Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168376/Gau-31397.inp" -scrdir="/scratch/8168376/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31411. 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 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1f43.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.70205 -2.2053 0.59042 1 -0.20118 -2.77369 0.35057 1 1.57921 -2.79397 0.30376 1 0.73102 -2.04048 1.6734 6 0.68174 -0.88059 -0.15697 1 0.78464 -1.01566 -1.23708 6 -0.56453 -0.01257 0.13775 1 -0.77644 -0.03602 1.21521 6 -0.49633 1.43742 -0.36421 1 -1.52217 1.73212 -0.61444 1 0.0841 1.47898 -1.29478 6 0.06413 2.43291 0.66163 1 1.09689 2.20237 0.93876 1 0.0471 3.44962 0.25274 1 -0.54162 2.43243 1.57675 8 1.87658 -0.13669 0.26642 8 2.56316 0.35883 -0.75089 1 -3.36628 -0.13073 -0.75251 8 -1.59896 -0.76402 -0.52545 8 -2.87049 -0.35015 0.0569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(1,3) 1.0946 estimate D2E/DX2 ! ! R3 R(1,4) 1.0958 estimate D2E/DX2 ! ! R4 R(1,5) 1.5211 estimate D2E/DX2 ! ! R5 R(5,6) 1.0934 estimate D2E/DX2 ! ! R6 R(5,7) 1.5471 estimate D2E/DX2 ! ! R7 R(5,16) 1.4698 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.5359 estimate D2E/DX2 ! ! R10 R(7,19) 1.4403 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.0975 estimate D2E/DX2 ! ! R13 R(9,12) 1.5354 estimate D2E/DX2 ! ! R14 R(12,13) 1.0939 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0974 estimate D2E/DX2 ! ! R17 R(16,17) 1.3236 estimate D2E/DX2 ! ! R18 R(18,20) 0.9742 estimate D2E/DX2 ! ! R19 R(19,20) 1.4585 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9563 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4631 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4977 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5736 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.5105 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.7902 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.1196 estimate D2E/DX2 ! ! A8 A(1,5,7) 113.9398 estimate D2E/DX2 ! ! A9 A(1,5,16) 106.7606 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.47 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.6988 estimate D2E/DX2 ! ! A12 A(7,5,16) 108.4218 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.2878 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.5719 estimate D2E/DX2 ! ! A15 A(5,7,19) 101.4258 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.4462 estimate D2E/DX2 ! ! A17 A(8,7,19) 107.5767 estimate D2E/DX2 ! ! A18 A(9,7,19) 111.9589 estimate D2E/DX2 ! ! A19 A(7,9,10) 106.6679 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.6535 estimate D2E/DX2 ! ! A21 A(7,9,12) 114.2009 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9275 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.6494 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.4195 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.1632 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.2749 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.8158 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.7404 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0461 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6338 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.9401 estimate D2E/DX2 ! ! A32 A(7,19,20) 107.1111 estimate D2E/DX2 ! ! A33 A(18,20,19) 100.1283 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -67.8842 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 57.1533 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 176.8102 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 52.1415 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 177.1791 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -63.1641 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 172.5259 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -62.4366 estimate D2E/DX2 ! ! D9 D(4,1,5,16) 57.2203 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 42.8901 estimate D2E/DX2 ! ! D11 D(1,5,7,9) 168.1825 estimate D2E/DX2 ! ! D12 D(1,5,7,19) -70.5093 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 169.3262 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -65.3814 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 55.9269 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -75.8237 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 49.4687 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 170.7769 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 131.5053 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 11.9587 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -105.3346 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 148.5678 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 33.1218 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -91.3972 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -86.7377 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 157.8163 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 33.2973 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 33.1177 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -82.3283 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 153.1527 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 159.8179 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 45.14 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -76.3815 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 62.1603 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -177.7587 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -58.6848 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.9208 estimate D2E/DX2 ! ! D38 D(10,9,12,14) -58.8398 estimate D2E/DX2 ! ! D39 D(10,9,12,15) 60.2341 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.9495 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 58.1316 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 177.2054 estimate D2E/DX2 ! ! D43 D(7,19,20,18) 127.9663 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702054 -2.205299 0.590417 2 1 0 -0.201176 -2.773688 0.350567 3 1 0 1.579210 -2.793965 0.303755 4 1 0 0.731024 -2.040483 1.673397 5 6 0 0.681736 -0.880594 -0.156972 6 1 0 0.784640 -1.015658 -1.237080 7 6 0 -0.564533 -0.012565 0.137751 8 1 0 -0.776443 -0.036023 1.215208 9 6 0 -0.496328 1.437418 -0.364210 10 1 0 -1.522165 1.732121 -0.614437 11 1 0 0.084099 1.478982 -1.294776 12 6 0 0.064126 2.432912 0.661633 13 1 0 1.096893 2.202367 0.938758 14 1 0 0.047095 3.449615 0.252744 15 1 0 -0.541619 2.432428 1.576751 16 8 0 1.876581 -0.136692 0.266423 17 8 0 2.563164 0.358831 -0.750892 18 1 0 -3.366281 -0.130726 -0.752508 19 8 0 -1.598961 -0.764019 -0.525446 20 8 0 -2.870486 -0.350145 0.056903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093809 0.000000 3 H 1.094580 1.781117 0.000000 4 H 1.095833 1.776644 1.778503 0.000000 5 C 1.521133 2.149636 2.163034 2.167492 0.000000 6 H 2.182158 2.565760 2.483524 3.086101 1.093373 7 C 2.572398 2.793048 3.515591 2.854668 1.547101 8 H 2.698532 2.928028 3.739798 2.549560 2.173123 9 C 3.951812 4.281522 4.760109 4.213553 2.608441 10 H 4.679968 4.793596 5.563008 4.954148 3.448584 11 H 4.184465 4.568779 4.800910 4.649215 2.686888 12 C 4.682417 5.222627 5.453788 4.634618 3.468556 13 H 4.439004 5.176106 5.059564 4.321496 3.298125 14 H 5.702723 6.229021 6.429018 5.712022 4.395605 15 H 4.901845 5.359391 5.782181 4.651440 3.934273 16 O 2.400754 3.358259 2.674121 2.629885 1.469799 17 O 3.440582 4.320586 3.467069 3.871772 2.329954 18 H 4.760110 4.268479 5.715454 5.130311 4.159736 19 O 2.935491 2.599994 3.861221 3.448638 2.313210 20 O 4.060699 3.617322 5.082616 4.294318 3.597972 6 7 8 9 10 6 H 0.000000 7 C 2.171779 0.000000 8 H 3.067634 1.098349 0.000000 9 C 2.901786 1.535926 2.178085 0.000000 10 H 3.641335 2.127622 2.651421 1.096269 0.000000 11 H 2.591778 2.167388 3.055453 1.097532 1.762675 12 C 4.002110 2.578764 2.666204 1.535406 2.153087 13 H 3.897109 2.882338 2.931928 2.195729 3.081073 14 H 4.764684 3.517670 3.708669 2.173678 2.482814 15 H 4.643911 2.837118 2.505814 2.181611 2.500641 16 O 2.055587 2.447652 2.819373 2.916542 3.977418 17 O 2.299727 3.272630 3.895438 3.267012 4.312129 18 H 4.271775 2.942162 3.253942 3.293400 2.624886 19 O 2.500260 1.440331 2.058249 2.467412 2.498906 20 O 3.934113 2.331934 2.413578 3.001557 2.569922 11 12 13 14 15 11 H 0.000000 12 C 2.176676 0.000000 13 H 2.556895 1.093872 0.000000 14 H 2.505909 1.095977 1.768705 0.000000 15 H 3.089701 1.097437 1.773326 1.770381 0.000000 16 O 2.874150 3.169235 2.555610 4.026016 3.763646 17 O 2.774223 3.541501 2.898878 4.109846 4.399705 18 H 3.845821 4.509959 5.312591 5.047822 4.469219 19 O 2.907854 3.794125 4.267431 4.590184 3.969191 20 O 3.728581 4.089383 4.799279 4.794665 3.933989 16 17 18 19 20 16 O 0.000000 17 O 1.323582 0.000000 18 H 5.340960 5.949621 0.000000 19 O 3.619391 4.316816 1.891041 0.000000 20 O 4.756480 5.538929 0.974219 1.458492 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 0.702053 -2.205299 0.590417 2 1 0 -0.201177 -2.773688 0.350567 3 1 0 1.579209 -2.793966 0.303755 4 1 0 0.731023 -2.040483 1.673397 5 6 0 0.681736 -0.880594 -0.156972 6 1 0 0.784640 -1.015658 -1.237080 7 6 0 -0.564533 -0.012565 0.137751 8 1 0 -0.776443 -0.036023 1.215208 9 6 0 -0.496327 1.437418 -0.364210 10 1 0 -1.522164 1.732122 -0.614437 11 1 0 0.084100 1.478982 -1.294776 12 6 0 0.064127 2.432912 0.661633 13 1 0 1.096894 2.202367 0.938758 14 1 0 0.047096 3.449615 0.252744 15 1 0 -0.541618 2.432428 1.576751 16 8 0 1.876581 -0.136693 0.266423 17 8 0 2.563164 0.358830 -0.750892 18 1 0 -3.366281 -0.130725 -0.752508 19 8 0 -1.598961 -0.764018 -0.525446 20 8 0 -2.870486 -0.350144 0.056903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9143711 1.2308135 0.8450298 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.5693689309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.5573755445 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-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) = -497.856469506 A.U. after 19 cycles NFock= 19 Conv=0.57D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37678 -19.32918 -19.32683 -19.32388 -10.36748 Alpha occ. eigenvalues -- -10.36009 -10.29458 -10.29303 -10.27902 -1.29669 Alpha occ. eigenvalues -- -1.23269 -1.03808 -0.99130 -0.88381 -0.85549 Alpha occ. eigenvalues -- -0.78371 -0.72182 -0.69271 -0.64519 -0.61506 Alpha occ. eigenvalues -- -0.60652 -0.57677 -0.56561 -0.54063 -0.53601 Alpha occ. eigenvalues -- -0.51433 -0.50242 -0.49139 -0.48267 -0.45464 Alpha occ. eigenvalues -- -0.44505 -0.44003 -0.42625 -0.41782 -0.37521 Alpha occ. eigenvalues -- -0.36862 -0.35793 Alpha virt. eigenvalues -- 0.02822 0.03523 0.03839 0.04171 0.05550 Alpha virt. eigenvalues -- 0.05718 0.05769 0.06115 0.07081 0.07655 Alpha virt. eigenvalues -- 0.07945 0.08092 0.10322 0.10767 0.10925 Alpha virt. eigenvalues -- 0.11466 0.11920 0.12213 0.12821 0.13319 Alpha virt. eigenvalues -- 0.13664 0.13815 0.14707 0.14901 0.15254 Alpha virt. eigenvalues -- 0.15351 0.15920 0.16406 0.16645 0.17548 Alpha virt. eigenvalues -- 0.17901 0.18654 0.19065 0.19810 0.20867 Alpha virt. eigenvalues -- 0.21016 0.21688 0.21987 0.22178 0.22678 Alpha virt. eigenvalues -- 0.23823 0.23951 0.24241 0.24705 0.25438 Alpha virt. eigenvalues -- 0.25616 0.26966 0.27194 0.27337 0.27623 Alpha virt. eigenvalues -- 0.27883 0.29011 0.29337 0.29796 0.30520 Alpha virt. eigenvalues -- 0.30784 0.31831 0.32278 0.32895 0.33388 Alpha virt. eigenvalues -- 0.33880 0.34404 0.34871 0.35149 0.35412 Alpha virt. eigenvalues -- 0.36344 0.36812 0.37253 0.37698 0.37825 Alpha virt. eigenvalues -- 0.38012 0.38903 0.39405 0.39737 0.40012 Alpha virt. eigenvalues -- 0.40452 0.40932 0.41101 0.41892 0.42028 Alpha virt. eigenvalues -- 0.42571 0.43107 0.43612 0.44139 0.44359 Alpha virt. eigenvalues -- 0.45120 0.45433 0.45877 0.46856 0.47160 Alpha virt. eigenvalues -- 0.47947 0.48316 0.48787 0.49050 0.49709 Alpha virt. eigenvalues -- 0.50538 0.51151 0.51791 0.52865 0.53256 Alpha virt. eigenvalues -- 0.53691 0.53808 0.54198 0.54414 0.55832 Alpha virt. eigenvalues -- 0.55982 0.56374 0.57045 0.57463 0.58247 Alpha virt. eigenvalues -- 0.59205 0.59525 0.59976 0.60089 0.61514 Alpha virt. eigenvalues -- 0.61849 0.62690 0.63496 0.63873 0.64540 Alpha virt. eigenvalues -- 0.65560 0.66564 0.66747 0.67874 0.69362 Alpha virt. eigenvalues -- 0.70354 0.70623 0.70846 0.72519 0.72998 Alpha virt. eigenvalues -- 0.73585 0.74258 0.74707 0.74938 0.76015 Alpha virt. eigenvalues -- 0.76483 0.77463 0.77671 0.78601 0.79608 Alpha virt. eigenvalues -- 0.79831 0.80429 0.80766 0.82072 0.82256 Alpha virt. eigenvalues -- 0.82962 0.84788 0.85125 0.85316 0.86165 Alpha virt. eigenvalues -- 0.87137 0.87668 0.88501 0.88972 0.89159 Alpha virt. eigenvalues -- 0.89868 0.90289 0.90525 0.90679 0.91306 Alpha virt. eigenvalues -- 0.91605 0.92650 0.93618 0.93837 0.94380 Alpha virt. eigenvalues -- 0.95186 