.80689 3.81780 3.82575 3.85307 Alpha virt. eigenvalues -- 3.86765 3.87397 3.89398 3.91231 3.92445 Alpha virt. eigenvalues -- 3.93875 3.94586 3.96448 3.97779 3.98710 Alpha virt. eigenvalues -- 3.99778 4.00715 4.02069 4.03949 4.05185 Alpha virt. eigenvalues -- 4.05944 4.08483 4.08874 4.10817 4.11762 Alpha virt. eigenvalues -- 4.13116 4.15111 4.16560 4.17687 4.19774 Alpha virt. eigenvalues -- 4.21441 4.21477 4.22792 4.24845 4.26394 Alpha virt. eigenvalues -- 4.28890 4.30078 4.30525 4.32531 4.32992 Alpha virt. eigenvalues -- 4.34727 4.35879 4.37459 4.38718 4.39846 Alpha virt. eigenvalues -- 4.41016 4.43222 4.44996 4.46376 4.47834 Alpha virt. eigenvalues -- 4.48488 4.49385 4.52358 4.53074 4.55533 Alpha virt. eigenvalues -- 4.57207 4.57576 4.60277 4.60405 4.62489 Alpha virt. eigenvalues -- 4.64062 4.65269 4.65967 4.66457 4.68274 Alpha virt. eigenvalues -- 4.69300 4.70905 4.71332 4.74987 4.76839 Alpha virt. eigenvalues -- 4.78394 4.79629 4.80640 4.83602 4.85100 Alpha virt. eigenvalues -- 4.86860 4.88434 4.90222 4.92482 4.92923 Alpha virt. eigenvalues -- 4.94729 4.96946 4.98796 5.00421 5.01121 Alpha virt. eigenvalues -- 5.02372 5.02809 5.06524 5.07208 5.09013 Alpha virt. eigenvalues -- 5.09721 5.10596 5.12603 5.17276 5.18209 Alpha virt. eigenvalues -- 5.18400 5.19719 5.22616 5.23302 5.26470 Alpha virt. eigenvalues -- 5.26651 5.27030 5.29232 5.29906 5.31406 Alpha virt. eigenvalues -- 5.33022 5.34737 5.38096 5.42594 5.44506 Alpha virt. eigenvalues -- 5.44642 5.47248 5.48684 5.52748 5.54551 Alpha virt. eigenvalues -- 5.57312 5.61379 5.61636 5.65471 5.69291 Alpha virt. eigenvalues -- 5.74183 5.77408 5.79477 5.81822 5.86812 Alpha virt. eigenvalues -- 5.90426 5.93299 5.93745 5.96898 5.99272 Alpha virt. eigenvalues -- 6.00133 6.03753 6.05330 6.07912 6.12247 Alpha virt. eigenvalues -- 6.20091 6.25000 6.28235 6.30933 6.32214 Alpha virt. eigenvalues -- 6.37924 6.45133 6.46661 6.49621 6.51665 Alpha virt. eigenvalues -- 6.52867 6.55968 6.56506 6.58724 6.59578 Alpha virt. eigenvalues -- 6.61890 6.65321 6.67854 6.69819 6.72737 Alpha virt. eigenvalues -- 6.73560 6.74823 6.79766 6.83713 6.85913 Alpha virt. eigenvalues -- 6.87616 6.92156 6.93378 6.95424 6.97313 Alpha virt. eigenvalues -- 6.98445 6.98891 7.00813 7.03108 7.04934 Alpha virt. eigenvalues -- 7.07997 7.09746 7.12921 7.17661 7.19635 Alpha virt. eigenvalues -- 7.23581 7.26570 7.33227 7.39848 7.41140 Alpha virt. eigenvalues -- 7.46699 7.50375 7.59506 7.69302 7.74087 Alpha virt. eigenvalues -- 7.83128 7.84383 8.04171 8.23745 8.35226 Alpha virt. eigenvalues -- 8.41198 14.66035 14.78927 15.38879 15.93653 Alpha virt. eigenvalues -- 17.09149 17.21652 17.30683 18.33019 19.86154 Beta occ. eigenvalues -- -19.32984 -19.32707 -19.32642 -19.29209 -10.35448 Beta occ. eigenvalues -- -10.34276 -10.29849 -10.29056 -10.28336 -1.25181 Beta occ. eigenvalues -- -1.21727 -1.04144 -1.02564 -0.89572 -0.84578 Beta occ. eigenvalues -- -0.78983 -0.72433 -0.66890 -0.64562 -0.61241 Beta occ. eigenvalues -- -0.59317 -0.55842 -0.54288 -0.53857 -0.52793 Beta occ. eigenvalues -- -0.50352 -0.48903 -0.48650 -0.47382 -0.46089 Beta occ. eigenvalues -- -0.44013 -0.43187 -0.42797 -0.40294 -0.38326 Beta occ. eigenvalues -- -0.34691 Beta virt. eigenvalues -- 0.00010 0.02757 0.03433 0.03822 0.04412 Beta virt. eigenvalues -- 0.05236 0.05748 0.05966 0.06506 0.07083 Beta virt. eigenvalues -- 0.07903 0.08038 0.09014 0.09829 0.10667 Beta virt. eigenvalues -- 0.10832 0.11309 0.11808 0.11940 0.12234 Beta virt. eigenvalues -- 0.12805 0.13120 0.14116 0.14289 0.14714 Beta virt. eigenvalues -- 0.15035 0.15370 0.16468 0.16801 0.17246 Beta virt. eigenvalues -- 0.17945 0.18232 0.18549 0.18769 0.19864 Beta virt. eigenvalues -- 0.20325 0.20980 0.21317 0.22120 0.22939 Beta virt. eigenvalues -- 0.23520 0.23784 0.24444 0.25599 0.25750 Beta virt. eigenvalues -- 0.25884 0.26889 0.27080 0.27301 0.27949 Beta virt. eigenvalues -- 0.28231 0.29143 0.29541 0.30009 0.30376 Beta virt. eigenvalues -- 0.30894 0.31434 0.32018 0.32370 0.32886 Beta virt. eigenvalues -- 0.33337 0.33819 0.34195 0.34961 0.35081 Beta virt. eigenvalues -- 0.35682 0.35928 0.36664 0.37359 0.37659 Beta virt. eigenvalues -- 0.38163 0.38630 0.39204 0.39479 0.40209 Beta virt. eigenvalues -- 0.40754 0.41193 0.41254 0.41698 0.42520 Beta virt. eigenvalues -- 0.42825 0.43507 0.44134 0.44215 0.44898 Beta virt. eigenvalues -- 0.45250 0.45766 0.46301 0.47070 0.47361 Beta virt. eigenvalues -- 0.47890 0.48060 0.48632 0.48952 0.49882 Beta virt. eigenvalues -- 0.50354 0.51181 0.51433 0.51900 0.52244 Beta virt. eigenvalues -- 0.52754 0.53195 0.54451 0.54659 0.55532 Beta virt. eigenvalues -- 0.55818 0.56319 0.56840 0.57265 0.57730 Beta virt. eigenvalues -- 0.58367 0.58729 0.59063 0.60362 0.60914 Beta virt. eigenvalues -- 0.61287 0.62374 0.62878 0.64276 0.64572 Beta virt. eigenvalues -- 0.65326 0.65541 0.66912 0.67564 0.68766 Beta virt. eigenvalues -- 0.69130 0.69598 0.71056 0.71696 0.72452 Beta virt. eigenvalues -- 0.72922 0.74225 0.74452 0.75017 0.75404 Beta virt. eigenvalues -- 0.76647 0.77165 0.77859 0.78458 0.79031 Beta virt. eigenvalues -- 0.79573 0.80215 0.81160 0.81278 0.82123 Beta virt. eigenvalues -- 0.82574 0.82991 0.83800 0.84928 0.86015 Beta virt. eigenvalues -- 0.86683 0.86764 0.87875 0.88204 0.88779 Beta virt. eigenvalues -- 0.89925 0.90502 0.91257 0.91412 0.91957 Beta virt. eigenvalues -- 0.92279 0.93342 0.94163 0.94552 0.95171 Beta virt. eigenvalues -- 0.95916 0.96030 0.96971 0.97630 0.97688 Beta virt. eigenvalues -- 0.99039 0.99987 1.00221 1.01196 1.01478 Beta virt. eigenvalues -- 1.02361 1.02868 1.02960 1.03631 1.04107 Beta virt. eigenvalues -- 1.05083 1.05630 1.06867 1.07040 1.07786 Beta virt. eigenvalues -- 1.08093 1.09052 1.09689 1.09928 1.10678 Beta virt. eigenvalues -- 1.11518 1.12599 1.13686 1.14467 1.14697 Beta virt. eigenvalues -- 1.15594 1.16478 1.16882 1.17087 1.17454 Beta virt. eigenvalues -- 1.18971 1.19511 1.19999 1.21154 1.21171 Beta virt. eigenvalues -- 1.21779 1.22000 1.22960 1.23473 1.24217 Beta virt. eigenvalues -- 1.25283 1.25826 1.27930 1.28278 1.29654 Beta virt. eigenvalues -- 1.29897 1.30315 1.30452 1.31908 1.32932 Beta virt. eigenvalues -- 1.33415 1.34707 1.36300 1.36619 1.37280 Beta virt. eigenvalues -- 1.37646 1.38703 1.39877 1.40977 1.41962 Beta virt. eigenvalues -- 1.42150 1.43667 1.43889 1.45173 1.45622 Beta virt. eigenvalues -- 1.46028 1.47005 1.47450 1.47693 1.49176 Beta virt. eigenvalues -- 1.50047 1.50716 1.51158 1.51931 1.52297 Beta virt. eigenvalues -- 1.53490 1.54738 1.54849 1.55191 1.56446 Beta virt. eigenvalues -- 1.56627 1.57654 1.58010 1.58936 1.59554 Beta virt. eigenvalues -- 1.60135 1.60657 1.61473 1.62246 1.63348 Beta virt. eigenvalues -- 1.64478 1.65095 1.65988 1.66934 1.68014 Beta virt. eigenvalues -- 1.68497 1.69182 1.69771 1.70576 1.70999 Beta virt. eigenvalues -- 1.71919 1.72338 1.73438 1.74096 1.74829 Beta virt. eigenvalues -- 1.75378 1.75913 1.78090 1.78665 1.80108 Beta virt. eigenvalues -- 1.80215 1.81209 1.82094 1.82345 1.83678 Beta virt. eigenvalues -- 1.85663 1.85967 1.87437 1.88089 1.89197 Beta virt. eigenvalues -- 1.89915 1.90622 1.91892 1.93082 1.94377 Beta virt. eigenvalues -- 1.95276 1.96276 1.97169 1.98214 1.98777 Beta virt. eigenvalues -- 2.00188 2.01864 2.03068 2.03841 2.05034 Beta virt. eigenvalues -- 2.05893 2.06821 2.08463 2.08690 2.09926 Beta virt. eigenvalues -- 2.10605 2.11495 2.12761 2.14057 2.14670 Beta virt. eigenvalues -- 2.15497 2.15702 2.16626 2.17860 2.18671 Beta virt. eigenvalues -- 2.20584 2.20889 2.22608 2.24242 2.25298 Beta virt. eigenvalues -- 2.26520 2.27836 2.28333 2.30009 2.30800 Beta virt. eigenvalues -- 2.32103 2.32763 2.34041 2.34552 2.36528 Beta virt. eigenvalues -- 2.37053 2.39028 2.39585 2.41202 2.43432 Beta virt. eigenvalues -- 2.44242 2.45136 2.47234 2.50428 2.51017 Beta virt. eigenvalues -- 2.52240 2.53248 2.53821 2.55173 2.56379 Beta virt. eigenvalues -- 2.58620 2.60901 