0.95886 0.96568 0.96890 0.97721 Alpha virt. eigenvalues -- 0.98307 0.99119 0.99155 0.99908 1.00886 Alpha virt. eigenvalues -- 1.01874 1.02197 1.02590 1.03337 1.04160 Alpha virt. eigenvalues -- 1.04670 1.05313 1.06016 1.06460 1.06974 Alpha virt. eigenvalues -- 1.07907 1.08744 1.09045 1.10035 1.10372 Alpha virt. eigenvalues -- 1.10885 1.11950 1.12906 1.13352 1.14342 Alpha virt. eigenvalues -- 1.14971 1.15582 1.17554 1.17942 1.18089 Alpha virt. eigenvalues -- 1.18799 1.19584 1.20439 1.21127 1.21982 Alpha virt. eigenvalues -- 1.22202 1.22988 1.23730 1.24287 1.24653 Alpha virt. eigenvalues -- 1.25574 1.27049 1.27864 1.28288 1.29524 Alpha virt. eigenvalues -- 1.29963 1.30314 1.31417 1.32257 1.32780 Alpha virt. eigenvalues -- 1.33198 1.33910 1.34807 1.36376 1.37206 Alpha virt. eigenvalues -- 1.37883 1.38692 1.40334 1.40624 1.42120 Alpha virt. eigenvalues -- 1.43415 1.43844 1.44019 1.45135 1.45737 Alpha virt. eigenvalues -- 1.46786 1.47641 1.48054 1.48526 1.49119 Alpha virt. eigenvalues -- 1.49835 1.51350 1.51711 1.52870 1.53442 Alpha virt. eigenvalues -- 1.54072 1.55277 1.55566 1.56850 1.57575 Alpha virt. eigenvalues -- 1.58224 1.59210 1.59561 1.59754 1.60471 Alpha virt. eigenvalues -- 1.61402 1.61762 1.62376 1.63472 1.64458 Alpha virt. eigenvalues -- 1.64942 1.65331 1.65612 1.66630 1.67298 Alpha virt. eigenvalues -- 1.67686 1.68722 1.70033 1.70322 1.71250 Alpha virt. eigenvalues -- 1.72717 1.73038 1.73145 1.74618 1.74790 Alpha virt. eigenvalues -- 1.75620 1.76898 1.77834 1.78875 1.79223 Alpha virt. eigenvalues -- 1.79789 1.81517 1.82861 1.83302 1.83666 Alpha virt. eigenvalues -- 1.85476 1.85582 1.86993 1.87972 1.88621 Alpha virt. eigenvalues -- 1.89598 1.91386 1.92966 1.93452 1.94353 Alpha virt. eigenvalues -- 1.94798 1.95906 1.96600 1.97415 1.98870 Alpha virt. eigenvalues -- 2.00392 2.01228 2.02167 2.02734 2.04346 Alpha virt. eigenvalues -- 2.05922 2.06589 2.07680 2.09514 2.11002 Alpha virt. eigenvalues -- 2.11572 2.12147 2.12775 2.13925 2.14396 Alpha virt. eigenvalues -- 2.15215 2.16162 2.16930 2.17756 2.19285 Alpha virt. eigenvalues -- 2.19779 2.20719 2.21202 2.22754 2.24022 Alpha virt. eigenvalues -- 2.25008 2.25688 2.26781 2.27144 2.28946 Alpha virt. eigenvalues -- 2.30422 2.31352 2.32023 2.33808 2.34803 Alpha virt. eigenvalues -- 2.36426 2.36794 2.39462 2.40108 2.41686 Alpha virt. eigenvalues -- 2.42428 2.43266 2.44818 2.45649 2.46609 Alpha virt. eigenvalues -- 2.49189 2.50521 2.51871 2.52977 2.54616 Alpha virt. eigenvalues -- 2.55580 2.56594 2.58767 2.59995 2.62939 Alpha virt. eigenvalues -- 2.63565 2.68140 2.68387 2.69694 2.70564 Alpha virt. eigenvalues -- 2.73528 2.75056 2.75896 2.77126 2.79601 Alpha virt. eigenvalues -- 2.81230 2.83257 2.84662 2.85274 2.88055 Alpha virt. eigenvalues -- 2.91161 2.93647 2.95934 2.97360 2.98969 Alpha virt. eigenvalues -- 3.01822 3.03261 3.04205 3.04595 3.08174 Alpha virt. eigenvalues -- 3.09362 3.13778 3.15564 3.18077 3.20736 Alpha virt. eigenvalues -- 3.21714 3.22979 3.23752 3.27038 3.27833 Alpha virt. eigenvalues -- 3.29126 3.30521 3.31281 3.32694 3.33707 Alpha virt. eigenvalues -- 3.35595 3.36994 3.38475 3.38800 3.41687 Alpha virt. eigenvalues -- 3.42664 3.44391 3.46198 3.46907 3.48130 Alpha virt. eigenvalues -- 3.49016 3.50288 3.51053 3.52977 3.54781 Alpha virt. eigenvalues -- 3.55498 3.57327 3.58625 3.59196 3.61041 Alpha virt. eigenvalues -- 3.61816 3.62718 3.63535 3.65156 3.66428 Alpha virt. eigenvalues -- 3.67309 3.69356 3.69750 3.70782 3.73381 Alpha virt. eigenvalues -- 3.73584 3.74932 3.76088 3.76551 3.78511 Alpha virt. eigenvalues -- 3.79585 3.81456 3.82782 3.83201 3.84958 Alpha virt. eigenvalues -- 3.86965 3.88685 3.90187 3.91404 3.92756 Alpha virt. eigenvalues -- 3.94770 3.95981 3.97118 3.98844 3.99191 Alpha virt. eigenvalues -- 4.00956 4.01868 4.02546 4.03567 4.04482 Alpha virt. eigenvalues -- 4.04892 4.06941 4.08226 4.08935 4.10055 Alpha virt. eigenvalues -- 4.10871 4.13412 4.14524 4.15633 4.18341 Alpha virt. eigenvalues -- 4.18828 4.20467 4.21535 4.22871 4.25163 Alpha virt. eigenvalues -- 4.28019 4.28173 4.29329 4.31758 4.32919 Alpha virt. eigenvalues -- 4.33918 4.34599 4.37448 4.39684 4.40979 Alpha virt. eigenvalues -- 4.42071 4.43850 4.44682 4.45887 4.46203 Alpha virt. eigenvalues -- 4.48894 4.51051 4.52769 4.53630 4.54625 Alpha virt. eigenvalues -- 4.57380 4.58477 4.59093 4.59425 4.62033 Alpha virt. eigenvalues -- 4.63461 4.63935 4.64798 4.65914 4.67264 Alpha virt. eigenvalues -- 4.68387 4.70708 4.72282 4.74402 4.75738 Alpha virt. eigenvalues -- 4.77609 4.78927 4.83430 4.84697 4.85375 Alpha virt. eigenvalues -- 4.87570 4.90609 4.92735 4.94687 4.95994 Alpha virt. eigenvalues -- 4.96484 4.97607 5.00388 5.01184 5.02021 Alpha virt. eigenvalues -- 5.03916 5.05193 5.06663 5.07518 5.08223 Alpha virt. eigenvalues -- 5.10338 5.11235 5.13190 5.15517 5.17753 Alpha virt. eigenvalues -- 5.19611 5.20333 5.21627 5.21769 5.23448 Alpha virt. eigenvalues -- 5.25996 5.29287 5.30155 5.31472 5.32742 Alpha virt. eigenvalues -- 5.37519 5.39240 5.40468 5.41764 5.43759 Alpha virt. eigenvalues -- 5.47429 5.52279 5.53357 5.55095 5.57185 Alpha virt. eigenvalues -- 5.57893 5.60053 5.62221 5.68645 5.71443 Alpha virt. eigenvalues -- 5.75097 5.77894 5.79454 5.82442 5.88575 Alpha virt. eigenvalues -- 5.89996 5.91229 5.92191 5.94424 5.96159 Alpha virt. eigenvalues -- 5.97706 5.99943 6.03517 6.08143 6.08882 Alpha virt. eigenvalues -- 6.15399 6.18968 6.20945 6.25210 6.28389 Alpha virt. eigenvalues -- 6.31687 6.32159 6.32900 6.37992 6.42343 Alpha virt. eigenvalues -- 6.44081 6.48731 6.50135 6.52191 6.54030 Alpha virt. eigenvalues -- 6.55694 6.58605 6.60139 6.63723 6.66294 Alpha virt. eigenvalues -- 6.66685 6.67746 6.71499 6.73252 6.75171 Alpha virt. eigenvalues -- 6.80404 6.81176 6.83066 6.84173 6.86971 Alpha virt. eigenvalues -- 6.91673 6.93315 6.93830 6.95671 6.97058 Alpha virt. eigenvalues -- 7.04390 7.06471 7.11303 7.14739 7.16424 Alpha virt. eigenvalues -- 7.18092 7.19888 7.22090 7.26494 7.33422 Alpha virt. eigenvalues -- 7.37197 7.45315 7.48842 7.52781 7.69763 Alpha virt. eigenvalues -- 7.83037 7.85347 7.90126 8.10307 8.27169 Alpha virt. eigenvalues -- 8.31888 13.26234 14.79971 15.42665 15.64819 Alpha virt. eigenvalues -- 17.11403 17.42080 17.79444 18.16476 18.65667 Beta occ. eigenvalues -- -19.36797 -19.32679 -19.32384 -19.31217 -10.36777 Beta occ. eigenvalues -- -10.35984 -10.29445 -10.29302 -10.27902 -1.26815 Beta occ. eigenvalues -- -1.23249 -1.03652 -0.96298 -0.88123 -0.84334 Beta occ. eigenvalues -- -0.78245 -0.71898 -0.69088 -0.64035 -0.60121 Beta occ. eigenvalues -- -0.58833 -0.57063 -0.55479 -0.53478 -0.51472 Beta occ. eigenvalues -- -0.51031 -0.49493 -0.48313 -0.47117 -0.45316 Beta occ. eigenvalues -- -0.44316 -0.43892 -0.41764 -0.41326 -0.35904 Beta occ. eigenvalues -- -0.35484 Beta virt. eigenvalues -- -0.03862 0.02830 0.03537 0.03841 0.04196 Beta virt. eigenvalues -- 0.05552 0.05733 0.05815 0.06099 0.07131 Beta virt. eigenvalues -- 0.07708 0.07981 0.08104 0.10493 0.10783 Beta virt. eigenvalues -- 0.10990 0.11543 0.11933 0.12302 0.12849 Beta virt. eigenvalues -- 0.13359 0.13688 0.14007 0.14747 0.14956 Beta virt. eigenvalues -- 0.15341 0.15424 0.16025 0.16433 0.16675 Beta virt. eigenvalues -- 0.17585 0.18000 0.18721 0.19378 0.19917 Beta virt. eigenvalues -- 0.20936 0.21318 0.21890 0.22101 0.22230 Beta virt. eigenvalues -- 0.22771 0.23891 0.23970 0.24281 0.24747 Beta virt. eigenvalues -- 0.25492 0.25733 0.27128 0.27309 0.27415 Beta virt. eigenvalues -- 0.27658 0.27936 0.29073 0.29597 0.29941 Beta virt. eigenvalues -- 0.30581 0.30875 0.31884 0.32323 0.32899 Beta virt. eigenvalues -- 0.33411 0.33944 0.34415 0.34928 0.35172 Beta virt. eigenvalues -- 0.35502 0.36365 0.36822 0.37308 0.37715 Beta virt. eigenvalues -- 0.37842 0.38019 0.38962 0.39415 0.39766 Beta virt. eigenvalues -- 0.40064 0.40465 0.40981 0.41134 0.41943 Beta virt. eigenvalues -- 0.42043 0.42601 0.43144 0.43626 0.44161 Beta virt. eigenvalues -- 0.44425 0.45156 0.45471 0.45910 0.46860 Beta virt. eigenvalues -- 0.47212 0.48025 0.48335 0.48838 0.49055 Beta virt. eigenvalues -- 0.49754 0.50575 0.51163 0.51808 0.52890 Beta virt. eigenvalues -- 0.53261 0.53737 0.53908 0.54216 0.54423 Beta virt. eigenvalues -- 0.55893 0.56014 0.56449 0.57119 0.57487 Beta virt. eigenvalues -- 0.58264 0.59224 0.59544 0.59996 0.60133 Beta virt. eigenvalues -- 0.61543 0.61857 0.62733 0.63519 0.63981 Beta virt. eigenvalues -- 0.64559 0.65624 0.66616 0.66847 0.67921 Beta virt. eigenvalues -- 0.69422 0.70410 0.70690 0.71021 0.72540 Beta virt. eigenvalues -- 0.73016 0.73662 0.74304 0.74751 0.74946 Beta virt. eigenvalues -- 0.76135 0.76638 0.77578 0.77793 0.78757 Beta virt. eigenvalues -- 0.79653 0.79867 0.80545 0.80835 0.82145 Beta virt. eigenvalues -- 0.82298 0.82980 0.84824 0.85247 0.85483 Beta virt. eigenvalues -- 0.86287 0.87186 0.87792 0.88617 0.89026 Beta virt. eigenvalues -- 0.89214 0.89971 0.90396 0.90576 0.90741 Beta virt. eigenvalues -- 0.91369 0.91673 0.92739 0.93720 0.93924 Beta virt. eigenvalues -- 0.94410 0.95257 0.95954 0.96612 0.96952 Beta virt. eigenvalues -- 0.97804 0.98452 0.99164 0.99342 0.99977 Beta virt. eigenvalues -- 1.01006 1.01946 1.02214 1.02697 1.03372 Beta virt. eigenvalues -- 1.04256 1.04740 1.05331 1.06105 1.06493 Beta virt. eigenvalues -- 1.07065 1.07952 1.08838 1.09087 1.10120 Beta virt. eigenvalues -- 1.10412 1.11026 1.12020 1.12952 1.13396 Beta virt. eigenvalues -- 1.14388 1.15045 1.15697 1.17705 1.18071 Beta virt. eigenvalues -- 1.18138 1.18815 1.19637 1.20503 1.21168 Beta virt. eigenvalues -- 1.22031 1.22267 1.23022 1.23779 1.24324 Beta virt. eigenvalues -- 1.24771 1.25620 1.27166 1.27878 1.28385 Beta virt. eigenvalues -- 1.29571 1.29989 1.30382 1.31539 1.32275 Beta virt. eigenvalues -- 1.32865 1.33247 1.33979 1.34850 1.36381 Beta virt. eigenvalues -- 1.37439 1.37932 1.38808 1.40390 1.40705 Beta virt. eigenvalues -- 1.42207 1.43553 1.43871 1.44043 1.45207 Beta virt. eigenvalues -- 1.45898 1.46856 1.47715 1.48157 1.48584 Beta virt. eigenvalues -- 1.49182 1.49869 1.51450 1.51755 1.52936 Beta virt. eigenvalues -- 1.53495 1.54114 1.55341 1.55654 1.56894 Beta virt. eigenvalues -- 1.57622 1.58280 1.59258 1.59605 1.59872 Beta virt. eigenvalues -- 1.60536 1.61425 1.61825 1.62435 1.63516 Beta virt. eigenvalues -- 1.64549 1.64975 1.65422 1.65720 1.66649 Beta virt. eigenvalues -- 1.67356 1.67813 1.68758 1.70143 1.70396 Beta virt. eigenvalues -- 1.71310 1.72740 1.73098 1.73213 1.74697 Beta virt. eigenvalues -- 1.74882 1.75699 1.76972 1.77909 1.79008 Beta virt. eigenvalues -- 1.79337 1.79853 1.81551 1.82928 1.83427 Beta virt. eigenvalues -- 1.83726 1.85545 1.85729 1.87027 1.88125 Beta virt. eigenvalues -- 1.88707 1.89704 1.91516 1.93093 1.93540 Beta virt. eigenvalues -- 1.94535 1.94872 1.96071 1.96732 1.97563 Beta virt. eigenvalues -- 1.98975 2.00561 2.01258 2.02386 2.02977 Beta virt. eigenvalues -- 2.04653 2.06397 2.06715 2.07956 2.09934 Beta virt. eigenvalues -- 2.11115 2.11736 2.12434 2.12900 2.14203 Beta virt. eigenvalues -- 2.14562 2.15312 2.16246 2.17146 2.18189 Beta virt. eigenvalues -- 2.19457 2.20439 2.20870 2.21653 2.22950 Beta virt. eigenvalues -- 2.24433 2.25262 2.26144 2.27286 2.27741 Beta virt. eigenvalues -- 2.29403 2.30566 2.31709 2.32128 2.34060 Beta virt. eigenvalues -- 2.35082 2.36914 2.37300 2.39623 2.40218 Beta virt. eigenvalues -- 2.41837 2.43000 2.43515 2.45079 2.45777 Beta virt. eigenvalues -- 2.46678 2.49491 2.50818 2.52128 2.53498 Beta virt. eigenvalues -- 2.54746 2.55831 2.56892 2.59146 2.60233 Beta virt. eigenvalues -- 2.63269 2.63725 2.68478 2.68720 2.69889 Beta virt. eigenvalues -- 2.70884 2.73949 2.75390 2.75976 2.77364 Beta virt. eigenvalues -- 2.79750 2.81369 2.83511 2.84761 2.85487 Beta virt. eigenvalues -- 2.88303 2.91270 2.93890 2.96005 2.97485 Beta virt. eigenvalues -- 2.99452 3.02077 3.03464 3.04488 3.04733 Beta virt. eigenvalues -- 3.08291 3.10058 3.13862 3.15699 3.18166 Beta virt. eigenvalues -- 3.20844 3.21858 3.23230 3.24214 3.27143 Beta virt. eigenvalues -- 3.28173 3.29209 3.30800 3.31677 3.32995 Beta virt. eigenvalues -- 3.33824 3.36111 3.37045 3.38593 3.38930 Beta virt. eigenvalues -- 3.41868 3.42975 3.44453 3.46283 3.46941 Beta virt. eigenvalues -- 3.48304 3.49072 3.50359 3.51139 3.53030 Beta virt. eigenvalues -- 3.54860 3.55535 3.57427 3.58731 3.59267 Beta virt. eigenvalues -- 3.61139 3.61897 3.62771 3.63625 3.65198 Beta virt. eigenvalues -- 3.66475 3.67352 3.69442 3.69826 3.70824 Beta virt. eigenvalues -- 3.73409 3.73638 3.75017 3.76142 3.76611 Beta virt. eigenvalues -- 3.78580 3.79703 3.81497 3.82877 3.83242 Beta virt. eigenvalues -- 3.85001 3.87008 3.88729 3.90300 3.91442 Beta virt. eigenvalues -- 3.92812 3.94878 3.96045 3.97142 3.98936 Beta virt. eigenvalues -- 3.99243 4.00991 4.01983 4.02680 4.03591 Beta virt. eigenvalues -- 4.04547 4.04986 4.07083 4.08294 4.08961 Beta virt. eigenvalues -- 4.10120 4.10922 