2.61624 2.64688 2.66407 Beta virt. eigenvalues -- 2.66863 2.68263 2.69466 2.69867 2.71835 Beta virt. eigenvalues -- 2.73775 2.74573 2.78290 2.79380 2.79929 Beta virt. eigenvalues -- 2.81062 2.83564 2.85408 2.86767 2.89708 Beta virt. eigenvalues -- 2.91632 2.92949 2.95994 2.96705 2.99279 Beta virt. eigenvalues -- 3.00292 3.01432 3.05353 3.07580 3.08347 Beta virt. eigenvalues -- 3.10745 3.12940 3.15268 3.16672 3.18171 Beta virt. eigenvalues -- 3.20605 3.21296 3.22395 3.23848 3.26317 Beta virt. eigenvalues -- 3.27912 3.28174 3.30234 3.32304 3.33512 Beta virt. eigenvalues -- 3.34582 3.37413 3.38389 3.38923 3.40886 Beta virt. eigenvalues -- 3.41815 3.42667 3.44151 3.45021 3.45891 Beta virt. eigenvalues -- 3.47504 3.48290 3.48481 3.50968 3.52281 Beta virt. eigenvalues -- 3.54055 3.54703 3.55908 3.57181 3.58710 Beta virt. eigenvalues -- 3.61352 3.62183 3.63662 3.65409 3.66004 Beta virt. eigenvalues -- 3.67766 3.69869 3.70840 3.72285 3.73457 Beta virt. eigenvalues -- 3.74436 3.75969 3.76574 3.77007 3.77367 Beta virt. eigenvalues -- 3.79250 3.79907 3.81036 3.82820 3.83203 Beta virt. eigenvalues -- 3.85677 3.87331 3.88007 3.89764 3.91765 Beta virt. eigenvalues -- 3.92755 3.94392 3.95114 3.96740 3.98240 Beta virt. eigenvalues -- 3.98919 4.00064 4.00968 4.02247 4.04307 Beta virt. eigenvalues -- 4.05294 4.06076 4.08717 4.09282 4.11056 Beta virt. eigenvalues -- 4.12083 4.13598 4.15553 4.16864 4.18031 Beta virt. eigenvalues -- 4.20117 4.21684 4.22126 4.23260 4.25496 Beta virt. eigenvalues -- 4.26870 4.29063 4.30467 4.30696 4.32867 Beta virt. eigenvalues -- 4.33496 4.35072 4.36241 4.37746 4.38980 Beta virt. eigenvalues -- 4.40202 4.41152 4.43475 4.45534 4.46555 Beta virt. eigenvalues -- 4.48080 4.48961 4.49652 4.52698 4.53392 Beta virt. eigenvalues -- 4.55694 4.57638 4.57914 4.60369 4.60542 Beta virt. eigenvalues -- 4.62760 4.64305 4.65562 4.66449 4.66669 Beta virt. eigenvalues -- 4.68425 4.69520 4.71085 4.71575 4.75372 Beta virt. eigenvalues -- 4.77123 4.78541 4.79803 4.80882 4.83986 Beta virt. eigenvalues -- 4.85486 4.87163 4.88570 4.90410 4.92594 Beta virt. eigenvalues -- 4.93199 4.94903 4.97070 4.99012 5.00650 Beta virt. eigenvalues -- 5.01223 5.02571 5.03006 5.06662 5.07389 Beta virt. eigenvalues -- 5.09274 5.09886 5.10783 5.12835 5.17398 Beta virt. eigenvalues -- 5.18465 5.18510 5.20114 5.22806 5.23446 Beta virt. eigenvalues -- 5.26761 5.26963 5.27234 5.29428 5.30147 Beta virt. eigenvalues -- 5.31607 5.33175 5.34882 5.38206 5.42753 Beta virt. eigenvalues -- 5.44576 5.44775 5.47397 5.48996 5.53005 Beta virt. eigenvalues -- 5.54670 5.57758 5.61504 5.61895 5.65623 Beta virt. eigenvalues -- 5.69589 5.74360 5.77564 5.79674 5.82009 Beta virt. eigenvalues -- 5.86924 5.90612 5.93470 5.93917 5.97024 Beta virt. eigenvalues -- 5.99589 6.00201 6.03851 6.05629 6.08148 Beta virt. eigenvalues -- 6.12579 6.20202 6.25200 6.28346 6.31352 Beta virt. eigenvalues -- 6.32446 6.38548 6.45236 6.46738 6.49871 Beta virt. eigenvalues -- 6.52029 6.52989 6.56409 6.56678 6.58815 Beta virt. eigenvalues -- 6.59961 6.62302 6.65546 6.68042 6.70046 Beta virt. eigenvalues -- 6.72938 6.74022 6.75097 6.79932 6.84207 Beta virt. eigenvalues -- 6.86594 6.87770 6.92705 6.94090 6.95647 Beta virt. eigenvalues -- 6.97551 6.98860 6.99343 7.01123 7.03530 Beta virt. eigenvalues -- 7.05584 7.08537 7.10001 7.13427 7.18119 Beta virt. eigenvalues -- 7.20055 7.24352 7.26686 7.33514 7.40248 Beta virt. eigenvalues -- 7.41874 7.47111 7.50963 7.60021 7.69549 Beta virt. eigenvalues -- 7.74211 7.83303 7.84770 8.05023 8.23819 Beta virt. eigenvalues -- 8.35763 8.41421 14.66681 14.79077 15.39248 Beta virt. eigenvalues -- 15.93863 17.10084 17.21688 17.30862 18.33073 Beta virt. eigenvalues -- 19.86467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.207736 0.409278 0.323555 0.475003 -0.229459 0.002288 2 H 0.409278 0.391357 -0.014932 -0.003105 -0.057931 0.001685 3 H 0.323555 -0.014932 0.412484 -0.010796 0.028220 0.000048 4 H 0.475003 -0.003105 -0.010796 0.394368 -0.076314 -0.000124 5 C -0.229459 -0.057931 0.028220 -0.076314 6.991203 0.009168 6 H 0.002288 0.001685 0.000048 -0.000124 0.009168 0.667597 7 C -0.200143 0.003321 -0.063391 -0.040154 -0.398476 0.009500 8 H 0.003670 0.001843 -0.000219 -0.002093 -0.123816 0.026123 9 C -0.046281 -0.006377 0.003862 0.002516 0.036760 -0.017326 10 H -0.009615 0.000045 -0.003378 0.000323 0.010029 -0.001189 11 H 0.000310 -0.005058 0.008253 -0.000872 -0.085440 -0.001561 12 C 0.023673 0.001104 0.003593 -0.000775 -0.077084 -0.001245 13 H -0.012629 0.000360 -0.001684 -0.002153 -0.003269 0.000219 14 H 0.002406 0.000027 0.000135 0.000025 0.009249 -0.000090 15 H 0.002322 0.000039 0.001084 -0.000197 0.003249 -0.000303 16 O 0.060843 0.003028 -0.004335 0.009429 -0.642319 -0.003011 17 O -0.015227 -0.000495 0.003165 -0.003989 -0.083443 0.001940 18 H -0.007051 -0.004880 0.002136 -0.001086 -0.007935 -0.007798 19 O 0.058133 -0.010029 0.034483 0.005734 -0.002398 0.029689 20 O -0.021687 -0.006376 -0.003528 -0.001545 0.005902 0.164878 7 8 9 10 11 12 1 C -0.200143 0.003670 -0.046281 -0.009615 0.000310 0.023673 2 H 0.003321 0.001843 -0.006377 0.000045 -0.005058 0.001104 3 H -0.063391 -0.000219 0.003862 -0.003378 0.008253 0.003593 4 H -0.040154 -0.002093 0.002516 0.000323 -0.000872 -0.000775 5 C -0.398476 -0.123816 0.036760 0.010029 -0.085440 -0.077084 6 H 0.009500 0.026123 -0.017326 -0.001189 -0.001561 -0.001245 7 C 5.869366 0.477200 -0.278495 -0.105304 -0.041269 0.048948 8 H 0.477200 0.685062 -0.254899 -0.039508 0.001435 0.011377 9 C -0.278495 -0.254899 6.067980 0.538626 0.427122 -0.022344 10 H -0.105304 -0.039508 0.538626 0.521425 -0.065186 -0.072886 11 H -0.041269 0.001435 0.427122 -0.065186 0.555854 -0.001374 12 C 0.048948 0.011377 -0.022344 -0.072886 -0.001374 5.874722 13 H 0.028769 0.004950 0.018300 0.010344 -0.019341 0.304525 14 H -0.014276 0.000092 -0.036036 -0.007800 -0.002241 0.445481 15 H -0.024587 -0.008676 0.016459 -0.015759 0.009909 0.403855 16 O 0.132246 0.036425 -0.010173 -0.001045 0.005653 0.020983 17 O 0.010987 -0.016379 0.015499 0.002631 -0.000763 -0.001926 18 H -0.010705 -0.036122 0.013810 0.000355 0.001248 0.000228 19 O -0.202257 -0.061165 0.043326 -0.012016 0.039807 0.000311 20 O -0.094665 -0.020836 0.021571 0.001860 -0.004253 0.000226 13 14 15 16 17 18 1 C -0.012629 0.002406 0.002322 0.060843 -0.015227 -0.007051 2 H 0.000360 0.000027 0.000039 0.003028 -0.000495 -0.004880 3 H -0.001684 0.000135 0.001084 -0.004335 0.003165 0.002136 4 H -0.002153 0.000025 -0.000197 0.009429 -0.003989 -0.001086 5 C -0.003269 0.009249 0.003249 -0.642319 -0.083443 -0.007935 6 H 0.000219 -0.000090 -0.000303 -0.003011 0.001940 -0.007798 7 C 0.028769 -0.014276 -0.024587 0.132246 0.010987 -0.010705 8 H 0.004950 0.000092 -0.008676 0.036425 -0.016379 -0.036122 9 C 0.018300 -0.036036 0.016459 -0.010173 0.015499 0.013810 10 H 0.010344 -0.007800 -0.015759 -0.001045 0.002631 0.000355 11 H -0.019341 -0.002241 0.009909 0.005653 -0.000763 0.001248 12 C 0.304525 0.445481 0.403855 0.020983 -0.001926 0.000228 13 H 0.374578 -0.023984 -0.001238 0.009231 -0.000869 -0.000241 14 H -0.023984 0.403694 0.000418 -0.000110 0.000086 0.000122 15 H -0.001238 0.000418 0.374014 -0.000561 -0.000674 0.000253 16 O 0.009231 -0.000110 -0.000561 9.172588 -0.218506 0.064031 17 O -0.000869 0.000086 -0.000674 -0.218506 8.558160 0.162779 18 H -0.000241 0.000122 0.000253 0.064031 0.162779 0.539651 19 O -0.003217 0.001018 0.003297 0.007201 -0.006375 -0.005137 20 O 0.000045 0.000097 -0.000006 -0.008181 0.000353 0.009852 19 20 1 C 0.058133 -0.021687 2 H -0.010029 -0.006376 3 H 0.034483 -0.003528 4 H 0.005734 -0.001545 5 C -0.002398 0.005902 6 H 0.029689 0.164878 7 C -0.202257 -0.094665 8 H -0.061165 -0.020836 9 C 0.043326 0.021571 10 H -0.012016 0.001860 11 H 0.039807 -0.004253 12 C 0.000311 0.000226 13 H -0.003217 0.000045 14 H 0.001018 0.000097 15 H 0.003297 -0.000006 16 O 0.007201 -0.008181 17 O -0.006375 0.000353 18 H -0.005137 0.009852 19 O 8.816190 -0.200437 20 O -0.200437 8.402864 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001097 0.023642 0.003252 0.004255 -0.095395 -0.000453 2 H 0.023642 0.046561 0.002014 -0.008687 -0.023961 -0.000214 3 H 0.003252 0.002014 -0.006346 0.000798 -0.006074 -0.000057 4 H 0.004255 -0.008687 0.000798 0.016091 0.004643 0.000042 5 C -0.095395 -0.023961 -0.006074 0.004643 0.939297 0.001503 6 H -0.000453 -0.000214 -0.000057 0.000042 0.001503 -0.000018 7 C 0.004269 -0.006433 0.000669 0.003904 -0.011745 -0.000025 8 H -0.000543 -0.000533 -0.000833 0.000712 -0.038252 0.000629 9 C -0.003033 0.000793 0.001775 -0.000623 0.044401 -0.000112 10 H 0.000308 0.000003 0.000296 0.000012 -0.000984 -0.000017 11 H 0.001670 -0.000510 -0.000526 0.000372 -0.018622 0.000093 12 C 0.001215 0.000428 -0.000141 -0.000114 -0.004557 -0.000048 13 H 0.000739 0.000104 0.000056 -0.000034 0.001201 0.000005 14 H -0.001352 0.000075 -0.000086 -0.000147 0.007608 -0.000024 15 H -0.000434 -0.000010 -0.000003 -0.000012 0.001046 -0.000005 16 O 0.010437 0.002129 0.000977 -0.002568 -0.003714 0.000302 17 O 0.010666 0.002982 0.000620 -0.001125 -0.031586 -0.000284 18 H 0.000145 0.000197 -0.000178 -0.000371 0.002710 -0.000139 19 O 0.005553 0.000526 0.000349 -0.000181 -0.009295 0.001156 20 O 0.000873 0.001058 0.000149 -0.000088 -0.005793 -0.001552 7 8 9 10 11 12 1 C 0.004269 -0.000543 -0.003033 0.000308 0.001670 0.001215 2 H -0.006433 -0.000533 0.000793 0.000003 -0.000510 0.000428 3 H 0.000669 -0.000833 0.001775 0.000296 -0.000526 -0.000141 4 H 0.003904 0.000712 -0.000623 0.000012 0.000372 -0.000114 5 C -0.011745 -0.038252 0.044401 -0.000984 -0.018622 -0.004557 6 H -0.000025 0.000629 -0.000112 -0.000017 0.000093 -0.000048 7 C 0.019958 0.041979 -0.063663 -0.003678 0.016654 -0.000068 8 H 0.041979 0.003580 -0.014113 -0.001211 -0.000215 0.001139 9 C -0.063663 -0.014113 0.071120 0.004997 -0.004734 0.001010 10 H -0.003678 -0.001211 0.004997 0.001584 -0.001580 0.000570 11 H 0.016654 -0.000215 -0.004734 -0.001580 0.001590 0.002227 12 C -0.000068 0.001139 0.001010 0.000570 0.002227 0.007844 13 H 0.002136 0.000779 -0.002779 0.000004 -0.000205 0.000041 14 H -0.007215 -0.001145 0.003619 0.001348 -0.001690 -0.003600 15 H 0.001228 0.001148 -0.000665 0.000230 0.000491 0.001332 16 O -0.003399 0.008637 -0.005394 -0.000254 0.000282 -0.000494 17 O -0.023616 -0.013073 0.006743 0.000250 -0.000239 0.000687 18 H 0.000559 -0.000553 0.000942 0.000114 -0.000062 0.000094 19 O -0.013747 -0.000070 -0.002500 -0.000022 -0.000848 0.000475 20 O -0.000898 -0.001963 0.001256 -0.000149 -0.000199 0.000089 13 14 15 16 17 18 1 C 0.000739 -0.001352 -0.000434 0.010437 0.010666 0.000145 2 H 0.000104 0.000075 -0.000010 0.002129 0.002982 0.000197 3 H 0.000056 -0.000086 -0.000003 0.000977 0.000620 -0.000178 4 H -0.000034 -0.000147 -0.000012 -0.002568 -0.001125 -0.000371 5 C 0.001201 0.007608 0.001046 -0.003714 -0.031586 0.002710 6 H 0.000005 -0.000024 -0.000005 0.000302 -0.000284 -0.000139 7 C 0.002136 -0.007215 0.001228 -0.003399 -0.023616 0.000559 8 H 0.000779 -0.001145 0.001148 0.008637 -0.013073 -0.000553 9 C -0.002779 0.003619 -0.000665 -0.005394 0.006743 0.000942 10 H 0.000004 0.001348 0.000230 -0.000254 0.000250 0.000114 11 H -0.000205 -0.001690 0.000491 0.000282 -0.000239 -0.000062 12 C 0.000041 -0.003600 0.001332 -0.000494 0.000687 0.000094 13 H 0.001200 -0.000910 0.000845 -0.001194 -0.000128 -0.000041 14 H -0.000910 0.007698 -0.001869 -0.000175 0.000320 0.000076 15 H 0.000845 -0.001869 -0.002157 0.000069 0.000241 -0.000022 16 O -0.001194 -0.000175 0.000069 0.132509 -0.094350 -0.011342 17 O -0.000128 0.000320 0.000241 -0.094350 0.307325 0.015620 18 H -0.000041 0.000076 -0.000022 -0.011342 0.015620 -0.010546 19 O 0.000130 0.000017 -0.000068 0.000361 0.002888 -0.000877 20 O 0.000019 0.000051 0.000046 -0.001685 0.001389 0.000169 19 20 1 C 0.005553 0.000873 2 H 0.000526 0.001058 3 H 0.000349 0.000149 4 H -0.000181 -0.000088 5 C -0.009295 -0.005793 6 H 0.001156 -0.001552 7 C -0.013747 -0.000898 8 H -0.000070 -0.001963 9 C -0.002500 0.001256 10 H -0.000022 -0.000149 11 H -0.000848 -0.000199 12 C 0.000475 0.000089 13 H 0.000130 0.000019 14 H 0.000017 0.000051 15 H -0.000068 0.000046 16 O 0.000361 -0.001685 17 O 0.002888 0.001389 18 H -0.000877 0.000169 19 O 0.040546 -0.000329 20 O -0.000329 0.006936 Mulliken charges and spin densities: 1 2 1 C -1.027125 -0.035280 2 H 0.297094 0.040164 3 H 0.281246 -0.003287 4 H 0.255805 0.016877 5 C 0.694106 0.752433 6 H 0.119512 0.000783 7 C 0.893384 -0.043130 8 H 0.315536 -0.013899 9 C -0.533899 0.039040 10 H 0.248048 0.001821 11 H 0.177766 -0.006051 12 C -0.961391 0.008128 13 H 0.317305 0.001970 14 H 0.221686 0.002598 15 H 0.237102 0.001432 16 O -0.633417 0.031135 17 O -0.406954 0.185330 18 H 0.286489 -0.003506 19 O -0.536160 0.024064 20 O -0.246133 -0.000621 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.192980 0.018474 5 C 0.694106 0.752433 7 C 1.208920 -0.057029 9 C -0.108084 0.034810 12 C -0.185298 0.014127 16 O -0.633417 0.031135 17 O -0.120465 0.181825 19 O -0.536160 0.024064 20 O -0.126621 0.000162 APT charges: 1 1 C 0.011258 2 H -0.002276 3 H 0.017284 4 H 0.012830 5 C 0.114863 6 H 0.243534 7 C 0.394762 8 H -0.025597 9 C 0.072473 10 H -0.029602 11 H -0.016044 12 C 0.056843 13 H -0.001500 14 H -0.019171 15 H -0.009038 16 O 0.124945 17 O -0.545776 18 H 0.231026 19 O -0.288619 20 O -0.342195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039096 5 C 0.114863 7 C 0.369165 9 C 0.026827 12 C 0.027134 16 O 0.124945 17 O -0.314750 19 O -0.288619 20 O -0.098661 Electronic spatial extent (au): = 1296.5100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3729 Y= 1.9006 Z= 0.2672 Tot= 2.3597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5305 YY= -57.7108 ZZ= -53.8166 XY= 5.0828 XZ= 0.3988 YZ= -7.1504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1554 YY= -3.0248 ZZ= 0.8694 XY= 5.0828 XZ= 0.3988 YZ= -7.1504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2084 YYY= 15.2814 ZZZ= -0.7179 XYY= 6.8914 XXY= 13.8931 XXZ= -1.6795 XZZ= 3.1165 YZZ= 5.1038 YYZ= -6.9128 XYZ= -9.7587 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.2700 YYYY= -470.6984 ZZZZ= -334.4941 XXXY= 18.3550 XXXZ= -12.0190 YYYX= 29.8197 YYYZ= -25.3050 ZZZX= -3.6146 ZZZY= -2.7159 XXYY= -214.9371 XXZZ= -193.6043 YYZZ= -130.7905 XXYZ= -16.6616 YYXZ= -11.8227 ZZXY= 8.2751 N-N= 5.094230140703D+02 E-N=-2.186037709887D+03 KE= 4.950360629538D+02 Exact polarizability: 97.304 0.462 79.523 -6.287 0.007 82.382 Approx polarizability: 98.022 0.682 86.236 -9.188 1.197 89.621 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01115 -12.53657 -4.47336 -4.18175 2 H(1) 0.02400 107.28103 38.28054 35.78510 3 H(1) 0.00198 8.83471 3.15244 2.94694 4 H(1) 0.00800 35.75532 12.75839 11.92669 5 C(13) 0.03913 43.98463 15.69481 14.67169 6 H(1) -0.00002 -0.09472 -0.03380 -0.03160 7 C(13) -0.02292 -25.76671 -9.19420 -8.59485 8 H(1) 0.00040 1.79310 0.63982 0.59811 9 C(13) 0.02115 23.77734 8.48435 7.93127 10 H(1) 0.00142 6.36155 2.26996 2.12199 11 H(1) -0.00047 -2.10369 -0.75065 -0.70171 12 C(13) 0.00599 6.72874 2.40098 2.24447 13 H(1) 0.00020 0.89697 0.32006 0.29920 14 H(1) 0.00000 -0.00173 -0.00062 -0.00058 15 H(1) 0.00002 0.07217 0.02575 0.02407 16 O(17) 0.20007 -121.28261 -43.27665 -40.45552 17 O(17) 0.10744 -65.13090 -23.24033 -21.72533 18 H(1) -0.00163 -7.29640 -2.60354 -2.43382 19 O(17) 0.03134 -19.00021 -6.77975 -6.33779 20 O(17) 0.00472 -2.85959 -1.02037 -0.95386 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009662 -0.009465 0.019126 2 Atom -0.002111 -0.007740 0.009852 3 Atom -0.004767 -0.006747 0.011513 4 Atom -0.007665 -0.001310 0.008974 5 Atom 0.465395 -0.005710 -0.459685 6 Atom -0.001551 0.003794 -0.002243 7 Atom -0.008536 0.018208 -0.009672 8 Atom -0.005372 0.000528 0.004844 9 Atom 0.030679 -0.010092 -0.020587 10 Atom 