4.13508 4.14557 4.15670 Beta virt. eigenvalues -- 4.18370 4.19135 4.20643 4.21599 4.22978 Beta virt. eigenvalues -- 4.25212 4.28086 4.28280 4.29401 4.31953 Beta virt. eigenvalues -- 4.33014 4.33963 4.34732 4.37535 4.39784 Beta virt. eigenvalues -- 4.41076 4.43454 4.43938 4.44978 4.46035 Beta virt. eigenvalues -- 4.46517 4.49742 4.51091 4.52869 4.53890 Beta virt. eigenvalues -- 4.55446 4.57674 4.59028 4.59366 4.59671 Beta virt. eigenvalues -- 4.62314 4.63819 4.64233 4.64865 4.66078 Beta virt. eigenvalues -- 4.67447 4.68509 4.70968 4.72377 4.74571 Beta virt. eigenvalues -- 4.76085 4.77802 4.79011 4.83478 4.84907 Beta virt. eigenvalues -- 4.85706 4.87662 4.90712 4.92779 4.94777 Beta virt. eigenvalues -- 4.96091 4.96705 4.97738 5.00441 5.01352 Beta virt. eigenvalues -- 5.02079 5.04100 5.05275 5.06808 5.07661 Beta virt. eigenvalues -- 5.08320 5.10460 5.11320 5.13266 5.15532 Beta virt. eigenvalues -- 5.17800 5.19643 5.20418 5.21648 5.21809 Beta virt. eigenvalues -- 5.23574 5.26019 5.29372 5.30235 5.31542 Beta virt. eigenvalues -- 5.32763 5.37550 5.39327 5.40509 5.41823 Beta virt. eigenvalues -- 5.43784 5.47484 5.52349 5.53391 5.55137 Beta virt. eigenvalues -- 5.57246 5.57988 5.60079 5.62280 5.68699 Beta virt. eigenvalues -- 5.71580 5.75424 5.78416 5.79638 5.82608 Beta virt. eigenvalues -- 5.89019 5.90294 5.91432 5.92410 5.94499 Beta virt. eigenvalues -- 5.96305 5.98194 6.00304 6.04108 6.08177 Beta virt. eigenvalues -- 6.10573 6.15681 6.20013 6.23369 6.28374 Beta virt. eigenvalues -- 6.30163 6.32232 6.32784 6.34422 6.38629 Beta virt. eigenvalues -- 6.43414 6.45733 6.48951 6.50461 6.52559 Beta virt. eigenvalues -- 6.54622 6.56963 6.59186 6.60525 6.64289 Beta virt. eigenvalues -- 6.67143 6.68176 6.69052 6.72201 6.74698 Beta virt. eigenvalues -- 6.75903 6.80930 6.83974 6.86377 6.87104 Beta virt. eigenvalues -- 6.87975 6.92587 6.93472 6.96264 6.97132 Beta virt. eigenvalues -- 6.97656 7.05125 7.07982 7.11589 7.17309 Beta virt. eigenvalues -- 7.17580 7.19104 7.21866 7.24488 7.27167 Beta virt. eigenvalues -- 7.33999 7.39058 7.46130 7.49438 7.54312 Beta virt. eigenvalues -- 7.69838 7.84024 7.86346 7.90389 8.10332 Beta virt. eigenvalues -- 8.28066 8.32004 13.29038 14.79992 15.42861 Beta virt. eigenvalues -- 15.65965 17.11410 17.42077 17.79475 18.16490 Beta virt. eigenvalues -- 18.65697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.208505 0.391410 0.435625 0.384439 -0.210226 -0.130046 2 H 0.391410 0.333617 -0.003096 -0.009769 -0.007441 -0.002817 3 H 0.435625 -0.003096 0.388913 0.000373 -0.034273 -0.012049 4 H 0.384439 -0.009769 0.000373 0.413631 -0.006020 -0.013533 5 C -0.210226 -0.007441 -0.034273 -0.006020 5.545007 0.301556 6 H -0.130046 -0.002817 -0.012049 -0.013533 0.301556 0.619434 7 C 0.090085 -0.012126 -0.015392 -0.005433 -0.085970 -0.018205 8 H -0.060270 0.004127 -0.004290 -0.031137 -0.019934 0.024495 9 C -0.011401 -0.001630 -0.001207 0.009588 0.033649 -0.025080 10 H 0.009738 0.001299 0.000264 0.000718 -0.030063 -0.017867 11 H -0.001627 -0.000415 -0.001167 0.001745 0.003435 -0.019045 12 C 0.006501 0.000594 0.001181 -0.000524 -0.032321 0.000608 13 H -0.000309 0.000216 0.000075 -0.000320 -0.001279 -0.000703 14 H -0.000488 -0.000044 0.000073 -0.000208 -0.004389 0.001084 15 H 0.001043 -0.000019 0.000092 0.000127 0.004585 -0.000224 16 O 0.013013 -0.003351 0.008204 0.023474 0.045088 -0.104001 17 O -0.001802 -0.001419 -0.001133 -0.001166 -0.013322 -0.026935 18 H 0.000797 0.000650 0.000222 -0.000136 -0.000017 -0.001335 19 O 0.019154 -0.000402 0.002795 -0.001704 0.023652 0.007097 20 O -0.006846 0.000444 -0.001049 -0.003316 -0.006329 -0.002111 7 8 9 10 11 12 1 C 0.090085 -0.060270 -0.011401 0.009738 -0.001627 0.006501 2 H -0.012126 0.004127 -0.001630 0.001299 -0.000415 0.000594 3 H -0.015392 -0.004290 -0.001207 0.000264 -0.001167 0.001181 4 H -0.005433 -0.031137 0.009588 0.000718 0.001745 -0.000524 5 C -0.085970 -0.019934 0.033649 -0.030063 0.003435 -0.032321 6 H -0.018205 0.024495 -0.025080 -0.017867 -0.019045 0.000608 7 C 5.749756 0.278869 -0.202024 -0.123029 -0.053311 0.121718 8 H 0.278869 0.554870 -0.049672 -0.041771 0.005348 -0.001042 9 C -0.202024 -0.049672 5.886840 0.412730 0.475650 -0.029029 10 H -0.123029 -0.041771 0.412730 0.685959 -0.074873 -0.096456 11 H -0.053311 0.005348 0.475650 -0.074873 0.550150 -0.042520 12 C 0.121718 -0.001042 -0.029029 -0.096456 -0.042520 5.882051 13 H -0.025879 -0.009240 0.005970 0.020314 -0.018008 0.322715 14 H 0.019259 0.005070 -0.039219 -0.023370 -0.017058 0.467372 15 H -0.019771 -0.002948 0.023615 -0.008607 0.008280 0.398952 16 O 0.008850 0.004689 -0.015604 0.005671 0.001571 -0.014709 17 O -0.009020 -0.008080 -0.010686 0.008795 -0.013538 0.015649 18 H -0.027904 0.000472 0.028750 0.013717 -0.000191 0.000682 19 O -0.192101 -0.091175 0.063652 0.038414 0.022917 -0.005522 20 O -0.104788 0.046096 -0.016077 -0.026640 -0.006095 -0.005182 13 14 15 16 17 18 1 C -0.000309 -0.000488 0.001043 0.013013 -0.001802 0.000797 2 H 0.000216 -0.000044 -0.000019 -0.003351 -0.001419 0.000650 3 H 0.000075 0.000073 0.000092 0.008204 -0.001133 0.000222 4 H -0.000320 -0.000208 0.000127 0.023474 -0.001166 -0.000136 5 C -0.001279 -0.004389 0.004585 0.045088 -0.013322 -0.000017 6 H -0.000703 0.001084 -0.000224 -0.104001 -0.026935 -0.001335 7 C -0.025879 0.019259 -0.019771 0.008850 -0.009020 -0.027904 8 H -0.009240 0.005070 -0.002948 0.004689 -0.008080 0.000472 9 C 0.005970 -0.039219 0.023615 -0.015604 -0.010686 0.028750 10 H 0.020314 -0.023370 -0.008607 0.005671 0.008795 0.013717 11 H -0.018008 -0.017058 0.008280 0.001571 -0.013538 -0.000191 12 C 0.322715 0.467372 0.398952 -0.014709 0.015649 0.000682 13 H 0.362667 -0.009771 -0.000396 0.004895 0.000576 -0.000273 14 H -0.009771 0.359543 0.007164 -0.000768 -0.000428 0.000413 15 H -0.000396 0.007164 0.348947 0.000566 -0.000304 0.000064 16 O 0.004895 -0.000768 0.000566 8.522578 -0.269445 -0.000133 17 O 0.000576 -0.000428 -0.000304 -0.269445 8.695849 0.000023 18 H -0.000273 0.000413 0.000064 -0.000133 0.000023 0.597479 19 O 0.004887 -0.004198 0.003393 0.003497 0.006073 0.027657 20 O -0.000557 0.001342 -0.001684 -0.000806 0.000438 0.175764 19 20 1 C 0.019154 -0.006846 2 H -0.000402 0.000444 3 H 0.002795 -0.001049 4 H -0.001704 -0.003316 5 C 0.023652 -0.006329 6 H 0.007097 -0.002111 7 C -0.192101 -0.104788 8 H -0.091175 0.046096 9 C 0.063652 -0.016077 10 H 0.038414 -0.026640 11 H 0.022917 -0.006095 12 C -0.005522 -0.005182 13 H 0.004887 -0.000557 14 H -0.004198 0.001342 15 H 0.003393 -0.001684 16 O 0.003497 -0.000806 17 O 0.006073 0.000438 18 H 0.027657 0.175764 19 O 8.780859 -0.135883 20 O -0.135883 8.398662 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.049004 -0.002134 0.016134 0.000333 -0.049891 -0.009011 2 H -0.002134 0.001507 -0.002411 0.001606 0.005378 0.000856 3 H 0.016134 -0.002411 0.009267 0.001563 -0.026654 -0.003115 4 H 0.000333 0.001606 0.001563 -0.005214 0.001569 -0.000723 5 C -0.049891 0.005378 -0.026654 0.001569 0.042000 0.009794 6 H -0.009011 0.000856 -0.003115 -0.000723 0.009794 0.007563 7 C 0.004668 -0.003954 0.001948 0.004569 -0.004635 0.002466 8 H -0.009914 0.000348 -0.002153 -0.000812 0.005726 0.001956 9 C -0.005702 0.000332 -0.001263 -0.000899 0.009917 0.000217 10 H 0.003460 -0.000033 0.000228 0.000438 -0.007401 0.001112 11 H -0.003859 -0.000047 -0.000338 -0.000340 0.011263 -0.000556 12 C 0.002439 -0.000064 0.000447 0.000283 -0.003129 -0.000602 13 H 0.000393 0.000021 -0.000069 0.000135 -0.000238 0.000003 14 H -0.000064 -0.000002 0.000006 -0.000010 0.000486 0.000017 15 H -0.000128 -0.000029 0.000060 -0.000019 0.001365 -0.000011 16 O 0.014560 -0.000301 0.013016 -0.004041 -0.028374 -0.006470 17 O -0.004445 0.000200 -0.003086 0.000013 0.011638 0.001395 18 H 0.000236 -0.000015 0.000040 0.000020 -0.000250 0.000038 19 O -0.001351 0.000000 -0.000455 0.000204 0.000513 -0.000456 20 O -0.000019 -0.000025 -0.000020 0.000008 -0.000240 -0.000019 7 8 9 10 11 12 1 C 0.004668 -0.009914 -0.005702 0.003460 -0.003859 0.002439 2 H -0.003954 0.000348 0.000332 -0.000033 -0.000047 -0.000064 3 H 0.001948 -0.002153 -0.001263 0.000228 -0.000338 0.000447 4 H 0.004569 -0.000812 -0.000899 0.000438 -0.000340 0.000283 5 C -0.004635 0.005726 0.009917 -0.007401 0.011263 -0.003129 6 H 0.002466 0.001956 0.000217 0.001112 -0.000556 -0.000602 7 C 0.044188 -0.020953 -0.006077 0.007837 -0.013360 0.003557 8 H -0.020953 0.023721 0.004836 -0.015008 0.006769 -0.002234 9 C -0.006077 0.004836 0.015956 -0.018143 0.003903 -0.000332 10 H 0.007837 -0.015008 -0.018143 0.070245 -0.035617 0.000992 11 H -0.013360 0.006769 0.003903 -0.035617 0.026853 -0.003932 12 C 0.003557 -0.002234 -0.000332 0.000992 -0.003932 0.004826 13 H 0.000470 -0.001188 -0.000502 0.003246 -0.002587 0.001599 14 H -0.000166 0.000418 0.000952 -0.003444 0.002438 -0.001507 15 H -0.001242 0.000839 0.000671 -0.004432 0.002032 -0.000755 16 O -0.010874 0.009160 0.007053 -0.008594 0.009437 -0.006578 17 O 0.001924 -0.003186 -0.005050 0.005307 -0.009168 0.008196 18 H 0.000229 -0.000653 -0.000558 0.001221 -0.000407 0.000024 19 O -0.004390 0.004354 0.000132 -0.000497 0.000666 -0.000094 20 O 0.000089 -0.000224 0.000616 -0.000719 0.000529 -0.000115 13 14 15 16 17 18 1 C 0.000393 -0.000064 -0.000128 0.014560 -0.004445 0.000236 2 H 0.000021 -0.000002 -0.000029 -0.000301 0.000200 -0.000015 3 H -0.000069 0.000006 0.000060 0.013016 -0.003086 0.000040 4 H 0.000135 -0.000010 -0.000019 -0.004041 0.000013 0.000020 5 C -0.000238 0.000486 0.001365 -0.028374 0.011638 -0.000250 6 H 0.000003 0.000017 -0.000011 -0.006470 0.001395 0.000038 7 C 0.000470 -0.000166 -0.001242 -0.010874 0.001924 0.000229 8 H -0.001188 0.000418 0.000839 0.009160 -0.003186 -0.000653 9 C -0.000502 0.000952 0.000671 0.007053 -0.005050 -0.000558 10 H 0.003246 -0.003444 -0.004432 -0.008594 0.005307 0.001221 11 H -0.002587 0.002438 0.002032 0.009437 -0.009168 -0.000407 12 C 0.001599 -0.001507 -0.000755 -0.006578 0.008196 0.000024 13 H 0.003160 -0.001957 -0.001496 -0.004361 0.003397 0.000010 14 H -0.001957 0.001805 0.000912 0.000859 -0.001029 -0.000012 15 H -0.001496 0.000912 0.001734 0.000449 -0.000343 -0.000006 16 O -0.004361 0.000859 0.000449 0.460037 -0.162256 -0.000066 17 O 0.003397 -0.001029 -0.000343 -0.162256 0.869349 0.000051 18 H 0.000010 -0.000012 -0.000006 -0.000066 0.000051 -0.000023 19 O -0.000099 0.000017 0.000115 0.000831 -0.000450 0.000181 20 O -0.000041 0.000009 0.000069 0.000035 -0.000045 -0.000036 19 20 1 C -0.001351 -0.000019 2 H 0.000000 -0.000025 3 H -0.000455 -0.000020 4 H 0.000204 0.000008 5 C 0.000513 -0.000240 6 H -0.000456 -0.000019 7 C -0.004390 0.000089 8 H 0.004354 -0.000224 9 C 0.000132 0.000616 10 H -0.000497 -0.000719 11 H 0.000666 0.000529 12 C -0.000094 -0.000115 13 H -0.000099 -0.000041 14 H 0.000017 0.000009 15 H 0.000115 0.000069 16 O 0.000831 0.000035 17 O -0.000450 -0.000045 18 H 0.000181 -0.000036 19 O 0.002168 -0.000332 20 O -0.000332 0.001930 Mulliken charges and spin densities: 1 2 1 C -1.137293 0.004712 2 H 0.310171 0.001231 3 H 0.235838 0.003147 4 H 0.239170 -0.001317 5 C 0.494611 -0.021162 6 H 0.419678 0.004456 7 C 0.626416 0.006294 8 H 0.395522 0.001798 9 C -0.538814 0.006060 10 H 0.245057 0.000199 11 H 0.178753 -0.006321 12 C -0.990719 0.003020 13 H 0.344419 -0.000104 14 H 0.238618 -0.000272 15 H 0.237125 -0.000214 16 O -0.233279 0.283523 17 O -0.370125 0.712414 18 H 0.183298 0.000023 19 O -0.573062 0.001059 20 O -0.305383 0.001451 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.352114 0.007774 5 C 0.914289 -0.016706 7 C 1.021937 0.008093 9 C -0.115004 -0.000062 12 C -0.170557 0.002430 16 O -0.233279 0.283523 17 O -0.370125 0.712414 19 O -0.573062 0.001059 20 O -0.122085 0.001475 Electronic spatial extent (au): = 1401.2413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0000 Y= -0.2590 Z= -0.2707 Tot= 2.0348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6074 YY= -52.4347 ZZ= -54.0780 XY= -4.9563 XZ= 4.4444 YZ= -0.4884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5674 YY= 2.6053 ZZ= 0.9620 XY= -4.9563 XZ= 4.4444 YZ= -0.4884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.1189 YYY= -6.2302 ZZZ= -2.7254 XYY= 4.2543 XXY= -0.4605 XXZ= -14.1191 XZZ= -4.7948 YZZ= -2.2626 YYZ= -1.7185 XYZ= 1.1786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.1475 YYYY= -701.7113 ZZZZ= -163.2149 XXXY= -19.0365 XXXZ= 65.0425 YYYX= 2.0247 YYYZ= -5.1562 ZZZX= 1.2572 ZZZY= -1.6565 XXYY= -264.5008 XXZZ= -162.4556 YYZZ= -148.6871 XXYZ= 3.2379 YYXZ= -1.1451 ZZXY= 1.4873 N-N= 4.995573755445D+02 E-N=-2.165819856322D+03 KE= 4.946828196781D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00565 6.35019 2.26590 2.11819 2 H(1) 0.00041 1.82477 0.65112 0.60868 3 H(1) -0.00018 -0.79538 -0.28381 -0.26531 4 H(1) -0.00007 -0.31003 -0.11062 -0.10341 5 C(13) -0.01031 -11.59581 -4.13767 -3.86794 6 H(1) 0.00031 1.38706 0.49494 0.46267 7 C(13) 0.01199 13.47931 4.80975 