0.000926 0.001846 -0.002772 11 Atom 0.003666 -0.001479 -0.002187 12 Atom 0.007269 -0.004815 -0.002453 13 Atom 0.011602 -0.004451 -0.007151 14 Atom 0.004038 -0.001877 -0.002161 15 Atom 0.002612 -0.003403 0.000791 16 Atom -0.389994 -0.256264 0.646258 17 Atom 0.577151 -0.438640 -0.138511 18 Atom 0.004642 0.001488 -0.006130 19 Atom -0.058903 0.129826 -0.070923 20 Atom -0.002568 0.009707 -0.007140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008119 0.010499 0.007648 2 Atom 0.003203 0.005724 0.002471 3 Atom -0.000928 -0.007962 0.004727 4 Atom -0.001621 0.001554 -0.011886 5 Atom 0.673259 0.142090 0.093442 6 Atom 0.002151 -0.001594 -0.002165 7 Atom -0.009427 -0.000418 -0.001013 8 Atom -0.003454 0.003617 -0.012586 9 Atom -0.021376 -0.004955 0.001517 10 Atom -0.003899 0.001252 -0.003179 11 Atom -0.006681 -0.003420 0.002209 12 Atom -0.003096 0.007042 -0.003410 13 Atom 0.003852 0.003929 -0.000070 14 Atom -0.000430 0.001183 -0.000239 15 Atom -0.000444 0.004703 0.000040 16 Atom -0.202385 0.382880 -0.016035 17 Atom 0.102454 -0.567604 0.008593 18 Atom 0.021539 -0.007470 0.024096 19 Atom 0.000806 0.002749 0.017328 20 Atom 0.000656 -0.003091 -0.001280 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 -2.395 -0.854 -0.799 0.7504 -0.6564 -0.0773 1 C(13) Bbb -0.0075 -1.008 -0.360 -0.336 0.5703 0.7021 -0.4263 Bcc 0.0254 3.403 1.214 1.135 0.3341 0.2758 0.9013 Baa -0.0092 -4.903 -1.750 -1.636 -0.4172 0.9088 0.0075 2 H(1) Bbb -0.0036 -1.899 -0.678 -0.633 0.8228 0.3812 -0.4214 Bcc 0.0127 6.803 2.427 2.269 0.3859 0.1697 0.9068 Baa -0.0088 -4.692 -1.674 -1.565 0.6537 -0.6392 0.4051 3 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 0.6646 0.7409 0.0968 Bcc 0.0158 8.406 2.999 2.804 -0.3620 0.2059 0.9091 Baa -0.0093 -4.958 -1.769 -1.654 0.3281 0.8043 0.4954 4 H(1) Bbb -0.0077 -4.100 -1.463 -1.368 0.9405 -0.2289 -0.2511 Bcc 0.0170 9.059 3.232 3.022 0.0885 -0.5483 0.8316 Baa -0.4879 -65.475 -23.363 -21.840 -0.5203 0.6108 0.5969 5 C(13) Bbb -0.4755 -63.806 -22.768 -21.283 0.2703 -0.5452 0.7935 Bcc 0.9634 129.281 46.131 43.124 0.8101 0.5742 0.1186 Baa -0.0036 -1.896 -0.676 -0.632 0.5719 0.0733 0.8170 6 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.7441 -0.4656 -0.4791 Bcc 0.0054 2.894 1.033 0.965 0.3453 0.8819 -0.3208 Baa -0.0118 -1.579 -0.563 -0.527 0.8999 0.2939 0.3223 7 C(13) Bbb -0.0095 -1.269 -0.453 -0.423 -0.3151 -0.0727 0.9463 Bcc 0.0212 2.847 1.016 0.950 -0.3016 0.9531 -0.0272 Baa -0.0101 -5.394 -1.925 -1.799 0.0818 0.7722 0.6301 8 H(1) Bbb -0.0065 -3.458 -1.234 -1.154 0.9717 0.0788 -0.2227 Bcc 0.0166 8.852 3.158 2.953 0.2217 -0.6305 0.7439 Baa -0.0212 -2.842 -1.014 -0.948 0.1826 0.2209 0.9580 9 C(13) Bbb -0.0191 -2.561 -0.914 -0.854 0.3564 0.8933 -0.2739 Bcc 0.0403 5.404 1.928 1.802 0.9163 -0.3915 -0.0844 Baa -0.0045 -2.411 -0.860 -0.804 0.1884 0.5288 0.8275 10 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.7827 0.4280 -0.4518 Bcc 0.0064 3.440 1.227 1.147 -0.5931 0.7329 -0.3333 Baa -0.0061 -3.239 -1.156 -1.080 0.5752 0.8169 0.0418 11 H(1) Bbb -0.0036 -1.911 -0.682 -0.637 0.2433 -0.2197 0.9448 Bcc 0.0097 5.150 1.838 1.718 0.7810 -0.5333 -0.3251 Baa -0.0076 -1.017 -0.363 -0.339 -0.2041 0.6620 0.7212 12 C(13) Bbb -0.0045 -0.605 -0.216 -0.202 0.4907 0.7067 -0.5097 Bcc 0.0121 1.621 0.578 0.541 0.8471 -0.2499 0.4691 Baa -0.0082 -4.358 -1.555 -1.454 -0.2372 0.2636 0.9350 13 H(1) Bbb -0.0050 -2.683 -0.957 -0.895 -0.1467 0.9418 -0.3026 Bcc 0.0132 7.041 2.512 2.349 0.9603 0.2089 0.1847 Baa -0.0024 -1.295 -0.462 -0.432 -0.1535 0.2915 0.9442 14 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.1244 0.9536 -0.2742 Bcc 0.0043 2.290 0.817 0.764 0.9803 -0.0754 0.1826 Baa -0.0036 -1.922 -0.686 -0.641 0.3514 0.8540 -0.3838 15 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 -0.5302 0.5194 0.6702 Bcc 0.0065 3.469 1.238 1.157 0.7716 -0.0320 0.6353 Baa -0.6150 44.503 15.880 14.845 0.8478 0.4670 -0.2514 16 O(17) Bbb -0.1635 11.829 4.221 3.946 -0.4210 0.8808 0.2165 Bcc 0.7785 -56.332 -20.101 -18.790 0.3226 -0.0777 0.9434 Baa -0.5049 36.536 13.037 12.187 -0.3893 0.6820 -0.6191 17 O(17) Bbb -0.3909 28.283 10.092 9.434 0.2875 0.7285 0.6218 Bcc 0.8958 -64.819 -23.129 -21.621 0.8751 0.0641 -0.4797 Baa -0.0366 -19.546 -6.975 -6.520 -0.4484 0.6447 -0.6191 18 H(1) Bbb 0.0072 3.820 1.363 1.274 0.7190 -0.1512 -0.6783 Bcc 0.0295 15.726 5.611 5.246 0.5309 0.7493 0.3957 Baa -0.0729 5.276 1.883 1.760 -0.1872 -0.0829 0.9788 19 O(17) Bbb -0.0584 4.226 1.508 1.410 0.9823 -0.0213 0.1861 Bcc 0.1313 -9.502 -3.391 -3.170 0.0055 0.9963 0.0854 Baa -0.0087 0.632 0.226 0.211 0.4435 0.0463 0.8951 20 O(17) Bbb -0.0011 0.082 0.029 0.027 0.8932 -0.1056 -0.4371 Bcc 0.0099 -0.714 -0.255 -0.238 0.0743 0.9933 -0.0882 --------------------------------------------------------------------------------- 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 --- -261.0888 -29.3121 -22.3461 -0.0015 -0.0014 -0.0011 Low frequencies --- 2.3259 44.6807 77.1707 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 165.7782612 100.1229611 32.7454030 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 -- -261.0238 42.3990 76.8574 Red. masses -- 11.3293 3.0077 1.1681 Frc consts -- 0.4548 0.0032 0.0041 IR Inten -- 120.5886 4.9321 1.2935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 -0.05 0.19 0.13 0.06 0.00 0.04 0.01 2 1 -0.01 -0.34 0.08 0.35 -0.02 -0.10 -0.32 0.54 0.06 3 1 -0.04 -0.06 -0.01 0.34 0.36 0.12 -0.28 -0.44 -0.04 4 1 -0.28 -0.17 -0.11 0.01 0.15 0.14 0.55 0.07 0.00 5 6 -0.07 0.06 0.00 0.03 0.02 0.05 0.00 0.00 0.01 6 1 0.07 0.12 0.08 -0.01 0.02 0.10 0.04 -0.01 0.06 7 6 0.02 -0.03 -0.02 0.00 0.00 0.03 0.01 0.00 0.00 8 1 -0.03 -0.01 -0.03 0.02 0.00 0.04 0.02 0.00 0.00 9 6 0.01 0.03 -0.01 -0.01 -0.05 0.00 0.01 0.00 -0.02 10 1 0.01 0.04 0.00 -0.01 0.01 0.12 0.01 -0.01 -0.03 11 1 0.02 0.02 -0.01 -0.06 -0.21 0.01 0.00 0.02 -0.02 12 6 0.00 0.04 -0.01 0.04 0.00 -0.21 0.01 -0.01 0.00 13 1 0.01 0.05 -0.01 0.08 -0.07 -0.36 0.01 0.00 0.02 14 1 0.00 0.04 0.00 0.04 -0.07 -0.19 0.01 -0.01 -0.02 15 1 -0.02 0.04 -0.01 0.05 0.20 -0.23 0.03 -0.03 0.00 16 8 0.59 0.00 0.01 -0.04 -0.03 0.05 0.01 0.00 0.02 17 8 -0.53 0.01 0.14 -0.14 -0.08 -0.10 -0.05 -0.01 -0.06 18 1 -0.07 -0.11 0.05 0.07 -0.18 -0.08 0.03 -0.05 -0.05 19 8 0.03 0.04 -0.06 -0.03 0.01 0.04 0.01 0.00 0.01 20 8 0.03 -0.01 -0.02 -0.03 0.00 0.09 0.01 -0.02 0.04 4 5 6 A A A Frequencies -- 86.9348 116.4753 170.1908 Red. masses -- 2.3415 4.4212 2.0152 Frc consts -- 0.0104 0.0353 0.0344 IR Inten -- 5.9408 2.0218 25.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.04 0.12 0.15 -0.05 -0.05 -0.03 -0.04 2 1 -0.08 0.14 0.04 0.20 0.15 -0.22 -0.09 -0.03 0.07 3 1 -0.07 -0.23 0.05 0.20 0.25 0.00 -0.09 -0.09 -0.06 4 1 0.24 -0.03 0.02 0.10 0.18 0.08 -0.04 -0.05 -0.11 5 6 0.00 -0.04 0.03 -0.03 -0.03 -0.06 0.05 0.06 -0.03 6 1 -0.11 -0.03 -0.19 0.27 -0.18 0.27 0.10 -0.08 -0.01 7 6 -0.03 -0.05 0.04 -0.06 -0.07 -0.09 0.01 0.03 -0.04 8 1 -0.08 -0.06 0.03 -0.11 -0.12 -0.10 -0.04 0.00 -0.05 9 6 -0.01 -0.03 0.12 -0.05 0.00 -0.01 0.02 -0.03 0.08 10 1 0.02 0.10 0.32 -0.02 0.03 0.02 -0.06 0.01 0.21 11 1 0.01 -0.25 0.15 0.04 0.02 0.01 0.11 -0.15 0.11 12 6 -0.08 0.13 -0.14 -0.19 0.07 0.06 0.01 -0.01 0.03 13 1 -0.03 -0.02 -0.42 -0.19 0.04 0.01 0.31 -0.10 -0.29 14 1 -0.06 0.10 0.02 -0.16 0.14 0.19 0.03 -0.19 0.42 15 1 -0.19 0.43 -0.20 -0.33 0.08 0.03 -0.32 0.29 -0.07 16 8 0.05 0.00 0.03 0.10 0.03 -0.01 -0.01 -0.01 -0.03 17 8 0.07 0.04 0.07 0.08 0.12 0.04 0.02 -0.11 0.02 18 1 -0.10 0.16 0.01 -0.02 0.15 0.06 0.25 -0.28 0.13 19 8 0.00 -0.04 -0.01 -0.04 -0.06 -0.15 -0.04 0.08 -0.12 20 8 -0.02 0.00 -0.15 0.01 -0.22 0.20 -0.01 0.06 0.10 7 8 9 A A A Frequencies -- 177.1360 204.4201 222.4595 Red. masses -- 2.4535 2.4789 1.9078 Frc consts -- 0.0454 0.0610 0.0556 IR Inten -- 37.4871 45.0452 44.4469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.05 0.07 -0.01 -0.01 -0.04 -0.08 0.07 2 1 -0.11 -0.10 0.13 0.08 0.06 -0.10 -0.04 -0.16 0.17 3 1 -0.12 0.09 -0.02 0.09 -0.09 0.09 -0.05 -0.05 0.02 4 1 -0.27 0.00 0.03 0.20 -0.01 -0.04 -0.14 -0.10 0.01 5 6 0.00 0.05 0.04 -0.08 0.01 0.00 0.07 0.01 0.07 6 1 0.18 0.12 0.21 0.07 -0.54 -0.39 0.04 -0.46 -0.33 7 6 -0.02 0.03 0.02 -0.02 0.04 0.02 0.01 -0.04 0.03 8 1 -0.06 -0.02 0.01 -0.06 0.00 0.02 -0.02 -0.14 0.03 9 6 -0.01 -0.04 0.07 -0.02 0.00 0.03 0.01 -0.02 0.03 10 1 -0.09 -0.03 0.13 -0.08 -0.02 0.04 0.06 0.00 0.05 11 1 -0.01 -0.13 0.08 -0.04 -0.05 0.03 -0.01 -0.03 0.03 12 6 0.10 -0.08 -0.02 0.11 -0.07 -0.02 -0.04 0.03 -0.02 13 1 0.30 -0.11 -0.18 0.18 -0.05 -0.02 -0.32 0.05 0.15 14 1 0.10 -0.26 0.11 0.09 -0.18 -0.09 -0.05 0.22 -0.31 15 1 0.02 0.10 -0.06 0.19 -0.04 -0.01 0.21 -0.12 0.04 16 8 -0.03 0.08 0.05 -0.10 0.01 -0.10 0.00 0.03 0.06 17 8 -0.02 0.08 -0.09 -0.08 0.12 0.15 0.00 0.06 -0.12 18 1 -0.35 0.38 -0.33 0.13 -0.17 0.43 0.33 -0.21 0.07 19 8 0.05 0.02 -0.06 0.05 0.03 -0.04 -0.02 0.02 -0.11 20 8 0.07 -0.16 -0.02 0.04 -0.06 -0.01 0.00 0.01 0.04 10 11 12 A A A Frequencies -- 230.7956 259.7063 304.1531 Red. masses -- 1.7607 2.3074 3.3883 Frc consts -- 0.0553 0.0917 0.1847 IR Inten -- 21.2373 6.4879 4.8237 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.08 0.12 -0.09 0.10 -0.10 0.02 2 1 0.07 -0.06 0.02 -0.09 0.13 -0.08 0.09 -0.16 0.10 3 1 0.07 -0.20 0.10 -0.09 0.17 -0.17 0.09 -0.23 0.13 4 1 0.19 -0.11 -0.11 -0.12 0.14 -0.02 0.15 -0.16 -0.20 5 6 0.02 0.04 0.02 -0.01 0.05 -0.09 0.05 0.13 0.04 6 1 0.12 0.37 0.34 -0.04 -0.15 -0.09 -0.04 -0.35 -0.18 7 6 -0.02 0.02 0.01 -0.05 0.06 0.00 -0.08 0.09 0.07 8 1 -0.07 -0.04 0.01 -0.14 0.17 -0.03 -0.01 0.11 0.07 9 6 -0.01 0.00 0.05 -0.04 -0.03 0.15 -0.11 0.10 -0.12 10 1 -0.03 0.02 0.09 -0.14 0.03 0.32 -0.07 0.01 -0.31 11 1 -0.02 -0.06 0.06 0.01 -0.22 0.18 -0.24 0.26 -0.16 12 6 0.02 0.01 -0.02 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 13 1 -0.23 0.05 0.18 -0.22 0.01 0.16 0.19 0.03 -0.06 14 1 -0.01 0.14 -0.37 -0.01 0.08 -0.39 -0.03 -0.18 0.15 15 1 0.32 -0.14 0.05 0.38 -0.11 0.07 -0.17 0.02 -0.04 16 8 -0.03 0.01 -0.04 0.08 0.02 -0.02 0.07 0.11 0.03 17 8 0.01 -0.08 0.07 0.06 -0.09 0.00 0.08 -0.11 -0.02 18 1 -0.32 0.22 -0.14 0.21 -0.18 0.03 0.18 -0.10 -0.10 19 8 -0.04 0.08 -0.11 0.00 0.00 0.08 -0.04 0.06 0.08 20 8 -0.01 -0.01 0.02 -0.01 -0.07 -0.02 -0.06 -0.17 -0.05 13 14 15 A A A Frequencies -- 381.2904 398.4849 449.1723 Red. masses -- 1.3094 2.8540 4.7758 Frc consts -- 0.1122 0.2670 0.5677 IR Inten -- 55.8352 19.8940 4.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.03 0.00 -0.04 0.09 0.05 2 1 -0.01 -0.02 0.08 0.04 0.00 -0.10 -0.18 0.08 0.38 3 1 -0.01 -0.02 0.01 0.04 0.01 0.04 -0.18 0.13 -0.26 4 1 -0.02 -0.02 -0.02 0.02 -0.01 0.06 -0.20 0.10 0.13 5 6 0.03 0.04 0.02 -0.08 -0.09 -0.01 0.28 0.10 0.05 6 1 0.05 0.52 0.39 -0.07 0.28 0.24 -0.15 -0.16 -0.03 7 6 0.01 0.01 0.00 -0.05 -0.04 -0.01 0.12 -0.04 0.02 8 1 0.04 0.00 0.01 -0.10 -0.10 -0.01 0.17 -0.02 0.03 9 6 -0.01 -0.05 -0.01 0.02 0.16 0.05 0.18 -0.03 -0.03 10 1 -0.03 -0.04 0.01 0.08 0.15 -0.01 0.28 -0.01 -0.05 11 1 -0.02 -0.06 -0.01 0.02 0.22 0.05 0.19 0.05 -0.03 12 6 -0.06 -0.03 -0.01 0.21 0.11 0.04 0.06 0.08 0.03 13 1 -0.11 -0.04 -0.01 0.39 0.16 0.03 -0.03 0.05 0.01 14 1 -0.05 0.04 0.00 0.17 -0.14 -0.04 0.08 0.22 0.09 15 1 -0.08 -0.04 -0.01 0.33 0.17 0.05 -0.02 0.06 0.01 16 8 -0.03 0.03 -0.01 0.03 -0.03 0.05 -0.04 -0.03 -0.20 17 8 -0.01 0.05 0.01 0.04 0.03 -0.05 -0.07 0.03 0.08 18 1 0.50 -0.39 0.32 0.36 -0.26 0.16 -0.23 0.08 0.10 19 8 0.03 0.00 0.01 -0.10 -0.07 -0.07 -0.13 -0.02 0.04 20 8 0.03 -0.05 -0.07 -0.12 -0.04 -0.02 -0.19 -0.16 -0.04 16 17 18 A A A Frequencies -- 509.2514 583.4778 607.1805 Red. masses -- 3.1951 4.9157 6.5638 Frc consts -- 0.4882 0.9860 1.4257 IR Inten -- 4.3549 10.8683 19.7141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.10 -0.04 -0.02 0.06 -0.03 0.02 0.17 2 1 -0.12 0.16 0.14 0.04 0.14 -0.30 0.07 0.01 -0.03 3 1 -0.11 0.21 -0.18 0.06 0.12 0.12 0.07 -0.03 0.41 4 1 -0.13 0.14 0.40 0.06 0.08 0.37 0.07 0.01 0.11 5 6 0.05 -0.10 0.06 -0.24 -0.22 0.01 -0.28 0.07 0.10 6 1 0.08 0.09 0.05 0.11 -0.04 0.03 -0.12 -0.03 -0.06 7 6 -0.07 -0.07 0.19 0.12 0.12 0.12 0.02 -0.11 -0.05 8 1 -0.18 -0.16 0.17 0.32 0.18 0.16 0.12 -0.26 -0.02 9 6 -0.15 0.07 0.03 0.15 -0.10 -0.04 0.13 -0.06 -0.02 10 1 0.01 -0.02 -0.24 0.09 -0.09 0.01 0.09 0.01 0.13 11 1 -0.41 0.28 -0.05 0.12 -0.13 -0.04 0.28 -0.18 0.02 12 6 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.04 0.01 0.01 13 1 0.11 0.00 -0.06 -0.18 -0.08 -0.01 -0.04 0.00 0.03 14 1 -0.05 -0.20 -0.06 0.04 0.25 0.14 0.07 0.14 0.06 15 1 0.04 0.06 -0.02 -0.19 -0.06 -0.02 -0.02 -0.03 0.01 16 8 0.06 -0.03 -0.21 0.06 -0.04 -0.04 0.02 0.38 -0.20 17 8 0.04 -0.04 -0.02 0.05 -0.01 -0.06 0.02 -0.16 0.01 18 1 0.04 -0.05 0.00 0.11 -0.06 -0.03 0.21 -0.03 -0.28 19 8 0.04 0.03 -0.05 -0.05 0.30 0.00 0.00 -0.20 -0.02 20 8 0.08 0.06 0.02 -0.08 -0.10 -0.04 0.00 0.05 0.03 19 20 21 A A A Frequencies -- 736.3737 837.4731 939.7464 Red. masses -- 2.1078 1.4265 2.1034 Frc consts -- 0.6734 0.5895 1.0944 IR Inten -- 0.5547 5.8941 16.1258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.19 0.00 0.00 0.10 -0.01 -0.03 -0.05 2 1 -0.02 -0.02 0.25 0.02 -0.05 0.12 -0.01 0.08 -0.16 3 1 -0.01 -0.03 0.16 0.01 -0.05 0.17 0.02 0.08 -0.11 4 1 -0.03 -0.01 0.21 0.00 -0.02 0.03 0.02 0.03 0.13 5 6 0.02 -0.03 0.01 -0.02 0.00 -0.02 0.01 -0.02 0.03 6 1 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.01 7 6 -0.01 0.08 -0.16 0.00 0.06 -0.11 0.19 0.02 0.00 8 1 0.09 0.15 -0.15 -0.06 0.14 -0.13 0.37 -0.02 0.04 9 6 -0.07 0.07 -0.06 0.00 -0.03 0.06 -0.03 0.10 0.05 10 1 -0.29 0.26 0.42 -0.12 -0.28 -0.33 0.03 0.15 0.10 11 1 0.20 -0.41 0.06 0.09 0.45 0.01 0.22 0.18 0.09 12 6 -0.02 0.00 -0.01 0.00 -0.03 0.04 -0.15 -0.07 -0.01 13 1 0.16 0.17 0.20 -0.19 -0.28 -0.31 0.14 -0.05 -0.11 14 1 -0.04 -0.16 0.03 -0.02 0.09 -0.20 -0.25 -0.55 -0.31 15 1 -0.02 -0.24 0.02 0.17 0.42 0.01 0.24 0.08 0.04 16 8 0.03 -0.08 -0.06 0.02 -0.03 -0.02 -0.01 0.05 0.01 17 8 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 18 1 -0.04 0.00 0.03 -0.02 0.00 0.01 0.02 0.02 -0.04 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.05 -0.03 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.01 22 23 24 A A A Frequencies -- 965.3209 989.3408 1018.3900 Red. masses -- 3.4540 1.6104 1.5380 Frc consts -- 1.8963 0.9287 0.9398 IR Inten -- 30.0798 2.8229 2.8235 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.05 -0.13 -0.03 0.13 0.06 -0.03 2 1 -0.01 -0.02 0.12 -0.12 0.26 -0.16 -0.11 -0.11 0.66 3 1 -0.03 -0.03 -0.02 0.00 0.23 -0.48 -0.21 -0.15 -0.45 4 1 -0.04 0.00 -0.02 -0.04 0.06 0.62 -0.31 -0.05 -0.29 5 6 -0.02 0.00 -0.02 0.06 -0.05 0.01 -0.09 -0.07 0.02 6 1 -0.06 0.02 0.05 -0.02 -0.01 -0.02 -0.02 0.00 -0.02 7 6 0.09 0.25 0.12 -0.02 0.05 -0.04 0.03 0.03 0.02 8 1 -0.19 0.18 0.05 0.04 0.05 -0.03 0.13 0.01 0.04 9 6 -0.01 0.04 0.03 -0.03 -0.01 -0.03 0.00 0.01 -0.01 10 1 -0.23 -0.06 -0.02 -0.28 -0.09 0.00 -0.08 0.01 0.04 11 1 -0.40 -0.08 -0.03 0.02 -0.05 -0.01 0.08 0.00 0.01 12 6 0.05 -0.05 -0.04 0.05 0.02 0.03 -0.01 -0.01 0.01 13 1 -0.27 -0.10 0.04 -0.10 -0.06 -0.05 -0.02 -0.04 -0.04 14 1 0.14 0.41 0.24 0.07 0.20 0.02 -0.01 -0.01 -0.04 15 1 -0.34 -0.18 -0.09 -0.01 0.12 0.00 0.03 0.05 0.01 16 8 0.02 -0.03 0.00 -0.02 0.08 0.03 0.00 0.02 0.01 17 8 0.00 0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 18 1 -0.04 0.01 0.00 0.04 0.00 -0.04 0.02 0.01 -0.02 19 8 0.14 -0.18 -0.12 -0.04 -0.02 0.00 -0.06 -0.01 -0.01 20 8 -0.16 0.02 0.03 0.04 0.00 0.00 0.05 0.00 -0.01 25 26 27 A A A Frequencies -- 1023.7613 1059.1266 1103.2697 Red. masses -- 5.4771 2.1230 1.7927 Frc consts -- 3.3822 1.4031 1.2857 IR Inten -- 6.2875 3.5866 3.9743 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.00 0.03 -0.04 0.04 -0.03 0.02 -0.05 2 1 -0.13 0.04 0.40 -0.05 0.06 0.06 0.03 -0.02 -0.11 3 1 -0.13 0.00 -0.48 -0.01 0.04 -0.11 0.02 0.01 0.05 4 1 -0.22 -0.01 0.13 -0.04 0.01 0.23 0.05 0.00 -0.11 5 6 -0.03 -0.05 -0.01 0.00 -0.01 -0.06 0.02 0.02 0.08 6 1 0.15 0.01 0.09 -0.02 0.00 -0.01 -0.01 0.01 0.00 7 6 -0.21 -0.17 -0.11 -0.07 0.04 -0.02 -0.07 -0.05 0.04 8 1 -0.22 -0.16 -0.11 -0.46 0.15 -0.11 0.18 -0.26 0.11 9 6 0.06 -0.03 -0.02 0.16 0.11 0.10 0.03 0.17 -0.04 10 1 0.14 0.01 -0.01 0.52 0.18 -0.01 -0.36 0.16 0.19 11 1 0.18 0.01 -0.01 0.06 0.25 0.06 0.41 -0.03 0.06 12 6 0.01 0.00 0.00 -0.06 -0.13 -0.11 0.03 -0.13 0.01 13 1 0.03 0.00 -0.01 -0.07 -0.05 0.03 -0.35 -0.35 -0.20 14 1 0.00 -0.02 -0.02 -0.04 -0.11 0.06 0.08 0.29 -0.04 15 1 0.04 0.00 0.01 -0.22 -0.35 -0.10 -0.15 0.11 -0.06 16 8 -0.02 0.06 0.02 -0.01 0.02 0.02 0.01 -0.03 -0.02 17 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 18 1 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.02 19 8 0.35 0.15 0.05 -0.06 -0.01 0.01 0.00 0.01 0.01 20 8 -0.27 0.01 0.03 0.05 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1169.9298 1247.2200 1278.5354 Red. masses -- 2.7597 2.4605 1.7116 Frc consts -- 2.2255 2.2551 1.6485 IR Inten -- 8.9667 16.0341 3.