4.49622 8 H(1) -0.00021 -0.95812 -0.34188 -0.31959 9 C(13) -0.00030 -0.33198 -0.11846 -0.11074 10 H(1) 0.00009 0.39352 0.14042 0.13126 11 H(1) 0.00036 1.58811 0.56668 0.52974 12 C(13) -0.00020 -0.22990 -0.08204 -0.07669 13 H(1) 0.00008 0.35713 0.12743 0.11913 14 H(1) 0.00013 0.56623 0.20205 0.18887 15 H(1) -0.00002 -0.08218 -0.02932 -0.02741 16 O(17) 0.04215 -25.55012 -9.11692 -8.52260 17 O(17) 0.03830 -23.21641 -8.28419 -7.74416 18 H(1) 0.00002 0.10120 0.03611 0.03376 19 O(17) 0.00366 -2.22089 -0.79247 -0.74081 20 O(17) 0.00084 -0.50928 -0.18172 -0.16988 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004550 0.010828 -0.006277 2 Atom 0.000847 0.001614 -0.002461 3 Atom -0.003920 0.008627 -0.004708 4 Atom -0.001848 0.001253 0.000595 5 Atom 0.010098 0.000176 -0.010274 6 Atom 0.005710 -0.001033 -0.004677 7 Atom 0.017380 -0.006113 -0.011267 8 Atom 0.005098 -0.004192 -0.000906 9 Atom 0.006812 -0.003301 -0.003512 10 Atom 0.003098 -0.001148 -0.001950 11 Atom 0.007549 -0.003439 -0.004111 12 Atom 0.000571 0.002117 -0.002688 13 Atom -0.003681 0.005426 -0.001745 14 Atom -0.000141 0.002083 -0.001942 15 Atom 0.000714 0.000013 -0.000727 16 Atom -0.093688 0.935641 -0.841954 17 Atom -0.172768 1.689128 -1.516360 18 Atom 0.001573 -0.000997 -0.000575 19 Atom 0.001696 -0.003683 0.001987 20 Atom 0.008412 -0.004482 -0.003930 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009039 -0.003450 -0.007754 2 Atom 0.003631 -0.000296 -0.000687 3 Atom 0.002505 -0.000746 -0.001995 4 Atom 0.003825 -0.003375 -0.005045 5 Atom 0.008216 0.002500 -0.000731 6 Atom 0.011981 0.008730 0.006231 7 Atom -0.009488 -0.005971 0.002297 8 Atom 0.000275 -0.004713 0.000000 9 Atom -0.005548 -0.001227 0.000495 10 Atom -0.002083 0.000458 -0.000262 11 Atom -0.006554 0.004260 -0.003099 12 Atom -0.004870 -0.002518 0.002212 13 Atom -0.005945 -0.004519 0.006809 14 Atom -0.002921 -0.000740 0.000838 15 Atom -0.002355 -0.001994 0.001603 16 Atom -1.075721 -0.026549 0.100360 17 Atom -2.085303 -0.059203 0.123827 18 Atom 0.000107 0.000293 -0.000099 19 Atom 0.003924 0.004648 0.002200 20 Atom 0.000815 -0.001843 -0.000499 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -1.244 -0.444 -0.415 -0.0531 0.3801 0.9234 1 C(13) Bbb -0.0087 -1.168 -0.417 -0.390 0.9173 -0.3469 0.1955 Bcc 0.0180 2.412 0.861 0.805 0.3946 0.8574 -0.3303 Baa -0.0027 -1.451 -0.518 -0.484 -0.4153 0.4714 0.7780 2 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 0.6222 -0.4767 0.6210 Bcc 0.0049 2.641 0.942 0.881 0.6636 0.7420 -0.0954 Baa -0.0052 -2.763 -0.986 -0.922 0.4299 0.0522 0.9014 3 H(1) Bbb -0.0042 -2.263 -0.808 -0.755 0.8826 -0.2349 -0.4073 Bcc 0.0094 5.027 1.794 1.677 0.1904 0.9706 -0.1471 Baa -0.0044 -2.361 -0.842 -0.788 0.8144 -0.5792 -0.0345 4 H(1) Bbb -0.0041 -2.171 -0.775 -0.724 0.3757 0.4809 0.7922 Bcc 0.0085 4.532 1.617 1.512 0.4423 0.6582 -0.6093 Baa -0.0109 -1.468 -0.524 -0.490 -0.1948 0.2070 0.9588 5 C(13) Bbb -0.0039 -0.527 -0.188 -0.176 -0.4491 0.8502 -0.2748 Bcc 0.0149 1.995 0.712 0.665 0.8720 0.4841 0.0726 Baa -0.0102 -5.446 -1.943 -1.817 0.6741 -0.6716 -0.3074 6 H(1) Bbb -0.0093 -4.976 -1.776 -1.660 -0.1033 -0.4978 0.8611 Bcc 0.0195 10.422 3.719 3.476 0.7314 0.5487 0.4049 Baa -0.0125 -1.678 -0.599 -0.560 0.1589 -0.1165 0.9804 7 C(13) Bbb -0.0095 -1.269 -0.453 -0.423 0.3438 0.9374 0.0557 Bcc 0.0220 2.947 1.052 0.983 0.9255 -0.3282 -0.1890 Baa -0.0042 -2.252 -0.804 -0.751 -0.1032 0.9838 -0.1466 8 H(1) Bbb -0.0035 -1.850 -0.660 -0.617 0.4700 0.1781 0.8645 Bcc 0.0077 4.102 1.464 1.368 0.8766 0.0203 -0.4807 Baa -0.0058 -0.772 -0.275 -0.257 0.4055 0.9139 0.0201 9 C(13) Bbb -0.0036 -0.489 -0.175 -0.163 0.0850 -0.0596 0.9946 Bcc 0.0094 1.261 0.450 0.421 0.9101 -0.4016 -0.1019 Baa -0.0021 -1.103 -0.393 -0.368 0.2144 0.6846 0.6967 10 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 -0.3232 -0.6234 0.7120 Bcc 0.0040 2.132 0.761 0.711 0.9217 -0.3778 0.0876 Baa -0.0072 -3.818 -1.362 -1.274 0.2068 0.8154 0.5407 11 H(1) Bbb -0.0051 -2.717 -0.969 -0.906 -0.4723 -0.4007 0.7850 Bcc 0.0122 6.535 2.332 2.180 0.8568 -0.4177 0.3023 Baa -0.0041 -0.557 -0.199 -0.186 0.6315 0.2293 0.7407 12 C(13) Bbb -0.0032 -0.432 -0.154 -0.144 0.4563 0.6625 -0.5941 Bcc 0.0074 0.989 0.353 0.330 -0.6269 0.7131 0.3137 Baa -0.0074 -3.929 -1.402 -1.311 0.8242 0.0851 0.5598 13 H(1) Bbb -0.0055 -2.939 -1.049 -0.980 -0.3907 -0.6302 0.6710 Bcc 0.0129 6.868 2.451 2.291 -0.4099 0.7718 0.4862 Baa -0.0023 -1.216 -0.434 -0.406 0.6657 0.3159 0.6760 14 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 -0.4912 -0.4965 0.7157 Bcc 0.0043 2.291 0.818 0.764 -0.5617 0.8085 0.1753 Baa -0.0021 -1.138 -0.406 -0.380 0.6549 0.1680 0.7368 15 H(1) Bbb -0.0020 -1.049 -0.374 -0.350 0.3427 0.8029 -0.4877 Bcc 0.0041 2.187 0.781 0.730 0.6736 -0.5719 -0.4682 Baa -0.8572 62.025 22.132 20.689 -0.2680 -0.2134 0.9395 16 O(17) Bbb -0.7603 55.014 19.630 18.351 0.8031 0.4892 0.3402 Bcc 1.6175 -117.039 -41.762 -39.040 -0.5322 0.8456 0.0403 Baa -1.5408 111.495 39.784 37.191 -0.6233 -0.4275 0.6548 17 O(17) Bbb -1.5051 108.905 38.860 36.327 0.5619 0.3375 0.7552 Bcc 3.0459 -220.400 -78.644 -73.518 -0.5439 0.8386 0.0298 Baa -0.0010 -0.550 -0.196 -0.183 -0.0680 0.9651 0.2530 18 H(1) Bbb -0.0006 -0.312 -0.111 -0.104 -0.1172 -0.2596 0.9586 Bcc 0.0016 0.862 0.308 0.287 0.9908 0.0356 0.1308 Baa -0.0058 0.417 0.149 0.139 -0.4867 0.8725 0.0442 19 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.5466 -0.3436 0.7636 Bcc 0.0081 -0.585 -0.209 -0.195 0.6814 0.3475 0.6441 Baa -0.0048 0.346 0.123 0.115 0.0243 0.8386 0.5442 20 O(17) Bbb -0.0040 0.286 0.102 0.096 0.1587 -0.5407 0.8261 Bcc 0.0087 -0.632 -0.226 -0.211 0.9870 0.0663 -0.1462 --------------------------------------------------------------------------------- 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 -0.000423419 0.000822688 -0.000527221 2 1 0.003025733 0.002340037 0.000639455 3 1 -0.003183565 0.002505502 0.000720126 4 1 -0.000293541 0.000172966 -0.003893023 5 6 0.004257332 0.003983876 0.002340069 6 1 -0.000853504 0.000339692 0.002856558 7 6 -0.003264786 -0.003868516 -0.003276312 8 1 0.001077488 0.000421974 -0.002739016 9 6 0.000238529 -0.000437166 0.000641594 10 1 0.003422213 -0.001404300 0.001130055 11 1 -0.001631766 -0.000582932 0.003378795 12 6 -0.000484750 -0.000487792 -0.000481748 13 1 -0.003539751 0.000285233 -0.001241463 14 1 -0.000028910 -0.004097578 0.001342036 15 1 0.002026930 -0.000471390 -0.003545972 16 8 0.003873914 0.003285500 -0.016269226 17 8 -0.012071035 -0.007888861 0.015123088 18 1 0.006530147 -0.002188550 0.009582501 19 8 -0.007910493 0.009290076 0.010181605 20 8 0.009233235 -0.002020457 -0.015961902 ------------------------------------------------------------------- Cartesian Forces: Max 0.016269226 RMS 0.005300168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020837863 RMS 0.003902255 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00291 0.00298 0.00486 0.00521 Eigenvalues --- 0.00768 0.01158 0.03329 0.03776 0.03911 Eigenvalues --- 0.04773 0.04784 0.04904 0.05355 0.05565 Eigenvalues --- 0.05676 0.05798 0.07732 0.07999 0.08541 Eigenvalues --- 0.12374 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16643 0.16806 Eigenvalues --- 0.19307 0.19521 0.21959 0.25000 0.25000 Eigenvalues --- 0.27899 0.28883 0.28930 0.30258 0.33865 Eigenvalues --- 0.33957 0.33967 0.34098 0.34131 0.34147 Eigenvalues --- 0.34289 0.34369 0.34376 0.34426 0.35764 Eigenvalues --- 0.37154 0.39540 0.52524 0.61048 RFO step: Lambda=-3.78261396D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04208698 RMS(Int)= 0.00136983 Iteration 2 RMS(Cart)= 0.00133795 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 -0.00386 0.00000 -0.01109 -0.01109 2.05591 R2 2.06846 -0.00409 0.00000 -0.01179 -0.01179 2.05667 R3 2.07082 -0.00383 0.00000 -0.01109 -0.01109 2.05973 R4 2.87453 -0.00660 0.00000 -0.02156 -0.02156 2.85297 R5 2.06618 -0.00294 0.00000 -0.00846 -0.00846 2.05772 R6 2.92360 -0.00787 0.00000 -0.02784 -0.02784 2.89576 R7 2.77752 -0.00932 0.00000 -0.02580 -0.02580 2.75172 R8 2.07558 -0.00290 0.00000 -0.00848 -0.00848 2.06710 R9 2.90248 -0.00719 0.00000 -0.02458 -0.02458 2.87790 R10 2.72183 -0.01004 0.00000 -0.02516 -0.02516 2.69668 R11 2.07165 -0.00384 0.00000 -0.01113 -0.01113 2.06052 R12 2.07403 -0.00375 0.00000 -0.01092 -0.01092 2.06311 R13 2.90150 -0.00646 0.00000 -0.02203 -0.02203 2.87946 R14 2.06712 -0.00372 0.00000 -0.01070 -0.01070 2.05642 R15 2.07110 -0.00430 0.00000 -0.01246 -0.01246 2.05863 R16 2.07386 -0.00408 0.00000 -0.01187 -0.01187 2.06199 R17 2.50121 -0.02084 0.00000 -0.03392 -0.03392 2.46728 R18 1.84101 -0.01178 0.00000 -0.02227 -0.02227 1.81874 R19 2.75615 -0.01748 0.00000 -0.04658 -0.04658 2.70957 A1 1.90165 0.00044 0.00000 0.00325 0.00325 1.90490 A2 1.89304 0.00054 0.00000 0.00238 0.00236 1.89540 A3 1.91110 -0.00036 0.00000 -0.00241 -0.00242 1.90868 A4 1.89497 0.00072 0.00000 0.00475 0.00474 1.89971 A5 1.92877 -0.00037 0.00000 -0.00179 -0.00179 1.92698 A6 1.93365 -0.00092 0.00000 -0.00590 -0.00591 1.92774 A7 1.95686 0.00030 0.00000 0.00347 0.00345 1.96030 A8 1.98862 -0.00067 0.00000 -0.00533 -0.00533 1.98329 A9 1.86332 0.00065 0.00000 0.00341 0.00338 1.86671 A10 1.91061 0.00003 0.00000 -0.00253 -0.00252 1.90809 A11 1.84479 0.00016 0.00000 0.00587 0.00585 1.85064 A12 1.89232 -0.00042 0.00000 -0.00412 -0.00412 1.88820 A13 1.90743 0.00038 0.00000 0.00167 0.00163 1.90906 A14 2.01711 -0.00172 0.00000 -0.01137 -0.01138 2.00573 A15 1.77021 0.00118 0.00000 0.00490 0.00486 1.77507 A16 1.92765 0.00051 0.00000 0.00098 0.00098 1.92863 A17 1.87757 0.00012 0.00000 0.00871 0.00870 1.88626 A18 1.95405 -0.00034 0.00000 -0.00328 -0.00328 1.95077 A19 1.86171 0.00020 0.00000 -0.00005 -0.00003 1.86167 A20 1.91381 0.00025 0.00000 -0.00242 -0.00243 1.91138 A21 1.99318 -0.00154 0.00000 -0.00854 -0.00855 1.98463 A22 1.86624 -0.00001 0.00000 0.00552 0.00551 1.87175 A23 1.89629 0.00069 0.00000 0.00548 0.00547 1.90176 A24 1.92718 0.00049 0.00000 0.00103 0.00099 1.92817 A25 1.95762 -0.00067 0.00000 -0.00455 -0.00455 1.95306 A26 1.92466 -0.00013 0.00000 -0.00016 -0.00016 1.92450 A27 1.93410 -0.00056 0.00000 -0.00362 -0.00362 1.93048 A28 1.88042 0.00046 0.00000 0.00318 0.00318 1.88361 A29 1.88576 0.00053 0.00000 0.00200 0.00199 1.88775 A30 1.87857 0.00046 0.00000 0.00368 0.00369 1.88225 A31 1.97118 -0.00361 0.00000 -0.01421 -0.01421 1.95697 A32 1.86944 -0.00269 0.00000 -0.01058 -0.01058 1.85886 A33 1.74757 -0.00078 0.00000 -0.00475 -0.00475 1.74282 D1 -1.18480 0.00027 0.00000 0.00524 0.00525 -1.17955 D2 0.99751 0.00001 0.00000 0.00037 0.00037 0.99788 D3 3.08592 -0.00047 0.00000 -0.00564 -0.00565 3.08027 D4 0.91004 0.00035 0.00000 0.00661 0.00662 0.91666 D5 3.09236 0.00010 0.00000 0.00173 0.00173 3.09409 D6 -1.10242 -0.00039 0.00000 -0.00428 -0.00428 -1.10671 D7 3.01114 0.00041 0.00000 0.00751 0.00752 3.01866 D8 -1.08972 0.00015 0.00000 0.00264 0.00264 -1.08709 D9 0.99868 -0.00033 0.00000 -0.00337 -0.00338 0.99530 D10 0.74857 0.00046 0.00000 0.00754 0.00755 0.75612 D11 2.93534 0.00015 0.00000 0.00153 0.00154 2.93688 D12 -1.23062 -0.00037 0.00000 -0.00515 -0.00515 -1.23577 D13 2.95530 0.00036 0.00000 0.00604 0.00604 2.96134 D14 -1.14112 0.00006 0.00000 0.00003 0.00004 -1.14108 D15 0.97611 -0.00047 0.00000 -0.00665 -0.00666 0.96945 D16 -1.32337 0.00034 0.00000 0.00941 0.00941 -1.31397 D17 0.86339 0.00004 0.00000 0.00340 0.00340 0.86679 D18 2.98062 -0.00049 0.00000 -0.00328 -0.00329 2.97733 D19 2.29520 0.00091 0.00000 0.04313 0.04314 2.33834 D20 0.20872 0.00016 0.00000 0.03447 0.03446 0.24317 D21 -1.83844 0.00025 0.00000 0.03637 0.03637 -1.80206 D22 2.59300 0.00028 0.00000 0.01039 0.01039 2.60339 D23 0.57808 0.00006 0.00000 0.00515 0.00516 0.58325 D24 -1.59518 0.00035 0.00000 0.01204 0.01204 -1.58314 D25 -1.51386 -0.00011 0.00000 0.00456 0.00455 -1.50930 D26 2.75441 -0.00034 0.00000 -0.00069 -0.00067 2.75374 D27 0.58115 -0.00005 0.00000 0.00621 0.00620 0.58735 D28 0.57801 0.00016 0.00000 0.01407 0.01405 0.59206 D29 -1.43690 -0.00006 0.00000 0.00882 0.00882 -1.42808 D30 2.67302 0.00022 0.00000 0.01572 0.01570 2.68872 D31 2.78935 0.00103 0.00000 0.01939 0.01942 2.80877 D32 0.78784 0.00004 0.00000 0.01217 0.01216 0.80000 D33 -1.33311 -0.00047 0.00000 0.00717 0.00716 -1.32594 D34 1.08490 -0.00013 0.00000 -0.00191 -0.00190 1.08300 D35 -3.10247 -0.00008 0.00000 -0.00100 -0.00099 -3.10347 D36 -1.02424 0.00005 0.00000 0.00119 0.00119 -1.02306 D37 -3.12276 -0.00037 0.00000 -0.00356 -0.00356 -3.12632 D38 -1.02695 -0.00032 0.00000 -0.00265 -0.00266 -1.02960 D39 1.05128 -0.00019 0.00000 -0.00046 -0.00048 1.05081 D40 -1.08122 0.00031 0.00000 0.00693 0.00694 -1.07429 D41 1.01459 0.00036 0.00000 0.00784 0.00784 1.02243 D42 3.09282 0.00049 0.00000 0.01002 0.01002 3.10284 D43 2.23343 -0.00109 0.00000 -0.12154 -0.12154 2.11189 Item Value Threshold Converged? Maximum Force 0.020838 0.000450 NO RMS Force 0.003902 0.000300 NO Maximum Displacement 0.194650 