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.04 -0.06 -0.05 0.04 -0.05 0.04 2 1 0.04 -0.05 0.01 -0.12 0.18 -0.02 -0.10 0.11 0.12 3 1 -0.02 -0.04 0.03 0.03 0.13 -0.23 0.03 0.05 -0.03 4 1 0.01 -0.02 -0.12 -0.08 0.01 0.18 -0.08 0.01 0.23 5 6 0.02 -0.07 0.00 -0.13 0.20 0.13 -0.08 0.13 -0.11 6 1 0.08 -0.03 -0.01 -0.08 0.00 0.00 0.02 0.00 0.00 7 6 0.17 -0.15 -0.15 -0.01 0.04 -0.06 0.06 -0.05 0.01 8 1 0.19 -0.09 -0.15 0.30 -0.53 0.05 0.06 -0.14 0.01 9 6 -0.12 0.09 0.15 0.00 -0.05 0.10 -0.04 0.03 -0.04 10 1 -0.11 -0.04 -0.10 -0.05 -0.19 -0.14 0.45 0.30 0.13 11 1 -0.51 0.13 0.07 0.08 0.26 0.07 -0.43 -0.31 -0.07 12 6 0.08 -0.03 -0.08 0.00 0.03 -0.08 0.02 -0.05 0.08 13 1 -0.23 -0.01 0.14 0.07 0.19 0.16 -0.11 -0.22 -0.15 14 1 0.15 0.27 0.25 0.02 -0.05 0.16 0.01 0.11 -0.14 15 1 -0.35 -0.25 -0.12 -0.07 -0.25 -0.05 0.03 0.27 0.04 16 8 -0.02 0.06 0.00 0.03 -0.11 -0.03 0.00 -0.03 0.01 17 8 -0.02 -0.01 0.01 0.05 0.02 -0.05 0.02 0.01 -0.02 18 1 0.06 0.01 -0.06 -0.15 -0.02 0.12 -0.12 -0.03 0.11 19 8 -0.02 0.08 0.05 0.00 -0.01 0.02 -0.01 0.01 0.01 20 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1306.1955 1337.4339 1377.5163 Red. masses -- 1.7299 1.4643 1.3646 Frc consts -- 1.7390 1.5432 1.5256 IR Inten -- 3.4507 5.6457 3.2051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.01 0.00 -0.03 0.00 -0.01 0.01 2 1 0.05 0.00 -0.15 0.03 0.01 -0.12 -0.01 0.05 -0.04 3 1 -0.03 0.05 -0.14 -0.02 0.05 -0.11 0.00 0.04 -0.04 4 1 0.05 -0.03 -0.20 0.04 -0.03 -0.14 -0.01 -0.02 -0.05 5 6 -0.01 -0.04 0.19 0.00 -0.02 0.15 0.00 0.02 0.00 6 1 -0.04 0.00 0.00 0.12 -0.01 0.00 0.43 -0.03 0.00 7 6 0.05 0.06 -0.09 -0.08 0.03 -0.05 -0.06 -0.05 0.00 8 1 -0.61 -0.28 -0.20 0.40 0.55 0.01 0.34 0.32 0.06 9 6 0.07 0.02 -0.03 -0.06 -0.03 0.01 0.13 0.06 0.03 10 1 0.00 0.04 0.04 0.57 0.22 0.07 -0.36 -0.19 -0.10 11 1 -0.45 -0.25 -0.10 -0.05 0.06 0.01 -0.46 -0.20 -0.05 12 6 -0.03 0.00 0.05 0.03 -0.03 0.01 -0.04 0.02 0.01 13 1 0.03 -0.09 -0.13 -0.05 -0.04 0.02 0.04 -0.03 -0.11 14 1 -0.06 -0.07 -0.14 0.05 0.14 0.04 -0.07 -0.15 -0.04 15 1 0.08 0.09 0.05 -0.01 0.10 -0.01 0.07 -0.10 0.04 16 8 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 18 1 0.07 0.02 -0.06 0.03 0.01 -0.04 -0.17 -0.07 0.18 19 8 -0.01 0.02 0.03 0.01 -0.03 -0.02 -0.02 -0.02 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 1382.4076 1406.4168 1413.2947 Red. masses -- 1.2281 1.2299 1.2510 Frc consts -- 1.3827 1.4333 1.4722 IR Inten -- 6.9762 36.0302 29.7795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.02 -0.09 0.02 -0.02 0.04 2 1 -0.01 0.07 -0.07 -0.06 -0.20 0.33 -0.03 0.18 -0.13 3 1 -0.01 0.02 -0.06 0.12 -0.08 0.30 -0.02 0.05 -0.11 4 1 -0.05 -0.03 -0.06 0.12 0.13 0.31 -0.13 -0.07 -0.12 5 6 -0.02 0.02 0.03 0.02 -0.03 0.00 -0.03 0.07 -0.01 6 1 0.69 -0.04 0.01 0.57 -0.05 -0.01 0.25 -0.03 -0.01 7 6 0.07 -0.03 0.03 -0.03 0.07 -0.02 0.02 -0.04 0.03 8 1 -0.41 0.14 -0.07 0.13 -0.36 0.04 -0.10 0.19 -0.01 9 6 -0.06 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 10 1 -0.01 0.03 0.03 0.12 0.03 0.00 -0.10 -0.04 -0.02 11 1 0.33 0.10 0.03 -0.07 -0.01 -0.01 0.07 -0.02 0.01 12 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 13 1 -0.02 0.02 0.04 0.04 0.02 0.03 -0.03 -0.02 -0.03 14 1 0.02 0.04 0.01 0.00 0.04 0.02 -0.01 -0.05 -0.02 15 1 -0.05 0.01 -0.02 0.04 0.05 0.00 -0.03 -0.05 0.00 16 8 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.01 17 8 0.01 -0.01 -0.03 -0.01 0.00 0.02 -0.01 0.03 0.04 18 1 -0.26 -0.12 0.29 0.19 0.08 -0.21 0.57 0.25 -0.60 19 8 -0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.00 20 8 -0.02 0.02 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 1418.1537 1427.6669 1471.9061 Red. masses -- 1.3603 1.2725 1.0634 Frc consts -- 1.6119 1.5281 1.3574 IR Inten -- 13.3511 3.9542 9.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.11 0.00 0.01 0.03 -0.04 -0.04 0.03 2 1 -0.19 -0.05 0.40 0.07 -0.02 -0.11 -0.18 0.04 0.30 3 1 0.23 0.03 0.31 -0.08 -0.05 -0.07 0.24 0.64 -0.12 4 1 0.07 0.12 0.33 -0.02 -0.02 -0.06 0.50 -0.10 -0.34 5 6 -0.03 0.03 0.07 0.02 -0.02 -0.02 -0.01 -0.02 -0.03 6 1 -0.23 0.02 0.00 0.09 -0.01 0.00 0.02 0.00 0.00 7 6 0.04 -0.07 0.01 -0.03 0.05 0.00 0.00 0.01 0.00 8 1 -0.20 0.48 -0.07 0.11 -0.21 0.04 0.01 -0.06 0.01 9 6 -0.01 0.02 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.00 10 1 -0.09 -0.05 -0.07 0.14 0.05 0.03 -0.01 0.02 0.05 11 1 0.07 -0.07 0.02 0.03 0.05 0.00 0.01 0.06 -0.01 12 6 0.03 0.04 0.02 0.08 0.10 0.05 0.00 0.00 0.00 13 1 -0.15 -0.09 -0.11 -0.40 -0.24 -0.28 -0.03 0.00 0.01 14 1 -0.02 -0.19 -0.10 -0.05 -0.48 -0.22 0.00 -0.03 0.00 15 1 -0.15 -0.15 0.01 -0.36 -0.38 0.02 -0.02 0.00 -0.01 16 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 8 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 -0.01 19 8 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1486.5098 1501.8126 1504.7540 Red. masses -- 1.0860 1.0485 1.0370 Frc consts -- 1.4139 1.3934 1.3835 IR Inten -- 4.2025 1.7814 8.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.32 0.53 0.00 -0.10 0.15 0.02 0.00 0.00 0.00 3 1 0.26 0.06 0.38 0.09 0.00 0.15 0.00 -0.01 0.00 4 1 -0.46 -0.11 -0.26 -0.14 -0.02 -0.03 0.00 0.00 0.01 5 6 0.03 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.04 -0.11 0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.01 9 6 -0.01 0.01 0.01 0.00 -0.04 -0.02 0.00 0.01 -0.02 10 1 0.09 -0.06 -0.18 -0.11 0.19 0.43 0.03 0.03 -0.01 11 1 0.05 -0.17 0.04 -0.16 0.45 -0.10 -0.01 -0.06 -0.01 12 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.02 -0.04 13 1 -0.04 0.02 0.06 0.18 -0.14 -0.37 -0.48 -0.11 0.01 14 1 -0.01 -0.04 -0.02 0.03 0.23 0.11 0.04 -0.29 0.63 15 1 -0.04 0.07 -0.02 0.22 -0.36 0.10 0.51 0.06 0.06 16 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.9968 3014.8380 3052.5556 Red. masses -- 1.0818 1.0500 1.0360 Frc consts -- 1.4591 5.6228 5.6877 IR Inten -- 9.7008 13.7894 19.6614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.03 0.06 0.00 0.73 0.43 0.32 0.00 0.00 0.00 3 1 0.02 -0.04 0.07 -0.24 0.11 0.11 0.00 0.00 0.00 4 1 -0.08 0.00 0.02 0.00 -0.29 0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 9 6 0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.18 0.12 0.40 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.23 0.38 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.02 12 6 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 13 1 -0.24 0.15 0.41 0.00 0.00 0.00 -0.16 0.49 -0.29 14 1 -0.03 -0.28 -0.09 0.00 0.00 0.00 0.49 -0.08 -0.07 15 1 -0.21 0.41 -0.11 0.00 0.00 0.00 -0.11 0.07 0.61 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.6148 3067.3167 3099.4032 Red. masses -- 1.0687 1.0761 1.0840 Frc consts -- 5.9059 5.9653 6.1350 IR Inten -- 9.1801 19.1688 8.8960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.03 2 1 0.02 0.01 0.01 0.01 0.01 0.00 0.30 0.17 0.15 3 1 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.47 -0.26 -0.24 4 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.63 