0.001800 NO RMS Displacement 0.041981 0.001200 NO Predicted change in Energy=-1.949816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702593 -2.183822 0.593019 2 1 0 -0.191987 -2.754313 0.352441 3 1 0 1.580827 -2.761420 0.310930 4 1 0 0.725671 -2.010785 1.668912 5 6 0 0.674347 -0.870994 -0.151936 6 1 0 0.774477 -1.003960 -1.228036 7 6 0 -0.569362 -0.025090 0.140956 8 1 0 -0.776329 -0.043658 1.214899 9 6 0 -0.503066 1.409885 -0.364739 10 1 0 -1.524831 1.703633 -0.606885 11 1 0 0.071770 1.443490 -1.292293 12 6 0 0.066844 2.391938 0.651418 13 1 0 1.094499 2.151250 0.916369 14 1 0 0.052940 3.403531 0.247391 15 1 0 -0.529634 2.388574 1.565108 16 8 0 1.846397 -0.117474 0.270996 17 8 0 2.481859 0.411548 -0.739447 18 1 0 -3.277512 -0.027722 -0.747631 19 8 0 -1.589906 -0.772444 -0.519602 20 8 0 -2.836965 -0.347351 0.046120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087939 0.000000 3 H 1.088342 1.773314 0.000000 4 H 1.089963 1.768622 1.771683 0.000000 5 C 1.509727 2.133500 2.147012 2.148778 0.000000 6 H 2.171056 2.548665 2.471291 3.067309 1.088897 7 C 2.546047 2.763295 3.484208 2.820416 1.532368 8 H 2.674742 2.903952 3.709390 2.516291 2.158051 9 C 3.909686 4.236940 4.711573 4.164915 2.575654 10 H 4.638264 4.750796 5.515813 4.903153 3.416441 11 H 4.136391 4.516222 4.746455 4.596557 2.649594 12 C 4.620083 5.161423 5.381931 4.566543 3.414845 13 H 4.364745 5.102706 4.973670 4.245573 3.232918 14 H 5.635603 6.163608 6.351779 5.638094 4.337876 15 H 4.834268 5.294701 5.705212 4.576126 3.875899 16 O 2.383649 3.333851 2.657550 2.606689 1.456147 17 O 3.417191 4.285364 3.461629 3.840845 2.292854 18 H 4.720948 4.262033 5.674250 5.079143 4.084501 19 O 2.912983 2.577294 3.833974 3.418330 2.296026 20 O 4.024946 3.589318 5.041303 4.253568 3.555663 6 7 8 9 10 6 H 0.000000 7 C 2.153655 0.000000 8 H 3.048788 1.093862 0.000000 9 C 2.864271 1.522917 2.163958 0.000000 10 H 3.606065 2.112030 2.632903 1.090379 0.000000 11 H 2.547143 2.149879 3.035933 1.091752 1.756870 12 C 3.945278 2.550952 2.638292 1.523746 2.142549 13 H 3.828347 2.847131 2.899438 2.177860 3.062932 14 H 4.703560 3.486263 3.675170 2.158349 2.471599 15 H 4.583847 2.802777 2.469668 2.163989 2.485380 16 O 2.044986 2.421020 2.788386 2.873493 3.930939 17 O 2.271021 3.205575 3.826548 3.169679 4.211962 18 H 4.195526 2.850205 3.179260 3.148153 2.467649 19 O 2.479069 1.427020 2.049763 2.442900 2.478469 20 O 3.885501 2.292350 2.388408 2.950215 2.520843 11 12 13 14 15 11 H 0.000000 12 C 2.162774 0.000000 13 H 2.534775 1.088212 0.000000 14 H 2.492537 1.089381 1.760847 0.000000 15 H 3.069138 1.091158 1.764934 1.762358 0.000000 16 O 2.833687 3.099787 2.475675 3.951521 3.687889 17 O 2.679379 3.418882 2.773637 3.978123 4.276529 18 H 3.698487 4.358533 5.160551 4.884206 4.328751 19 O 2.875514 3.758912 4.220904 4.552580 3.932204 20 O 3.668678 4.037598 4.738855 4.739322 3.887980 16 17 18 19 20 16 O 0.000000 17 O 1.305630 0.000000 18 H 5.224950 5.776104 0.000000 19 O 3.586393 4.246109 1.858661 0.000000 20 O 4.694390 5.429819 0.962437 1.433841 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 0.672585 -2.203248 0.574577 2 1 0 -0.233665 -2.755524 0.335176 3 1 0 1.538473 -2.795235 0.284269 4 1 0 0.704423 -2.037471 1.651389 5 6 0 0.664884 -0.885440 -0.162036 6 1 0 0.756973 -1.013438 -1.239456 7 6 0 -0.561373 -0.018491 0.142671 8 1 0 -0.763106 -0.040006 1.217554 9 6 0 -0.471047 1.418175 -0.354428 10 1 0 -1.488416 1.732340 -0.589348 11 1 0 0.099521 1.446977 -1.284774 12 6 0 0.122238 2.383052 0.664799 13 1 0 1.146599 2.121684 0.922822 14 1 0 0.125041 3.397262 0.267153 15 1 0 -0.469477 2.384974 1.581584 16 8 0 1.852893 -0.156467 0.259387 17 8 0 2.492849 0.367056 -0.751083 18 1 0 -3.273653 0.034701 -0.731616 19 8 0 -1.599016 -0.742607 -0.517131 20 8 0 -2.835029 -0.298051 0.057796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9600425 1.2703406 0.8708761 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 505.8401705938 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 = 505.8280171164 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.003420 -0.002467 0.006641 Ang= -0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858320794 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259033 -0.000609183 -0.000238688 2 1 0.000146260 -0.000177131 0.000146609 3 1 -0.000088347 -0.000300143 0.000185302 4 1 -0.000052815 -0.000077834 0.000046721 5 6 0.002403428 0.001876157 0.003250446 6 1 -0.000042871 -0.000176174 0.000002620 7 6 -0.000213456 -0.003258111 -0.003444986 8 1 -0.000052107 0.000042562 0.000187652 9 6 0.000162734 0.000565974 0.000209011 10 1 0.000219540 0.000628739 -0.000037247 11 1 -0.000312358 0.000021179 -0.000112039 12 6 -0.000228157 0.000921454 -0.000185567 13 1 -0.000390237 0.000423249 0.000107281 14 1 0.000160733 0.000125602 0.000342377 15 1 0.000064121 0.000063281 0.000070796 16 8 0.001225548 -0.000770949 -0.006443744 17 8 -0.000239089 -0.000391680 0.003797929 18 1 -0.001859308 0.000564049 0.001740240 19 8 -0.003198879 0.003017651 0.006391610 20 8 0.002554293 -0.002488692 -0.006016323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443744 RMS 0.001913700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006904502 RMS 0.001261476 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-1.95D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2731D-01 Trust test= 9.49D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00292 0.00298 0.00486 0.00529 Eigenvalues --- 0.00769 0.01158 0.03397 0.03842 0.03934 Eigenvalues --- 0.04799 0.04869 0.04985 0.05397 0.05582 Eigenvalues --- 0.05712 0.05831 0.07700 0.07885 0.08462 Eigenvalues --- 0.12301 0.15673 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16140 0.16526 0.16744 Eigenvalues --- 0.19160 0.19572 0.22014 0.23727 0.25037 Eigenvalues --- 0.28188 0.28878 0.29678 0.31131 0.33871 Eigenvalues --- 0.33961 0.34011 0.34109 0.34140 0.34225 Eigenvalues --- 0.34312 0.34365 0.34415 0.34884 0.36112 Eigenvalues --- 0.37436 0.41006 0.52475 0.58403 RFO step: Lambda=-7.24480395D-04 EMin= 2.29933900D-03 Quartic linear search produced a step of -0.03904. Iteration 1 RMS(Cart)= 0.03029452 RMS(Int)= 0.00033236 Iteration 2 RMS(Cart)= 0.00047830 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 -0.00006 0.00043 -0.00272 -0.00228 2.05362 R2 2.05667 0.00004 0.00046 -0.00259 -0.00213 2.05453 R3 2.05973 0.00003 0.00043 -0.00245 -0.00202 2.05771 R4 2.85297 0.00108 0.00084 -0.00154 -0.00070 2.85227 R5 2.05772 0.00001 0.00033 -0.00190 -0.00157 2.05615 R6 2.89576 0.00271 0.00109 0.00292 0.00400 2.89976 R7 2.75172 -0.00058 0.00101 -0.00746 -0.00646 2.74526 R8 2.06710 0.00019 0.00033 -0.00140 -0.00107 2.06603 R9 2.87790 0.00245 0.00096 0.00246 0.00342 2.88132 R10 2.69668 0.00024 0.00098 -0.00519 -0.00421 2.69247 R11 2.06052 -0.00003 0.00043 -0.00263 -0.00220 2.05832 R12 2.06311 -0.00007 0.00043 -0.00270 -0.00227 2.06084 R13 2.87946 0.00106 0.00086 -0.00155 -0.00068 2.87878 R14 2.05642 -0.00044 0.00042 -0.00367 -0.00326 2.05317 R15 2.05863 -0.00001 0.00049 -0.00290 -0.00241 2.05622 R16 2.06199 0.00002 0.00046 -0.00266 -0.00219 2.05980 R17 2.46728 -0.00321 0.00132 -0.01282 -0.01150 2.45579 R18 1.81874 -0.00040 0.00087 -0.00583 -0.00496 1.81378 R19 2.70957 -0.00286 0.00182 -0.01807 -0.01625 2.69332 A1 1.90490 -0.00034 -0.00013 -0.00105 -0.00118 1.90371 A2 1.89540 -0.00018 -0.00009 -0.00096 -0.00105 1.89435 A3 1.90868 0.00028 0.00009 0.00100 0.00109 1.90977 A4 1.89971 -0.00020 -0.00019 0.00005 -0.00014 1.89957 A5 1.92698 0.00046 0.00007 0.00254 0.00261 1.92959 A6 1.92774 -0.00003 0.00023 -0.00164 -0.00140 1.92634 A7 1.96030 0.00034 -0.00013 -0.00498 -0.00516 1.95515 A8 1.98329 -0.00105 0.00021 -0.00476 -0.00461 1.97869 A9 1.86671 -0.00062 -0.00013 0.00123 0.00109 1.86780 A10 1.90809 -0.00018 0.00010 -0.00493 -0.00488 1.90321 A11 1.85064 -0.00050 -0.00023 -0.00158 -0.00180 1.84885 A12 1.88820 0.00213 0.00016 0.01643 0.01660 1.90480 A13 1.90906 -0.00038 -0.00006 -0.00222 -0.00227 1.90679 A14 2.00573 0.00120 0.00044 0.00630 0.00673 2.01246 A15 1.77507 -0.00008 -0.00019 0.00482 0.00461 1.77969 A16 1.92863 -0.00046 -0.00004 -0.00501 -0.00504 1.92358 A17 1.88626 -0.00010 -0.00034 -0.00452 -0.00486 1.88140 A18 1.95077 -0.00021 0.00013 0.00075 0.00083 1.95160 A19 1.86167 0.00005 0.00000 0.00044 0.00046 1.86213 A20 1.91138 -0.00055 0.00009 0.00058 0.00064 1.91202 A21 1.98463 0.00145 0.00033 0.00566 0.00598 1.99061 A22 1.87175 0.00009 -0.00022 -0.00256 -0.00277 1.86897 A23 1.90176 -0.00107 -0.00021 -0.00867 -0.00888 1.89288 A24 1.92817 -0.00004 -0.00004 0.00384 0.00378 1.93195 A25 1.95306 0.00045 0.00018 0.00173 0.00191 1.95497 A26 1.92450 0.00046 0.00001 0.00287 0.00287 1.92737 A27 1.93048 -0.00003 0.00014 -0.00130 -0.00115 1.92932 A28 1.88361 -0.00043 -0.00012 -0.00132 -0.00145 1.88216 A29 1.88775 -0.00025 -0.00008 -0.00128 -0.00136 1.88639 A30 1.88225 -0.00025 -0.00014 -0.00086 -0.00100 1.88125 A31 1.95697 0.00511 0.00055 0.01629 0.01685 1.97382 A32 1.85886 0.00690 0.00041 0.02399 0.02441 1.88327 A33 1.74282 0.00469 0.00019 0.02689 0.02707 1.76989 D1 -1.17955 -0.00002 -0.00021 0.00492 0.00470 -1.17485 D2 0.99788 -0.00083 -0.00001 -0.00966 -0.00966 0.98822 D3 3.08027 0.00078 0.00022 0.00876 0.00898 3.08925 D4 0.91666 0.00002 -0.00026 0.00583 0.00556 0.92222 D5 3.09409 -0.00079 -0.00007 -0.00875 -0.00880 3.08529 D6 -1.10671 0.00082 0.00017 0.00967 0.00984 -1.09687 D7 3.01866 0.00004 -0.00029 0.00648 0.00618 3.02484 D8 -1.08709 -0.00076 -0.00010 -0.00810 -0.00819 -1.09528 D9 0.99530 0.00084 0.00013 0.01032 0.01045 1.00575 D10 0.75612 0.00012 -0.00029 0.02227 0.02197 0.77809 D11 2.93688 0.00010 -0.00006 0.01852 0.01845 2.95533 D12 -1.23577 0.00042 0.00020 0.02592 0.02612 -1.20965 D13 2.96134 -0.00037 -0.00024 0.00810 0.00787 2.96921 D14 -1.14108 -0.00039 0.00000 0.00435 0.00435 -1.13674 D15 0.96945 -0.00007 0.00026 0.01174 0.01203 0.98148 D16 -1.31397 0.00010 -0.00037 0.01251 0.01214 -1.30183 D17 0.86679 0.00008 -0.00013 0.00876 0.00861 0.87541 D18 2.97733 0.00040 0.00013 0.01616 0.01629 2.99362 D19 2.33834 0.00016 -0.00168 0.01659 0.01488 2.35322 D20 0.24317 0.00034 -0.00135 0.02257 0.02124 0.26441 D21 -1.80206 -0.00024 -0.00142 0.02104 0.01964 -1.78242 D22 2.60339 0.00011 -0.00041 -0.03311 -0.03352 2.56988 D23 0.58325 0.00025 -0.00020 -0.03063 -0.03083 0.55242 D24 -1.58314 -0.00032 -0.00047 -0.04023 -0.04069 -1.62383 D25 -1.50930 0.00014 -0.00018 -0.03535 -0.03553 -1.54484 D26 2.75374 0.00028 0.00003 -0.03287 -0.03285 2.72089 D27 0.58735 -0.00029 -0.00024 -0.04246 -0.04271 0.54464 D28 0.59206 -0.00043 -0.00055 -0.04400 -0.04455 0.54752 D29 -1.42808 -0.00029 -0.00034 -0.04152 -0.04186 -1.46994 D30 2.68872 -0.00086 -0.00061 -0.05111 -0.05172 2.63699 D31 2.80877 -0.00054 -0.00076 0.00289 0.00213 2.81090 D32 0.80000 -0.00004 -0.00047 0.00490 0.00443 0.80443 D33 -1.32594 0.00073 -0.00028 0.01372 0.01344 -1.31250 D34 1.08300 0.00000 0.00007 0.00600 0.00608 1.08908 D35 -3.10347 0.00007 0.00004 0.00742 0.00747 -3.09600 D36 -1.02306 0.00003 -0.00005 0.00735 0.00732 -1.01574 D37 -3.12632 0.00024 0.00014 0.00415 0.00428 -3.12204 D38 -1.02960 0.00031 0.00010 0.00557 0.00567 -1.02393 D39 1.05081 0.00028 0.00002 0.00551 0.00552 1.05633 D40 -1.07429 -0.00031 -0.00027 -0.00193 -0.00222 -1.07650 D41 1.02243 -0.00024 -0.00031 -0.00051 -0.00083 1.02160 D42 3.10284 -0.00028 -0.00039 -0.00058 -0.00098 3.10186 D43 2.11189 -0.00013 0.00474 -0.05550 -0.05076 2.06113 Item Value Threshold Converged? Maximum Force 0.006905 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.097970 0.001800 NO RMS Displacement 0.030376 0.001200 NO Predicted change in Energy=-3.722976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696837 -2.196644 0.582270 2 1 0 -0.206995 -2.750675 0.343265 3 1 0 1.562621 -2.788410 0.295455 4 1 0 0.726062 -2.029236 1.657822 5 6 0 0.687613 -0.879327 -0.154440 6 1 0 0.776166 -1.013106 -1.230613 7 6 0 -0.550972 -0.023907 0.143580 8 1 0 -0.744930 -0.032954 1.219496 9 6 0 -0.490769 1.410878 -0.368825 10 1 0 -1.509279 1.691344 -0.634092 11 1 0 0.100270 1.446842 -1.284617 12 6 0 0.035225 2.412860 0.651008 13 1 0 1.059468 2.197521 0.942581 14 1 0 0.010122 3.420555 0.241257 15 1 0 -0.581478 2.403381 1.549720 16 8 0 1.877398 -0.154070 0.256461 17 8 0 2.513112 0.387938 -0.738987 18 1 0 -3.272237 0.003603 -0.713085 19 8 0 -1.585231 -0.770117 -0.491644 20 8 0 -2.830372 -0.351658 0.061374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086731 0.000000 3 H 1.087213 1.770663 0.000000 4 H 1.088894 1.766106 1.769808 0.000000 5 C 1.509355 2.133067 2.147706 2.146639 0.000000 6 H 2.166473 2.542212 2.469636 3.062366 1.088066 7 C 2.543671 2.755623 3.483219 2.818703 1.534487 8 H 2.676995 2.905712 3.710954 2.518151 2.157829 9 C 3.915253 4.231562 4.721408 4.174009 2.584489 10 H 4.632811 4.731036 5.510791 4.908394 3.415370 11 H 4.137167 4.512600 4.751048 4.597029 2.652043 12 C 4.657251 5.178365 5.432547 4.606858 3.451500 13 H 4.423801 5.142738 5.052865 4.299791 3.287663 14 H 5.669285 6.175890 6.400346 5.676217 4.370876 15 H 4.871373 5.306606 5.755435 4.622709 3.910361 16 O 2.381594 3.330854 2.653367 2.608761 1.452731 17 O 3.424127 4.291985 3.473138 3.844603 2.297848 18 H 4.719383 4.254131 5.673476 5.073462 4.095370 19 O 2.897604 2.553276 3.821257 3.398185 2.300316 20 O 4.014537 3.566070 5.029010 4.243953 3.563878 6 7 8 9 10 6 H 0.000000 7 C 2.151329 0.000000 8 H 3.045893 1.093296 0.000000 9 C 2.867664 1.524726 2.161484 0.000000 10 H 3.590702 2.113105 2.644470 1.089215 0.000000 11 H 2.551684 2.151038 3.028984 1.090548 1.753172 12 C 3.978282 2.557135 2.629416 1.523383 2.134844 13 H 3.887307 2.857737 2.882283 2.177574 3.056235 14 H 4.733980 3.491229 3.667940 2.159142 2.462719 15 H 4.609319 2.805331 2.464040 2.161968 2.477266 16 O 2.040109 2.434474 2.796196 2.906589 3.958310 17 O 2.285082 3.215144 3.824610 3.194797 4.229598 18 H 4.206078 2.853054 3.181742 3.136160 2.441870 19 O 2.486225 1.424792 2.043897 2.443291 2.466749 20 O 3.887654 2.304310 2.406634 2.960632 2.530378 11 12 13 14 15 11 H 0.000000 12 C 2.164270 0.000000 13 H 2.538501 1.086489 0.000000 14 H 2.496389 1.088106 1.757496 0.000000 15 H 3.068095 1.089998 1.761732 1.759746 0.000000 16 O 2.845351 3.184085 2.582586 4.032976 3.776128 17 O 2.690872 3.488885 2.866242 4.052481 4.344729 18 H 3.712599 4.313301 5.130124 4.833240 4.256689 19 O 2.895622 3.750050 4.225910 4.543570 3.904584 20 O 3.692554 4.025155 4.733465 4.725500 3.855248 16 17 18 19 20 16 O 0.000000 17 O 1.299547 0.000000 18 H 5.242482 5.798158 0.000000 19 O 3.595689 4.265992 1.869135 0.000000 20 O 4.715952 5.453476 0.959812 1.425241 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 0.720165 -2.188542 0.570770 2 1 0 -0.176316 -2.751712 0.325522 3 1 0 1.593782 -2.768789 0.284173 4 1 0 0.743474 -2.026387 1.647271 5 6 0 0.698451 -0.867616 -0.159185 6 1 0 0.792525 -0.994782 -1.235692 7 6 0 -0.551026 -0.028093 0.138571 8 1 0 -0.748847 -0.044956 1.213690 9 6 0 -0.505506 1.409928 -0.366219 10 1 0 -1.526199 1.680002 -0.633867 11 1 0 0.088464 1.457454 -1.279585 12 6 0 0.005102 2.412607 0.660724 13 1 0 1.030678 2.207586 0.955034 14 1 0 -0.030123 3.422057 0.256069 15 1 0 -0.614771 2.391357 1.557050 16 8 0 1.878251 -0.130827 0.259911 17 8 0 2.511340 0.423630 -0.730340 18 1 0 -3.269239 -0.027525 -0.728166 19 8 0 -1.574240 -0.782877 -0.504366 20 8 0 -2.826169 -0.381677 0.046111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9446642 1.2642488 0.8626910 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 504.9841639834 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 = 504.9720283419 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.001053 0.003157 -0.014068 Ang= 1.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858580685 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013860 -0.000199610 0.000308974 2 1 -0.000479902 -0.000356980 -0.000107992 3 1 0.000615807 -0.000459846 -0.000088540 4 1 0.000043059 -0.000066127 0.000854116 5 6 0.000319332 0.000607803 -0.000686151 6 1 -0.000039516 -0.000239665 -0.000985341 7 6 -0.000887322 -0.000061707 0.000155180 8 1 0.000235868 0.000114769 0.000987030 9 6 0.000232183 0.000268178 0.000066780 10 1 -0.000725285 0.000322375 -0.000511213 11 1 0.000336630 0.000257226 -0.000585348 12 6 -0.000122190 -0.000317365 -0.000293252 13 1 0.001324513 -0.000423755 0.000312374 14 1 0.000127916 0.000748452 -0.000274584 15 1 -0.000363575 -0.000005907 0.000684522 16 8 -0.001155976 -0.000226944 0.001829872 17 8 0.000473210 0.000943518 -0.001243393 18 1 -0.000780610 0.001033125 -0.001931524 19 8 -0.001124600 -0.000647616 -0.000172645 20 8 0.001956599 -0.001289926 0.001681135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956599 RMS 0.000747611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300444 RMS 0.000626168 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.60D-04 DEPred=-3.72D-04 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.4853D-01 4.6499D-01 Trust test= 6.98D-01 RLast= 1.55D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00298 0.00345 0.00477 0.00488 Eigenvalues --- 0.00733 0.01157 0.03406 0.03705 0.04126 Eigenvalues --- 0.04796 0.04825 0.05096 0.05383 0.05571 Eigenvalues --- 0.05702 0.05826 0.07682 0.07934 0.08505 Eigenvalues --- 0.12405 0.14985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16040 0.16688 0.17459 Eigenvalues --- 0.19219 0.20140 0.21795 0.24943 0.25330 Eigenvalues --- 0.28637 0.28872 0.29597 0.30579 0.33889 Eigenvalues --- 0.33961 0.34006 0.34111 0.34140 0.34216 Eigenvalues --- 0.34305 0.34380 0.34418 0.35831 0.36489 Eigenvalues --- 0.37567 0.40900 0.54088 0.59713 RFO step: Lambda=-2.02789910D-04 EMin= 2.31554765D-03 Quartic linear search produced a step of -0.22054. Iteration 1 RMS(Cart)= 0.03374907 RMS(Int)= 0.00064190 Iteration 2 RMS(Cart)= 0.00071547 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 0.00060 0.00050 0.00016 0.00066 2.05429 R2 2.05453 0.00076 0.00047 0.00060 0.00107 2.05560 R3 2.05771 0.00084 0.00045 0.00082 0.00127 2.05898 R4 2.85227 0.00142 0.00016 0.00320 0.00336 2.85562 R5 2.05615 0.00100 0.00035 0.00141 0.00175 2.05790 R6 2.89976 -0.00015 -0.00088 0.00163 0.00075 2.90051 R7 2.74526 -0.00004 0.00142 -0.00342 -0.00200 2.74327 R8 2.06603 0.00093 0.00024 0.00154 0.00177 2.06781 R9 2.88132 0.00103 -0.00075 0.00447 0.00372 2.88503 R10 2.69247 0.00063 0.00093 -0.00098 -0.00005 2.69242 R11 2.05832 0.00089 0.00048 0.00085 0.00133 2.05965 R12 2.06084 0.00068 0.00050 0.00036 0.00086 2.06170 R13 2.87878 0.00062 0.00015 0.00127 0.00142 2.88020 R14 2.05317 0.00142 0.00072 0.00147 0.00218 2.05535 R15 2.05622 0.00079 0.00053 0.00053 0.00106 2.05728 R16 2.05980 0.00077 0.00048 0.00059 0.00108 2.06088 R17 2.45579 0.00158 0.00254 -0.00397 -0.00144 2.45435 R18 1.81378 0.00230 0.00109 0.00078 0.00187 1.81565 R19 2.69332 -0.00120 0.00358 -0.01088 -0.00729 2.68602 A1 1.90371 -0.00006 0.00026 -0.00096 -0.00070 1.90301 A2 1.89435 -0.00012 0.00023 -0.00099 -0.00076 1.89359 A3 1.90977 0.00003 -0.00024 0.00072 0.00048 1.91025 A4 1.89957 -0.00018 0.00003 -0.00099 -0.00096 1.89861 A5 1.92959 0.00008 -0.00058 0.00166 0.00109 1.93068 A6 1.92634 0.00025 0.00031 0.00049 0.00080 1.92714 A7 1.95515 -0.00028 0.00114 -0.00007 0.00108 1.95622 A8 1.97869 0.00083 0.00102 -0.00016 0.00087 1.97955 A9 1.86780 0.00040 -0.00024 0.00056 0.00031 1.86811 A10 1.90321 0.00003 0.00108 -0.00115 -0.00006 1.90314 A11 1.84885 0.00044 0.00040 0.00179 0.00218 1.85103 A12 1.90480 -0.00148 -0.00366 -0.00081 -0.00447 1.90033 A13 1.90679 0.00029 0.00050 -0.00429 -0.00383 1.90297 A14 2.01246 -0.00167 -0.00148 -0.00482 -0.00633 2.00613 A15 1.77969 0.00040 -0.00102 0.00450 0.00351 1.78319 A16 1.92358 0.00031 0.00111 -0.00326 -0.00219 1.92139 A17 1.88140 -0.00012 0.00107 0.00275 0.00382 1.88522 A18 1.95160 0.00087 -0.00018 0.00604 0.00588 1.95748 A19 1.86213 0.00044 -0.00010 0.00525 0.00514 1.86727 A20 1.91202 0.00050 -0.00014 -0.00049 -0.00064 1.91138 A21 1.99061 -0.00116 -0.00132 -0.00112 -0.00244 1.98816 A22 1.86897 -0.00029 0.00061 -0.00213 -0.00152 1.86746 A23 1.89288 0.00064 0.00196 0.00135 0.00331 1.89619 A24 1.93195 -0.00006 -0.00083 -0.00262 -0.00345 1.92850 A25 1.95497 -0.00029 -0.00042 -0.00085 -0.00127 1.95370 A26 1.92737 0.00016 -0.00063 0.00246 0.00183 1.92920 A27 1.92932 0.00013 0.00025 0.00020 0.00045 1.92978 A28 1.88216 0.00002 0.00032 -0.00103 -0.00071 1.88145 A29 1.88639 0.00003 0.00030 -0.00101 -0.00071 1.88568 A30 1.88125 -0.00003 0.00022 0.00018 0.00040 1.88164 A31 1.97382 -0.00030 -0.00372 0.00774 0.00403 1.97784 A32 1.88327 -0.00056 -0.00538 0.01082 0.00544 1.88870 A33 1.76989 -0.00041 -0.00597 0.01197 0.00600 1.77589 D1 -1.17485 0.00007 -0.00104 0.00412 0.00308 -1.17176 D2 0.98822 0.00054 0.00213 0.00240 0.00453 0.99275 D3 3.08925 -0.00054 -0.00198 0.00168 -0.00030 3.08894 D4 0.92222 0.00006 -0.00123 0.00443 0.00320 0.92543 D5 3.08529 0.00053 0.00194 0.00271 0.00465 3.08994 D6 -1.09687 -0.00055 -0.00217 0.00199 -0.00018 -1.09705 D7 3.02484 0.00005 -0.00136 0.00459 0.00323 3.02807 D8 -1.09528 0.00052 0.00181 0.00287 0.00468 -1.09060 D9 1.00575 -0.00056 -0.00230 0.00215 -0.00016 1.00559 D10 0.77809 0.00013 -0.00484 -0.00068 -0.00553 0.77255 D11 2.95533 -0.00048 -0.00407 -0.01218 -0.01623 2.93909 D12 -1.20965 -0.00003 -0.00576 -0.00426 -0.01003 -1.21967 D13 2.96921 0.00040 -0.00174 -0.00178 -0.00353 2.96568 D14 -1.13674 -0.00021 -0.00096 -0.01328 -0.01423 -1.15097 D15 0.98148 0.00023 -0.00265 -0.00537 -0.00802 0.97345 D16 -1.30183 0.00012 -0.00268 -0.00073 -0.00341 -1.30524 D17 0.87541 -0.00049 -0.00190 -0.01222 -0.01411 0.86130 D18 2.99362 -0.00004 -0.00359 -0.00431 -0.00790 2.98572 D19 2.35322 0.00021 -0.00328 0.03864 0.03536 2.38858 D20 0.26441 0.00011 -0.00468 0.03752 0.03283 0.29724 D21 -1.78242 0.00058 -0.00433 0.03831 0.03397 -1.74845 D22 2.56988 0.00034 0.00739 0.03675 0.04413 2.61401 D23 0.55242 0.00019 0.00680 0.03668 0.04347 0.59589 D24 -1.62383 0.00074 0.00897 0.04136 0.05033 -1.57350 D25 -1.54484 -0.00030 0.00784 0.02460 0.03244 -1.51240 D26 2.72089 -0.00045 0.00724 0.02453 0.03178 2.75267 D27 0.54464 0.00010 0.00942 0.02921 0.03863 0.58328 D28 0.54752 0.00032 0.00982 0.02982 0.03965 0.58717 D29 -1.46994 0.00017 0.00923 0.02975 0.03899 -1.43095 D30 2.63699 0.00073 0.01141 0.03443 0.04584 2.68284 D31 2.81090 0.00059 -0.00047 0.00274 0.00226 2.81316 D32 0.80443 0.00013 -0.00098 0.00444 0.00347 0.80790 D33 -1.31250 -0.00071 -0.00296 0.00293 -0.00003 -1.31254 D34 1.08908 -0.00021 -0.00134 -0.00744 -0.00878 1.08030 D35 -3.09600 -0.00027 -0.00165 -0.00763 -0.00928 -3.10528 D36 -1.01574 -0.00013 -0.00161 -0.00572 -0.00733 -1.02307 D37 -3.12204 0.00007 -0.00094 -0.00059 -0.00153 -3.12357 D38 -1.02393 0.00000 -0.00125 -0.00078 -0.00203 -1.02597 D39 1.05633 0.00015 -0.00122 0.00114 -0.00008 1.05625 D40 -1.07650 0.00006 0.00049 -0.00386 -0.00337 -1.07987 D41 1.02160 0.00000 0.00018 -0.00405 -0.00387 1.01773 D42 3.10186 0.00014 0.00022 -0.00213 -0.00192 3.09995 D43 2.06113 -0.00046 0.01119 -0.08903 -0.07784 1.98329 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.123322 0.001800 NO RMS Displacement 0.033692 0.001200 NO Predicted change in Energy=-1.244844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704190 -2.189698 0.593943 2 1 0 -0.189448 -2.759122 0.351217 3 1 0 1.581159 -2.770844 0.317440 4 1 0 0.722534 -2.017169 1.669604 5 6 0 0.680676 -0.874880 -0.150516 6 1 0 0.776388 -1.011919 -1.226605 7 6 0 -0.569798 -0.032833 0.137811 8 1 0 -0.768106 -0.045355 1.213853 9 6 0 -0.507200 1.406584 -0.367120 10 1 0 -1.528062 1.705300 -0.604891 11 1 0 0.060468 1.441842 -1.298139 12 6 0 0.065630 2.391919 0.644793 13 1 0 1.093775 2.153194 0.907281 14 1 0 0.051062 3.403649 0.243067 15 1 0 -0.526375 2.388132 1.560684 16 8 0 1.855002 -0.129642 0.265342 17 8 0 2.469454 0.453197 -0.719338 18 1 0 -3.258718 0.038108 -0.731344 19 8 0 -1.593546 -0.784639 -0.507701 20 8 0 -2.846456 -0.381006 0.028606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087082 0.000000 3 H 1.087777 1.770968 0.000000 4 H 1.089564 1.766451 1.770201 0.000000 5 C 1.511131 2.135233 2.150472 2.149282 0.000000 6 H 2.169510 2.544618 2.474985 3.066180 1.088994 7 C 2.546207 2.760953 3.486487 2.820302 1.534882 8 H 2.673977 2.905773 3.708220 2.513517 2.156058 9 C 3.914633 4.239113 4.720251 4.169242 2.581288 10 H 4.646629 4.757846 5.527551 4.908695 3.426706 11 H 4.145170 4.520059 4.761231 4.605496 2.658740 12 C 4.626182 5.165701 5.390557 4.574037 3.418007 13 H 4.371575 5.107516 4.983132 4.255689 3.234010 14 H 5.642272 6.168411 6.361690 5.645455 4.342481 15 H 4.837913 5.298165 5.709850 4.580209 3.877167 16 O 2.382474 3.331864 2.655872 2.610977 1.451675 17 O 3.438860 4.305211 3.501202 3.855060 2.299364 18 H 4.735414 4.291486 5.693379 5.083215 4.085307 19 O 2.909880 2.570568 3.834661 3.409401 2.303869 20 O 4.024681 3.580392 5.039695 4.255301 3.566042 6 7 8 9 10 6 H 0.000000 7 C 2.152314 0.000000 8 H 3.045578 1.094235 0.000000 9 C 2.869751 1.526694 2.162331 0.000000 10 H 3.616669 2.119194 2.636315 1.089919 0.000000 11 H 2.557069 2.152638 3.034534 1.091003 1.753120 12 C 3.948850 2.557385 2.638039 1.524135 2.138459 13 H 3.830423 2.852766 2.897276 2.178221 3.059624 14 H 4.709913 3.493702 3.675472 2.161540 2.469221 15 H 4.585468 2.808473 2.469936 2.163384 2.481803 16 O 2.041501 2.430081 2.790605 2.887906 3.945813 17 O 2.295725 3.194993 3.803627 3.145389 4.190584 18 H 4.198800 2.826792 3.161314 3.094549 2.406385 19 O 2.486979 1.424766 2.047349 2.449768 2.492695 20 O 3.885692 2.305715 2.415990 2.970554 2.547971 11 12 13 14 15 11 H 0.000000 12 C 2.162790 0.000000 13 H 2.537247 1.087645 0.000000 14 H 2.494814 1.088667 1.758428 0.000000 15 H 3.068015 1.090568 1.762673 1.760916 0.000000 16 O 2.852085 3.115141 2.490560 3.967221 3.699737 17 O 2.667516 3.376073 2.725504 3.934465 4.232902 18 H 3.648111 4.299473 5.109097 4.819854 4.271030 19 O 2.884054 3.764521 4.225485 4.561814 3.934913 20 O 3.678754 4.068051 4.766514 4.771291 3.924049 16 17 18 19 20 16 O 0.000000 17 O 1.298786 0.000000 18 H 5.212644 5.743204 0.000000 19 O 3.594315 4.252645 1.870755 0.000000 20 O 4.714121 5.432698 0.960802 1.421382 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 0.629755 -2.222773 0.563351 2 1 0 -0.288226 -2.753173 0.323069 3 1 0 1.480101 -2.835714 0.272706 4 1 0 0.664584 -2.062654 1.640523 5 6 0 0.652644 -0.900174 -0.167213 6 1 0 0.733199 -1.029414 -1.245506 7 6 0 -0.560269 -0.011666 0.141427 8 1 0 -0.749361 -0.027731 1.219081 9 6 0 -0.444194 1.429396 -0.349144 10 1 0 -1.454257 1.771447 -0.574307 11 1 0 0.116147 1.451772 -1.284988 12 6 0 0.176842 2.380006 0.667538 13 1 0 1.196820 2.097337 0.917968 14 1 0 0.199497 3.395749 0.276454 15 1 0 -0.406681 2.390214 1.588807 16 8 0 1.859696 -0.207251 0.245392 17 8 0 2.488374 0.360925 -0.738877 18 1 0 -3.251754 0.176637 -0.701901 19 8 0 -1.619174 -0.714744 -0.502279 20 8 0 -2.849989 -0.266830 0.049805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565621 1.2698517 0.8673644 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 505.7535508827 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 = 505.7413668357 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.003639 -0.004104 0.022676 Ang= -2.