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.05 0.01 0.00 -0.06 0.00 0.00 0.00 8 1 0.11 -0.03 -0.56 -0.16 0.05 0.76 -0.01 0.00 0.06 9 6 0.02 -0.04 -0.03 0.02 -0.04 0.00 0.00 0.01 -0.02 10 1 -0.14 0.40 -0.24 -0.15 0.44 -0.25 0.06 -0.16 0.08 11 1 -0.11 0.07 0.64 -0.06 0.03 0.30 -0.03 0.02 0.14 12 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.07 -0.04 14 1 0.06 -0.01 -0.01 0.07 -0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.01 -0.01 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3102.9707 3127.4307 3133.5478 Red. masses -- 1.1012 1.1033 1.1018 Frc consts -- 6.2468 6.3577 6.3744 IR Inten -- 6.1152 38.7253 27.1413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.11 0.06 0.06 0.01 -0.01 -0.01 -0.01 0.01 0.01 4 1 0.01 -0.20 0.06 0.00 -0.04 0.01 0.00 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.04 0.01 0.17 -0.02 0.00 0.07 0.00 0.00 -0.01 9 6 -0.01 0.03 -0.07 0.00 0.02 -0.04 0.00 0.01 0.00 10 1 0.17 -0.48 0.26 0.10 -0.28 0.15 0.02 -0.07 0.04 11 1 -0.11 0.07 0.56 -0.06 0.04 0.34 0.01 -0.01 -0.05 12 6 0.00 -0.02 0.04 0.00 0.03 -0.07 -0.08 0.04 0.02 13 1 -0.10 0.29 -0.16 0.16 -0.50 0.27 0.09 -0.33 0.20 14 1 0.02 -0.01 0.01 -0.07 0.02 -0.01 0.84 -0.12 -0.11 15 1 0.06 -0.04 -0.32 -0.11 0.09 0.61 0.04 -0.03 -0.30 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3144.9690 3732.4332 3824.1365 Red. masses -- 1.1027 1.0679 1.0682 Frc consts -- 6.4263 8.7653 9.2042 IR Inten -- 9.0510 55.6454 48.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.61 0.30 0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.63 -0.18 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 0.00 0.00 0.00 0.01 -0.01 -0.09 -0.62 0.78 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 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 8 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.32 0.77 0.55 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1030.588621372.222271705.64816 X 0.99852 0.04935 0.02277 Y -0.04777 0.99673 -0.06516 Z -0.02592 0.06397 0.99761 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08404 0.06312 0.05078 Rotational constants (GHZ): 1.75118 1.31520 1.05810 1 imaginary frequencies ignored. Zero-point vibrational energy 425261.4 (Joules/Mol) 101.63991 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.00 110.58 125.08 167.58 244.87 (Kelvin) 254.86 294.11 320.07 332.06 373.66 437.61 548.59 573.33 646.26 732.70 839.49 873.60 1059.48 1204.94 1352.08 1388.88 1423.44 1465.23 1472.96 1523.84 1587.36 1683.27 1794.47 1839.52 1879.32 1924.27 1981.94 1988.97 2023.52 2033.41 2040.40 2054.09 2117.74 2138.75 2160.77 2165.00 2176.86 4337.67 4391.94 4406.41 4413.18 4459.34 4464.48 4499.67 4508.47 4524.90 5370.13 5502.07 Zero-point correction= 0.161974 (Hartree/Particle) Thermal correction to Energy= 0.173585 Thermal correction to Enthalpy= 0.174530 Thermal correction to Gibbs Free Energy= 0.123800 Sum of electronic and zero-point Energies= -497.682178 Sum of electronic and thermal Energies= -497.670566 Sum of electronic and thermal Enthalpies= -497.669622 Sum of electronic and thermal Free Energies= -497.720351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.926 39.811 106.769 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.268 Vibrational 107.149 33.849 35.509 Vibration 1 0.595 1.980 5.144 Vibration 2 0.599 1.965 3.970 Vibration 3 0.601 1.958 3.728 Vibration 4 0.608 1.936 3.158 Vibration 5 0.625 1.879 2.433 Vibration 6 0.628 1.871 2.358 Vibration 7 0.640 1.834 2.093 Vibration 8 0.648 1.807 1.939 Vibration 9 0.653 1.794 1.873 Vibration 10 0.668 1.746 1.664 Vibration 11 0.695 1.666 1.394 Vibration 12 0.751 1.510 1.034 Vibration 13 0.765 1.473 0.968 Vibration 14 0.808 1.363 0.798 Vibration 15 0.864 1.229 0.635 Vibration 16 0.940 1.067 0.479 Vibration 17 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.113744D-56 -56.944070 -131.118567 Total V=0 0.361755D+18 17.558414 40.429743 Vib (Bot) 0.165799D-70 -70.780419 -162.977938 Vib (Bot) 1 0.487897D+01 0.688329 1.584935 Vib (Bot) 2 0.268083D+01 0.428270 0.986128 Vib (Bot) 3 0.236629D+01 0.374068 0.861324 Vib (Bot) 4 0.175593D+01 0.244506 0.562996 Vib (Bot) 5 0.118404D+01 0.073368 0.168936 Vib (Bot) 6 0.113499D+01 0.054992 0.126625 Vib (Bot) 7 0.973755D+00 -0.011550 -0.026595 Vib (Bot) 8 0.888247D+00 -0.051466 -0.118506 Vib (Bot) 9 0.853092D+00 -0.069004 -0.158888 Vib (Bot) 10 0.747998D+00 -0.126100 -0.290355 Vib (Bot) 11 0.623798D+00 -0.204956 -0.471929 Vib (Bot) 12 0.473766D+00 -0.324436 -0.747042 Vib (Bot) 13 0.447781D+00 -0.348935 -0.803452 Vib (Bot) 14 0.382041D+00 -0.417890 -0.962226 Vib (Bot) 15 0.320075D+00 -0.494748 -1.139199 Vib (Bot) 16 0.260252D+00 -0.584606 -1.346106 Vib (Bot) 17 0.244105D+00 -0.612423 -1.410156 Vib (V=0) 0.527309D+04 3.722065 8.570372 Vib (V=0) 1 0.540453D+01 0.732758 1.687237 Vib (V=0) 2 0.322706D+01 0.508807 1.171572 Vib (V=0) 3 0.291854D+01 0.465166 1.071084 Vib (V=0) 4 0.232573D+01 0.366558 0.844032 Vib (V=0) 5 0.178529D+01 0.251708 0.579579 Vib (V=0) 6 0.174024D+01 0.240610 0.554025 Vib (V=0) 7 0.159462D+01 0.202658 0.466637 Vib (V=0) 8 0.151930D+01 0.181645 0.418253 Vib (V=0) 9 0.148882D+01 0.172842 0.397984 Vib (V=0) 10 0.139972D+01 0.146042 0.336274 Vib (V=0) 11 0.129945D+01 0.113760 0.261943 Vib (V=0) 12 0.118881D+01 0.075111 0.172950 Vib (V=0) 13 0.117120D+01 0.068631 0.158028 Vib (V=0) 14 0.112925D+01 0.052790 0.121554 Vib (V=0) 15 0.109367D+01 0.038888 0.089542 Vib (V=0) 16 0.106368D+01 0.026809 0.061731 Vib (V=0) 17 0.105641D+01 0.023831 0.054872 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.555963D+06 5.745046 13.228457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001886 -0.000001125 -0.000000661 2 1 -0.000000312 0.000001169 -0.000000338 3 1 -0.000000916 0.000001420 0.000000302 4 1 -0.000000375 -0.000000094 0.000000635 5 6 -0.000014380 0.000015841 -0.000008270 6 1 0.000004092 0.000000887 0.000001776 7 6 -0.000000123 0.000009112 -0.000002255 8 1 -0.000000017 -0.000000375 0.000000381 9 6 0.000001236 -0.000003496 0.000000101 10 1 0.000001013 0.000001005 0.000000989 11 1 0.000000080 -0.000000087 -0.000000988 12 6 0.000002371 0.000000782 0.000000771 13 1 -0.000000002 0.000000129 -0.000000134 14 1 -0.000000455 0.000000998 -0.000000493 15 1 -0.000000288 0.000000876 0.000000324 16 8 0.006472328 0.004223593 0.005527411 17 8 -0.006460026 -0.004236739 -0.005518995 18 1 -0.000001485 -0.000004180 -0.000000029 19 8 0.000003381 -0.000010159 -0.000000137 20 8 -0.000008009 0.000000442 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472328 RMS 0.001734090 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009496490 RMS 0.001018135 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 --- 0.00040 0.00155 0.00265 0.00359 0.00568 Eigenvalues --- 0.00714 0.00902 0.01341 0.03616 0.03896 Eigenvalues --- 0.04385 0.04545 0.04562 0.04842 0.05476 Eigenvalues --- 0.05599 0.06530 0.06912 0.07445 0.10716 Eigenvalues --- 0.12090 0.12303 0.13603 0.13955 0.14146 Eigenvalues --- 0.15812 0.16124 0.17357 0.18325 0.19100 Eigenvalues --- 0.21418 0.22227 0.22733 0.25900 0.27670 Eigenvalues --- 0.28649 0.31374 0.31608 0.32420 0.33045 Eigenvalues --- 0.33512 0.33888 0.34087 0.34203 0.34387 Eigenvalues --- 0.34646 0.34830 0.34880 0.35650 0.43085 Eigenvalues --- 0.50089 0.52436 0.550131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 79.