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858652769 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184979 0.000332791 0.000153636 2 1 -0.000369457 -0.000120282 -0.000168073 3 1 0.000333284 -0.000171810 -0.000107923 4 1 0.000022787 0.000025760 0.000381758 5 6 -0.000199702 0.000115696 -0.001166710 6 1 0.000023424 -0.000269862 -0.000421122 7 6 -0.000159285 0.000789246 0.000756771 8 1 -0.000229107 0.000118149 0.000315657 9 6 0.000162612 -0.000354078 -0.000197986 10 1 -0.000545149 0.000185469 -0.000052234 11 1 0.000113844 -0.000029676 -0.000411656 12 6 -0.000001125 -0.000111818 0.000328862 13 1 0.000048308 0.000221485 0.000141650 14 1 -0.000093194 0.000328929 -0.000243028 15 1 -0.000217284 0.000071896 0.000399419 16 8 -0.000134961 -0.001483025 0.002716314 17 8 0.000562950 0.000624458 -0.002024497 18 1 -0.000284107 0.000622254 -0.001350569 19 8 0.000579557 -0.000429378 -0.000939398 20 8 0.000201627 -0.000466202 0.001889128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716314 RMS 0.000669710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082325 RMS 0.000494468 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.21D-05 DEPred=-1.24D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4853D-01 4.8725D-01 Trust test= 5.79D-01 RLast= 1.62D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00298 0.00368 0.00442 0.00487 Eigenvalues --- 0.00746 0.01159 0.03488 0.03970 0.04395 Eigenvalues --- 0.04777 0.04821 0.05075 0.05396 0.05580 Eigenvalues --- 0.05693 0.05819 0.07786 0.07915 0.08480 Eigenvalues --- 0.12387 0.15772 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16018 0.16092 0.16839 0.17446 Eigenvalues --- 0.19416 0.21325 0.23807 0.24758 0.27426 Eigenvalues --- 0.28663 0.28898 0.29695 0.31258 0.33888 Eigenvalues --- 0.33960 0.34005 0.34126 0.34141 0.34236 Eigenvalues --- 0.34323 0.34413 0.34640 0.35241 0.36054 Eigenvalues --- 0.37541 0.40442 0.53339 0.60819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.06726380D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68368 0.31632 Iteration 1 RMS(Cart)= 0.01697566 RMS(Int)= 0.00011774 Iteration 2 RMS(Cart)= 0.00014186 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00040 -0.00021 0.00120 0.00099 2.05527 R2 2.05560 0.00039 -0.00034 0.00137 0.00103 2.05663 R3 2.05898 0.00038 -0.00040 0.00145 0.00105 2.06003 R4 2.85562 0.00007 -0.00106 0.00195 0.00089 2.85651 R5 2.05790 0.00045 -0.00055 0.00177 0.00122 2.05912 R6 2.90051 0.00099 -0.00024 0.00226 0.00202 2.90253 R7 2.74327 0.00010 0.00063 -0.00034 0.00030 2.74356 R8 2.06781 0.00035 -0.00056 0.00159 0.00103 2.06883 R9 2.88503 0.00028 -0.00118 0.00232 0.00114 2.88617 R10 2.69242 -0.00003 0.00002 0.00029 0.00031 2.69272 R11 2.05965 0.00057 -0.00042 0.00182 0.00140 2.06105 R12 2.06170 0.00041 -0.00027 0.00131 0.00104 2.06274 R13 2.88020 0.00064 -0.00045 0.00212 0.00167 2.88187 R14 2.05535 0.00003 -0.00069 0.00140 0.00071 2.05606 R15 2.05728 0.00040 -0.00034 0.00140 0.00107 2.05835 R16 2.06088 0.00045 -0.00034 0.00149 0.00115 2.06203 R17 2.45435 0.00208 0.00045 0.00210 0.00255 2.45690 R18 1.81565 0.00146 -0.00059 0.00294 0.00235 1.81801 R19 2.68602 0.00032 0.00231 -0.00198 0.00032 2.68635 A1 1.90301 0.00009 0.00022 -0.00007 0.00015 1.90317 A2 1.89359 0.00005 0.00024 -0.00011 0.00013 1.89372 A3 1.91025 -0.00018 -0.00015 -0.00052 -0.00067 1.90958 A4 1.89861 -0.00001 0.00030 -0.00045 -0.00014 1.89846 A5 1.93068 -0.00004 -0.00034 0.00024 -0.00010 1.93057 A6 1.92714 0.00009 -0.00025 0.00090 0.00064 1.92778 A7 1.95622 0.00018 -0.00034 -0.00012 -0.00046 1.95576 A8 1.97955 -0.00045 -0.00027 -0.00076 -0.00103 1.97852 A9 1.86811 -0.00064 -0.00010 -0.00226 -0.00236 1.86575 A10 1.90314 0.00000 0.00002 0.00082 0.00084 1.90399 A11 1.85103 -0.00007 -0.00069 0.00175 0.00106 1.85209 A12 1.90033 0.00102 0.00141 0.00072 0.00213 1.90246 A13 1.90297 -0.00005 0.00121 0.00084 0.00205 1.90502 A14 2.00613 0.00152 0.00200 0.00097 0.00297 2.00910 A15 1.78319 -0.00109 -0.00111 -0.00331 -0.00442 1.77877 A16 1.92139 -0.00050 0.00069 -0.00047 0.00023 1.92162 A17 1.88522 0.00036 -0.00121 0.00164 0.00043 1.88566 A18 1.95748 -0.00028 -0.00186 0.00030 -0.00156 1.95593 A19 1.86727 -0.00014 -0.00163 0.00056 -0.00106 1.86621 A20 1.91138 -0.00018 0.00020 0.00083 0.00103 1.91241 A21 1.98816 0.00048 0.00077 -0.00011 0.00067 1.98883 A22 1.86746 0.00007 0.00048 -0.00106 -0.00058 1.86688 A23 1.89619 -0.00040 -0.00105 -0.00099 -0.00203 1.89416 A24 1.92850 0.00014 0.00109 0.00066 0.00175 1.93025 A25 1.95370 0.00042 0.00040 0.00101 0.00141 1.95511 A26 1.92920 -0.00030 -0.00058 -0.00060 -0.00118 1.92802 A27 1.92978 0.00007 -0.00014 0.00060 0.00046 1.93023 A28 1.88145 -0.00006 0.00022 -0.00053 -0.00031 1.88114 A29 1.88568 -0.00017 0.00023 -0.00037 -0.00015 1.88553 A30 1.88164 0.00002 -0.00013 -0.00017 -0.00030 1.88135 A31 1.97784 -0.00168 -0.00127 -0.00286 -0.00413 1.97371 A32 1.88870 -0.00078 -0.00172 -0.00055 -0.00227 1.88643 A33 1.77589 -0.00070 -0.00190 -0.00120 -0.00310 1.77279 D1 -1.17176 -0.00004 -0.00098 0.00160 0.00063 -1.17113 D2 0.99275 -0.00024 -0.00143 0.00201 0.00058 0.99333 D3 3.08894 0.00032 0.00010 0.00091 0.00101 3.08996 D4 0.92543 -0.00007 -0.00101 0.00134 0.00032 0.92575 D5 3.08994 -0.00027 -0.00147 0.00175 0.00028 3.09021 D6 -1.09705 0.00030 0.00006 0.00065 0.00071 -1.09635 D7 3.02807 -0.00005 -0.00102 0.00152 0.00050 3.02857 D8 -1.09060 -0.00025 -0.00148 0.00193 0.00045 -1.09015 D9 1.00559 0.00032 0.00005 0.00083 0.00088 1.00647 D10 0.77255 -0.00029 0.00175 -0.00859 -0.00684 0.76571 D11 2.93909 0.00011 0.00513 -0.00784 -0.00271 2.93639 D12 -1.21967 -0.00016 0.00317 -0.00920 -0.00603 -1.22570 D13 2.96568 -0.00037 0.00112 -0.00867 -0.00755 2.95813 D14 -1.15097 0.00003 0.00450 -0.00792 -0.00342 -1.15439 D15 0.97345 -0.00024 0.00254 -0.00928 -0.00674 0.96671 D16 -1.30524 0.00010 0.00108 -0.00575 -0.00467 -1.30991 D17 0.86130 0.00051 0.00446 -0.00500 -0.00054 0.86076 D18 2.98572 0.00023 0.00250 -0.00636 -0.00386 2.98186 D19 2.38858 0.00001 -0.01119 0.01351 0.00233 2.39091 D20 0.29724 0.00016 -0.01038 0.01390 0.00351 0.30076 D21 -1.74845 -0.00032 -0.01075 0.01164 0.00089 -1.74755 D22 2.61401 -0.00050 -0.01396 -0.00828 -0.02224 2.59177 D23 0.59589 -0.00041 -0.01375 -0.00776 -0.02151 0.57438 D24 -1.57350 -0.00080 -0.01592 -0.00919 -0.02511 -1.59861 D25 -1.51240 0.00016 -0.01026 -0.00682 -0.01708 -1.52948 D26 2.75267 0.00025 -0.01005 -0.00630 -0.01635 2.73632 D27 0.58328 -0.00014 -0.01222 -0.00773 -0.01995 0.56332 D28 0.58717 0.00009 -0.01254 -0.00487 -0.01741 0.56976 D29 -1.43095 0.00018 -0.01233 -0.00435 -0.01668 -1.44763 D30 2.68284 -0.00021 -0.01450 -0.00578 -0.02028 2.66256 D31 2.81316 -0.00050 -0.00072 -0.00063 -0.00134 2.81181 D32 0.80790 -0.00008 -0.00110 -0.00069 -0.00179 0.80611 D33 -1.31254 0.00048 0.00001 -0.00140 -0.00138 -1.31392 D34 1.08030 0.00018 0.00278 0.00051 0.00329 1.08358 D35 -3.10528 0.00018 0.00294 0.00010 0.00303 -3.10225 D36 -1.02307 0.00006 0.00232 -0.00011 0.00221 -1.02086 D37 -3.12357 0.00003 0.00048 0.00047 0.00095 -3.12262 D38 -1.02597 0.00002 0.00064 0.00005 0.00070 -1.02527 D39 1.05625 -0.00009 0.00003 -0.00016 -0.00013 1.05612 D40 -1.07987 -0.00005 0.00107 -0.00102 0.00004 -1.07983 D41 1.01773 -0.00005 0.00122 -0.00143 -0.00021 1.01752 D42 3.09995 -0.00017 0.00061 -0.00164 -0.00104 3.09891 D43 1.98329 -0.00012 0.02462 -0.05436 -0.02973 1.95356 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.061094 0.001800 NO RMS Displacement 0.016989 0.001200 NO Predicted change in Energy=-4.537141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704999 -2.193502 0.594956 2 1 0 -0.193192 -2.759799 0.359492 3 1 0 1.578082 -2.780125 0.315586 4 1 0 0.730530 -2.016755 1.670350 5 6 0 0.682920 -0.881592 -0.155607 6 1 0 0.771193 -1.024576 -1.232210 7 6 0 -0.563140 -0.032879 0.137937 8 1 0 -0.760154 -0.044647 1.214779 9 6 0 -0.500979 1.406635 -0.368590 10 1 0 -1.520909 1.698472 -0.621795 11 1 0 0.079720 1.444588 -1.292082 12 6 0 0.047856 2.398688 0.651359 13 1 0 1.074316 2.170542 0.930852 14 1 0 0.030167 3.409866 0.246844 15 1 0 -0.558705 2.391742 1.558391 16 8 0 1.864680 -0.142757 0.251063 17 8 0 2.472757 0.433599 -0.743127 18 1 0 -3.239741 0.067878 -0.718274 19 8 0 -1.588767 -0.783322 -0.506534 20 8 0 -2.839003 -0.377240 0.034597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087604 0.000000 3 H 1.088323 1.771934 0.000000 4 H 1.090121 1.767406 1.771006 0.000000 5 C 1.511602 2.135547 2.151224 2.150576 0.000000 6 H 2.170094 2.544514 2.475620 3.067723 1.089638 7 C 2.546632 2.760804 3.487657 2.820928 1.535952 8 H 2.673656 2.902587 3.709277 2.513741 2.158912 9 C 3.917115 4.240755 4.724357 4.170550 2.585142 10 H 4.645709 4.754149 5.526324 4.911804 3.425043 11 H 4.145791 4.525378 4.762130 4.602222 2.658296 12 C 4.639313 5.172357 5.410586 4.582633 3.437257 13 H 4.392505 5.122624 5.014123 4.265970 3.263296 14 H 5.654584 6.174734 6.380968 5.653768 4.359434 15 H 4.852795 5.301824 5.732245 4.594509 3.897966 16 O 2.380899 3.330991 2.653679 2.610084 1.451831 17 O 3.437601 4.303585 3.499906 3.855445 2.297482 18 H 4.732799 4.294041 5.691344 5.080774 4.074967 19 O 2.909167 2.569843 3.833019 3.411645 2.300733 20 O 4.021537 3.575256 5.036213 4.255028 3.562933 6 7 8 9 10 6 H 0.000000 7 C 2.154347 0.000000 8 H 3.048450 1.094780 0.000000 9 C 2.876639 1.527297 2.163435 0.000000 10 H 3.611278 2.119455 2.643902 1.090660 0.000000 11 H 2.564857 2.154328 3.034397 1.091553 1.753783 12 C 3.973637 2.559187 2.634428 1.525020 2.138282 13 H 3.870336 2.857453 2.890148 2.180288 3.060842 14 H 4.732969 3.495192 3.673577 2.161899 2.467639 15 H 4.607311 2.810071 2.468733 2.164954 2.481869 16 O 2.042895 2.432937 2.797880 2.894983 3.951483 17 O 2.293643 3.195395 3.809702 3.151219 4.190942 18 H 4.188696 2.812017 3.146062 3.068447 2.371187 19 O 2.480770 1.424927 2.048209 2.449127 2.485395 20 O 3.880381 2.304086 2.413516 2.968354 2.544956 11 12 13 14 15 11 H 0.000000 12 C 2.165245 0.000000 13 H 2.541193 1.088019 0.000000 14 H 2.496611 1.089232 1.758988 0.000000 15 H 3.070811 1.091179 1.763375 1.761675 0.000000 16 O 2.843772 3.149607 2.537349 3.998323 3.742404 17 O 2.655197 3.418524 2.788335 3.975482 4.280312 18 H 3.639150 4.256391 5.074632 4.774163 4.215626 19 O 2.892148 3.760910 4.228877 4.557560 3.925045 20 O 3.687557 4.052175 4.754842 4.755981 3.897303 16 17 18 19 20 16 O 0.000000 17 O 1.300138 0.000000 18 H 5.199913 5.724247 0.000000 19 O 3.593129 4.246510 1.869516 0.000000 20 O 4.714496 5.429282 0.962047 1.421554 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 0.673883 -2.208258 0.574990 2 1 0 -0.235056 -2.756139 0.337211 3 1 0 1.535429 -2.808014 0.287801 4 1 0 0.705662 -2.041607 1.651828 5 6 0 0.673367 -0.889514 -0.163831 6 1 0 0.755979 -1.024451 -1.241921 7 6 0 -0.556322 -0.021121 0.140978 8 1 0 -0.750451 -0.038947 1.218261 9 6 0 -0.469613 1.421502 -0.352939 10 1 0 -1.484822 1.733935 -0.600477 11 1 0 0.109047 1.457219 -1.277799 12 6 0 0.099951 2.394350 0.674120 13 1 0 1.122913 2.145243 0.948490 14 1 0 0.099376 3.409254 0.278650 15 1 0 -0.504054 2.390248 1.582874 16 8 0 1.869430 -0.175773 0.245826 17 8 0 2.484986 0.398375 -0.745034 18 1 0 -3.233091 0.135531 -0.706254 19 8 0 -1.597165 -0.747162 -0.507042 20 8 0 -2.838317 -0.323444 0.041428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9449088 1.2702453 0.8670246 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 505.3963459845 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 = 505.3841656760 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-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001062 0.001563 -0.010487 Ang= 1.