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031827 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07097 0.00000 0.00000 0.00000 0.00000 2.07096 R2 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R3 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R4 2.81189 0.00000 0.00000 0.00000 0.00000 2.81189 R5 2.82326 0.00000 0.00000 0.00000 0.00000 2.82326 R6 2.50481 -0.00002 0.00000 -0.00007 -0.00007 2.50474 R7 1.81947 0.00000 0.00000 -0.00001 -0.00001 1.81946 R8 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R9 2.88539 0.00000 0.00000 0.00001 0.00001 2.88540 R10 2.71764 0.00001 0.00000 0.00004 0.00004 2.71768 R11 2.06137 0.00000 0.00000 0.00000 0.00000 2.06136 R12 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 R13 2.87758 0.00000 0.00000 0.00001 0.00001 2.87758 R14 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R17 2.82119 0.00950 0.00000 0.00000 0.00000 2.82119 R18 1.83103 0.00000 0.00000 0.00002 0.00002 1.83105 R19 2.69335 0.00000 0.00000 0.00003 0.00003 2.69337 A1 1.87104 0.00000 0.00000 0.00002 0.00002 1.87106 A2 1.88383 0.00000 0.00000 -0.00002 -0.00002 1.88381 A3 1.93395 0.00000 0.00000 0.00000 0.00000 1.93395 A4 1.90357 0.00000 0.00000 -0.00001 -0.00001 1.90356 A5 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A6 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A7 2.13878 0.00000 0.00000 0.00004 0.00004 2.13882 A8 2.03976 0.00000 0.00000 0.00000 0.00000 2.03976 A9 2.09298 -0.00001 0.00000 -0.00002 -0.00002 2.09296 A10 1.89491 0.00000 0.00000 -0.00002 -0.00002 1.89490 A11 1.98726 0.00000 0.00000 0.00004 0.00004 1.98730 A12 1.94256 0.00000 0.00000 0.00003 0.00003 1.94259 A13 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A14 1.90852 0.00000 0.00000 -0.00002 -0.00002 1.90850 A15 1.81449 0.00000 0.00000 -0.00003 -0.00003 1.81446 A16 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A17 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A18 1.95536 0.00000 0.00000 0.00001 0.00001 1.95537 A19 1.86372 0.00000 0.00000 -0.00001 -0.00001 1.86371 A20 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A21 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A22 1.94230 0.00000 0.00000 0.00000 0.00000 1.94230 A23 1.92892 0.00000 0.00000 0.00001 0.00001 1.92892 A24 1.94030 0.00000 0.00000 0.00000 0.00000 1.94030 A25 1.88617 0.00000 0.00000 0.00000 0.00000 1.88617 A26 1.87872 0.00000 0.00000 -0.00001 -0.00001 1.87871 A27 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A28 1.97479 0.00000 0.00000 0.00005 0.00005 1.97484 A29 1.77310 0.00000 0.00000 0.00004 0.00004 1.77314 A30 1.90174 0.00000 0.00000 0.00000 0.00000 1.90173 A31 1.77322 -0.00001 0.00000 -0.00004 -0.00004 1.77318 D1 -1.47607 0.00000 0.00000 -0.00031 -0.00031 -1.47638 D2 1.50154 0.00000 0.00000 -0.00014 -0.00014 1.50140 D3 0.60195 0.00000 0.00000 -0.00027 -0.00027 0.60168 D4 -2.70363 0.00000 0.00000 -0.00011 -0.00011 -2.70374 D5 2.71864 0.00000 0.00000 -0.00028 -0.00028 2.71836 D6 -0.58694 0.00000 0.00000 -0.00012 -0.00012 -0.58705 D7 3.00084 0.00000 0.00000 0.00032 0.00032 3.00116 D8 -1.14457 0.00000 0.00000 0.00033 0.00033 -1.14424 D9 0.89932 0.00000 0.00000 0.00033 0.00033 0.89966 D10 0.02807 0.00000 0.00000 0.00015 0.00015 0.02822 D11 2.16584 0.00000 0.00000 0.00016 0.00016 2.16600 D12 -2.07345 0.00000 0.00000 0.00016 0.00016 -2.07329 D13 -2.13406 0.00000 0.00000 -0.00013 -0.00013 -2.13419 D14 0.84808 0.00000 0.00000 0.00004 0.00004 0.84811 D15 3.08524 0.00000 0.00000 0.00023 0.00023 3.08547 D16 1.06569 0.00000 0.00000 0.00024 0.00024 1.06593 D17 -1.07519 0.00000 0.00000 0.00024 0.00024 -1.07495 D18 -1.07085 0.00000 0.00000 0.00023 0.00023 -1.07061 D19 -3.09039 0.00000 0.00000 0.00024 0.00024 -3.09015 D20 1.05191 0.00000 0.00000 0.00024 0.00024 1.05215 D21 0.96844 0.00000 0.00000 0.00019 0.00019 0.96863 D22 -1.05111 0.00000 0.00000 0.00020 0.00020 -1.05091 D23 3.09119 0.00000 0.00000 0.00020 0.00020 3.09139 D24 1.03054 0.00000 0.00000 -0.00002 -0.00002 1.03052 D25 -1.06294 0.00000 0.00000 -0.00001 -0.00001 -1.06295 D26 -3.10624 0.00000 0.00000 0.00002 0.00002 -3.10622 D27 1.07756 0.00000 0.00000 0.00017 0.00017 1.07773 D28 -3.10981 0.00000 0.00000 0.00017 0.00017 -3.10963 D29 -1.01648 0.00000 0.00000 0.00018 0.00018 -1.01630 D30 -3.10748 0.00000 0.00000 0.00018 0.00018 -3.10730 D31 -1.01166 0.00000 0.00000 0.00018 0.00018 -1.01147 D32 1.08167 0.00000 0.00000 0.00019 0.00019 1.08186 D33 -1.05138 0.00000 0.00000 0.00017 0.00017 -1.05121 D34 1.04444 0.00000 0.00000 0.00017 0.00017 1.04461 D35 3.13777 0.00000 0.00000 0.00018 0.00018 3.13794 D36 0.62957 0.00000 0.00000 -0.00068 -0.00068 0.62889 D37 1.81907 0.00000 0.00000 0.00025 0.00025 1.81931 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.448694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.488 -DE/DX = 0.0 ! ! R5 R(5,7) 1.494 -DE/DX = 0.0 ! ! R6 R(5,16) 1.3255 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9628 -DE/DX = 0.0 ! ! R8 R(7,8) 1.093 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5269 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4381 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4929 -DE/DX = 0.0095 ! ! R18 R(17,18) 0.9689 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9358 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.807 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0666 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0992 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6093 -DE/DX = 0.0 ! ! A7 A(1,5,7) 122.5428 -DE/DX = 0.0 ! ! A8 A(1,5,16) 116.8694 -DE/DX = 0.0 ! ! A9 A(7,5,16) 119.9187 -DE/DX = 0.0 ! ! A10 A(5,7,8) 108.5706 -DE/DX = 0.0 ! ! A11 A(5,7,9) 113.8614 -DE/DX = 0.0 ! ! A12 A(5,7,19) 111.3003 -DE/DX = 0.0 ! ! A13 A(8,7,9) 109.6804 -DE/DX = 0.0 ! ! A14 A(8,7,19) 109.35 -DE/DX = 0.0 ! ! A15 A(9,7,19) 103.9626 -DE/DX = 0.0 ! ! A16 A(7,9,10) 107.887 -DE/DX = 0.0 ! ! A17 A(7,9,11) 109.2192 -DE/DX = 0.0 ! ! A18 A(7,9,12) 112.0341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.7835 -DE/DX = 0.0 ! ! A20 A(10,9,12) 110.3244 -DE/DX = 0.0 ! ! A21 A(11,9,12) 110.4205 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.2853 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.5188 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.1709 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.0695 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6426 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0156 -DE/DX = 0.0 ! ! A28 A(5,16,17) 113.1471 -DE/DX = 0.0 ! ! A29 A(16,17,18) 101.5913 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9616 -DE/DX = 0.0 ! ! A31 A(6,20,19) 101.5981 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -84.5725 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 86.0319 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 34.4891 -DE/DX = 0.0 ! ! D4 D(3,1,5,16) -154.9065 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 155.7667 -DE/DX = 0.0 ! ! D6 D(4,1,5,16) -33.6289 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 171.9356 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -65.579 -DE/DX = 0.0 ! ! D9 D(1,5,7,19) 51.5275 -DE/DX = 0.0 ! ! D10 D(16,5,7,8) 1.6081 -DE/DX = 0.0 ! ! D11 D(16,5,7,9) 124.0935 -DE/DX = 0.0 ! ! D12 D(16,5,7,19) -118.8 -DE/DX = 0.0 ! ! D13 D(1,5,16,17) -122.2728 -DE/DX = 0.0 ! ! D14 D(7,5,16,17) 48.5912 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 176.7713 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 61.0597 -DE/DX = 0.0 ! ! D17 D(5,7,9,12) -61.6039 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -61.3549 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -177.0665 -DE/DX = 0.0 ! ! D20 D(8,7,9,12) 60.2699 -DE/DX = 0.0 ! ! D21 D(19,7,9,10) 55.4874 -DE/DX = 0.0 ! ! D22 D(19,7,9,11) -60.2242 -DE/DX = 0.0 ! ! D23 D(19,7,9,12) 177.1122 -DE/DX = 0.0 ! ! D24 D(5,7,19,20) 59.0456 -DE/DX = 0.0 ! ! D25 D(8,7,19,20) -60.9019 -DE/DX = 0.0 ! ! D26 D(9,7,19,20) -177.9745 -DE/DX = 0.0 ! ! D27 D(7,9,12,13) 61.7396 -DE/DX = 0.0 ! ! D28 D(7,9,12,14) -178.1788 -DE/DX = 0.0 ! ! D29 D(7,9,12,15) -58.24 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -178.0454 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) -57.9638 -DE/DX = 0.0 ! ! D32 D(10,9,12,15) 61.975 -DE/DX = 0.0 ! ! D33 D(11,9,12,13) -60.2396 -DE/DX = 0.0 ! ! D34 D(11,9,12,14) 59.842 -DE/DX = 0.0 ! ! D35 D(11,9,12,15) 179.7808 -DE/DX = 0.0 ! ! D36 D(5,16,17,18) 36.0719 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 01:00:45 2017.