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858688283 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062713 0.000073009 0.000115456 2 1 -0.000063335 -0.000020263 -0.000042535 3 1 0.000027531 0.000022222 -0.000036903 4 1 0.000015043 0.000023047 -0.000005065 5 6 -0.000006251 0.000141444 -0.000282468 6 1 -0.000037390 -0.000049199 0.000082972 7 6 0.000403201 0.000152968 0.000292034 8 1 -0.000049973 -0.000002419 -0.000122861 9 6 0.000097787 -0.000184342 -0.000034795 10 1 -0.000050457 0.000147062 -0.000039474 11 1 -0.000032301 0.000027282 0.000031829 12 6 -0.000074509 -0.000163845 0.000040060 13 1 0.000034710 -0.000041979 -0.000041212 14 1 0.000004410 0.000015435 -0.000062618 15 1 -0.000013330 -0.000018661 0.000012062 16 8 -0.000158573 -0.000575912 0.001099023 17 8 0.000399465 0.000540982 -0.000914148 18 1 -0.000329324 0.000063109 -0.000146374 19 8 0.000170857 -0.000088512 -0.000088590 20 8 -0.000274848 -0.000061426 0.000143608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099023 RMS 0.000247644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126431 RMS 0.000176359 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.55D-05 DEPred=-4.54D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 8.4853D-01 2.0888D-01 Trust test= 7.83D-01 RLast= 6.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00298 0.00417 0.00485 0.00522 Eigenvalues --- 0.00773 0.01163 0.03505 0.03983 0.04355 Eigenvalues --- 0.04777 0.04828 0.05025 0.05383 0.05588 Eigenvalues --- 0.05692 0.05821 0.07758 0.07942 0.08470 Eigenvalues --- 0.12380 0.15602 0.15993 0.16000 0.16000 Eigenvalues --- 0.16019 0.16060 0.16130 0.16784 0.17428 Eigenvalues --- 0.19510 0.20985 0.23797 0.25393 0.26657 Eigenvalues --- 0.28720 0.28964 0.30832 0.32060 0.33878 Eigenvalues --- 0.33950 0.34016 0.34092 0.34139 0.34240 Eigenvalues --- 0.34345 0.34388 0.35037 0.35481 0.36140 Eigenvalues --- 0.38328 0.42669 0.51712 0.58505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.38296404D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85342 0.08779 0.05879 Iteration 1 RMS(Cart)= 0.00584042 RMS(Int)= 0.00005244 Iteration 2 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05527 0.00007 -0.00018 0.00057 0.00039 2.05566 R2 2.05663 0.00002 -0.00021 0.00049 0.00027 2.05691 R3 2.06003 0.00000 -0.00023 0.00046 0.00023 2.06026 R4 2.85651 -0.00007 -0.00033 0.00030 -0.00003 2.85649 R5 2.05912 -0.00008 -0.00028 0.00038 0.00010 2.05922 R6 2.90253 0.00000 -0.00034 0.00068 0.00034 2.90287 R7 2.74356 0.00023 0.00007 0.00046 0.00053 2.74409 R8 2.06883 -0.00011 -0.00026 0.00022 -0.00003 2.06880 R9 2.88617 -0.00018 -0.00039 0.00006 -0.00032 2.88585 R10 2.69272 0.00040 -0.00004 0.00087 0.00083 2.69355 R11 2.06105 0.00010 -0.00028 0.00083 0.00054 2.06159 R12 2.06274 -0.00004 -0.00020 0.00033 0.00013 2.06286 R13 2.88187 -0.00019 -0.00033 0.00013 -0.00020 2.88167 R14 2.05606 0.00003 -0.00023 0.00049 0.00025 2.05631 R15 2.05835 0.00004 -0.00022 0.00054 0.00032 2.05867 R16 2.06203 0.00002 -0.00023 0.00053 0.00030 2.06233 R17 2.45690 0.00113 -0.00029 0.00235 0.00206 2.45896 R18 1.81801 0.00028 -0.00045 0.00142 0.00096 1.81897 R19 2.68635 0.00053 0.00038 0.00076 0.00115 2.68749 A1 1.90317 0.00004 0.00002 0.00015 0.00017 1.90334 A2 1.89372 0.00003 0.00003 0.00029 0.00032 1.89403 A3 1.90958 -0.00003 0.00007 -0.00036 -0.00029 1.90929 A4 1.89846 0.00003 0.00008 0.00004 0.00011 1.89858 A5 1.93057 -0.00006 -0.00005 -0.00036 -0.00041 1.93016 A6 1.92778 -0.00001 -0.00014 0.00026 0.00012 1.92790 A7 1.95576 0.00005 0.00000 -0.00018 -0.00018 1.95558 A8 1.97852 -0.00014 0.00010 -0.00106 -0.00096 1.97757 A9 1.86575 -0.00005 0.00033 -0.00111 -0.00078 1.86497 A10 1.90399 0.00000 -0.00012 0.00022 0.00010 1.90409 A11 1.85209 0.00000 -0.00028 0.00113 0.00084 1.85293 A12 1.90246 0.00016 -0.00005 0.00118 0.00113 1.90359 A13 1.90502 0.00005 -0.00008 0.00069 0.00062 1.90564 A14 2.00910 -0.00013 -0.00006 0.00001 -0.00005 2.00905 A15 1.77877 0.00000 0.00044 -0.00156 -0.00112 1.77766 A16 1.92162 0.00003 0.00010 0.00026 0.00035 1.92197 A17 1.88566 -0.00005 -0.00029 0.00026 -0.00003 1.88563 A18 1.95593 0.00010 -0.00012 0.00027 0.00015 1.95607 A19 1.86621 0.00018 -0.00015 0.00126 0.00111 1.86732 A20 1.91241 0.00009 -0.00011 0.00047 0.00036 1.91277 A21 1.98883 -0.00028 0.00005 -0.00111 -0.00106 1.98777 A22 1.86688 -0.00006 0.00017 -0.00030 -0.00013 1.86675 A23 1.89416 0.00002 0.00010 -0.00036 -0.00025 1.89390 A24 1.93025 0.00006 -0.00005 0.00010 0.00004 1.93029 A25 1.95511 -0.00008 -0.00013 -0.00006 -0.00019 1.95492 A26 1.92802 -0.00005 0.00006 -0.00062 -0.00055 1.92747 A27 1.93023 0.00001 -0.00009 0.00035 0.00026 1.93049 A28 1.88114 0.00004 0.00009 -0.00010 -0.00001 1.88113 A29 1.88553 0.00004 0.00006 0.00015 0.00021 1.88574 A30 1.88135 0.00004 0.00002 0.00029 0.00031 1.88166 A31 1.97371 -0.00026 0.00037 -0.00236 -0.00199 1.97173 A32 1.88643 0.00066 0.00001 0.00137 0.00138 1.88781 A33 1.77279 0.00037 0.00010 0.00079 0.00089 1.77368 D1 -1.17113 0.00003 -0.00027 0.00069 0.00042 -1.17071 D2 0.99333 -0.00004 -0.00035 0.00002 -0.00033 0.99300 D3 3.08996 0.00004 -0.00013 0.00010 -0.00003 3.08993 D4 0.92575 0.00002 -0.00024 0.00043 0.00019 0.92594 D5 3.09021 -0.00005 -0.00031 -0.00025 -0.00056 3.08965 D6 -1.09635 0.00003 -0.00009 -0.00017 -0.00026 -1.09661 D7 3.02857 0.00001 -0.00026 0.00040 0.00014 3.02871 D8 -1.09015 -0.00006 -0.00034 -0.00027 -0.00061 -1.09077 D9 1.00647 0.00002 -0.00012 -0.00019 -0.00031 1.00616 D10 0.76571 -0.00001 0.00133 -0.00065 0.00068 0.76639 D11 2.93639 -0.00002 0.00135 0.00025 0.00161 2.93799 D12 -1.22570 0.00003 0.00147 -0.00047 0.00100 -1.22470 D13 2.95813 -0.00004 0.00131 -0.00150 -0.00018 2.95794 D14 -1.15439 -0.00005 0.00134 -0.00059 0.00075 -1.15364 D15 0.96671 0.00000 0.00146 -0.00132 0.00014 0.96685 D16 -1.30991 0.00004 0.00089 0.00061 0.00149 -1.30842 D17 0.86076 0.00003 0.00091 0.00151 0.00242 0.86318 D18 2.98186 0.00008 0.00103 0.00079 0.00182 2.98368 D19 2.39091 0.00012 -0.00242 0.01160 0.00918 2.40008 D20 0.30076 0.00009 -0.00245 0.01179 0.00935 0.31010 D21 -1.74755 0.00001 -0.00213 0.01034 0.00821 -1.73935 D22 2.59177 0.00005 0.00067 0.00073 0.00140 2.59317 D23 0.57438 -0.00003 0.00060 0.00016 0.00076 0.57514 D24 -1.59861 0.00002 0.00072 0.00048 0.00120 -1.59741 D25 -1.52948 0.00004 0.00060 0.00188 0.00247 -1.52700 D26 2.73632 -0.00003 0.00053 0.00131 0.00184 2.73816 D27 0.56332 0.00002 0.00065 0.00162 0.00228 0.56560 D28 0.56976 0.00007 0.00022 0.00255 0.00277 0.57253 D29 -1.44763 -0.00001 0.00015 0.00198 0.00214 -1.44549 D30 2.66256 0.00004 0.00028 0.00230 0.00258 2.66514 D31 2.81181 0.00000 0.00006 -0.00355 -0.00349 2.80832 D32 0.80611 -0.00004 0.00006 -0.00372 -0.00366 0.80245 D33 -1.31392 -0.00011 0.00020 -0.00438 -0.00417 -1.31809 D34 1.08358 -0.00002 0.00003 0.00038 0.00041 1.08400 D35 -3.10225 -0.00005 0.00010 -0.00020 -0.00010 -3.10235 D36 -1.02086 -0.00003 0.00011 -0.00002 0.00009 -1.02077 D37 -3.12262 0.00004 -0.00005 0.00103 0.00098 -3.12164 D38 -1.02527 0.00001 0.00002 0.00044 0.00046 -1.02481 D39 1.05612 0.00003 0.00002 0.00063 0.00066 1.05677 D40 -1.07983 0.00002 0.00019 0.00051 0.00070 -1.07913 D41 1.01752 -0.00001 0.00026 -0.00008 0.00018 1.01771 D42 3.09891 0.00001 0.00026 0.00011 0.00038 3.09929 D43 1.95356 0.00022 0.00893 0.01548 0.02442 1.97798 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.041243 0.001800 NO RMS Displacement 0.005847 0.001200 NO Predicted change in Energy=-7.795155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702552 -2.192605 0.594544 2 1 0 -0.196720 -2.757072 0.357874 3 1 0 1.574934 -2.780459 0.315008 4 1 0 0.727887 -2.016595 1.670187 5 6 0 0.683329 -0.880259 -0.155308 6 1 0 0.771737 -1.023034 -1.231982 7 6 0 -0.562321 -0.030669 0.138373 8 1 0 -0.760131 -0.042390 1.215054 9 6 0 -0.499435 1.408488 -0.368564 10 1 0 -1.519323 1.702523 -0.620632 11 1 0 0.080366 1.446075 -1.292714 12 6 0 0.051968 2.398991 0.651350 13 1 0 1.078721 2.169298 0.929015 14 1 0 0.035018 3.410418 0.246965 15 1 0 -0.553354 2.392348 1.559400 16 8 0 1.866584 -0.144415 0.253435 17 8 0 2.469697 0.440022 -0.740485 18 1 0 -3.251785 0.046053 -0.722332 19 8 0 -1.587657 -0.781600 -0.506962 20 8 0 -2.839436 -0.380302 0.035761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087808 0.000000 3 H 1.088468 1.772326 0.000000 4 H 1.090243 1.767872 1.771295 0.000000 5 C 1.511589 2.135478 2.151026 2.150739 0.000000 6 H 2.169996 2.544099 2.475246 3.067845 1.089692 7 C 2.545970 2.759551 3.487177 2.820460 1.536130 8 H 2.673555 2.902015 3.709397 2.513728 2.159512 9 C 3.916659 4.239250 4.724145 4.170614 2.585106 10 H 4.646010 4.753393 5.526932 4.912193 3.426217 11 H 4.145944 4.524120 4.762571 4.603058 2.658775 12 C 4.637806 5.170393 5.409182 4.581735 3.435520 13 H 4.390851 5.120750 5.012317 4.265457 3.260658 14 H 5.653342 6.172839 6.379884 5.653149 4.357986 15 H 4.850778 5.299754 5.730275 4.592672 3.896097 16 O 2.380422 3.330781 2.652843 2.609382 1.452112 17 O 3.440324 4.305529 3.505162 3.857487 2.297103 18 H 4.731019 4.284598 5.688801 5.080990 4.082241 19 O 2.906770 2.566153 3.830542 3.409830 2.300168 20 O 4.017756 3.568858 5.032434 4.251423 3.563192 6 7 8 9 10 6 H 0.000000 7 C 2.154617 0.000000 8 H 3.048978 1.094764 0.000000 9 C 2.876399 1.527126 2.163528 0.000000 10 H 3.612668 2.120353 2.644019 1.090948 0.000000 11 H 2.564796 2.154491 3.034940 1.091621 1.753986 12 C 3.971809 2.558075 2.633934 1.524916 2.138215 13 H 3.867187 2.856220 2.890460 2.180165 3.060902 14 H 4.731336 3.494236 3.673056 2.161537 2.466902 15 H 4.605705 2.808988 2.467647 2.165164 2.482236 16 O 2.043802 2.434288 2.799062 2.897660 3.954686 17 O 2.294595 3.191720 3.806395 3.145154 4.185756 18 H 4.194213 2.824874 3.157471 3.091410 2.399096 19 O 2.480058 1.425366 2.048553 2.449462 2.487661 20 O 3.880831 2.306084 2.414213 2.973021 2.551805 11 12 13 14 15 11 H 0.000000 12 C 2.165235 0.000000 13 H 2.540836 1.088153 0.000000 14 H 2.496260 1.089403 1.759229 0.000000 15 H 3.071090 1.091336 1.763748 1.762139 0.000000 16 O 2.847948 3.149616 2.535824 3.998939 3.741231 17 O 2.650660 3.408838 2.777128 3.965599 4.270818 18 H 3.659048 4.282302 5.097882 4.802246 4.241808 19 O 2.891754 3.761146 4.228404 4.557905 3.926014 20 O 3.691306 4.057541 4.759235 4.762001 3.903234 16 17 18 19 20 16 O 0.000000 17 O 1.301226 0.000000 18 H 5.214029 5.735059 0.000000 19 O 3.593882 4.243703 1.871020 0.000000 20 O 4.716953 5.427926 0.962556 1.422160 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 0.656927 -2.212598 0.573113 2 1 0 -0.256818 -2.752533 0.334648 3 1 0 1.513559 -2.819198 0.285048 4 1 0 0.690319 -2.047119 1.650207 5 6 0 0.667515 -0.893368 -0.164736 6 1 0 0.748649 -1.028418 -1.242978 7 6 0 -0.555759 -0.016050 0.141220 8 1 0 -0.750074 -0.032745 1.218471 9 6 0 -0.459116 1.425699 -0.352878 10 1 0 -1.472301 1.747085 -0.598512 11 1 0 0.118237 1.457438 -1.278778 12 6 0 0.120094 2.392930 0.673937 13 1 0 1.141818 2.135461 0.945725 14 1 0 0.126720 3.408126 0.278803 15 1 0 -0.482064 2.392901 1.584112 16 8 0 1.869981 -0.190693 0.246301 17 8 0 2.483898 0.387770 -0.744494 18 1 0 -3.245469 0.134831 -0.708844 19 8 0 -1.601546 -0.735535 -0.507116 20 8 0 -2.841152 -0.308481 0.043829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9450396 1.2705282 0.8670858 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 505.3544086480 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 = 505.3422325536 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000259 -0.000243 0.003220 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858695152 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038043 -0.000073986 0.000065623 2 1 0.000077569 0.000034683 0.000021181 3 1 -0.000056020 0.000034150 0.000022431 4 1 0.000004954 0.000001198 -0.000090614 5 6 -0.000037208 0.000051492 0.000131503 6 1 0.000010578 0.000028479 0.000152443 7 6 -0.000007241 0.000146629 -0.000058614 8 1 -0.000001777 -0.000020552 -0.000125645 9 6 -0.000134477 -0.000046823 -0.000008759 10 1 0.000037057 -0.000094870 0.000037610 11 1 -0.000052543 -0.000002130 0.000097927 12 6 0.000032287 0.000020173 0.000034721 13 1 -0.000033066 -0.000017399 -0.000027363 14 1 0.000014350 -0.000056295 0.000040512 15 1 0.000038442 -0.000006495 -0.000085521 16 8 -0.000070561 -0.000199643 -0.000055613 17 8 0.000159894 0.000182002 -0.000095418 18 1 0.000209674 -0.000120936 0.000173267 19 8 0.000044981 -0.000091906 -0.000197245 20 8 -0.000198853 0.000232229 -0.000032425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232229 RMS 0.000093987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372675 RMS 0.000082821 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.87D-06 DEPred=-7.80D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.2926D-02 Trust test= 8.81D-01 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00298 0.00429 0.00476 0.00492 Eigenvalues --- 0.00694 0.01215 0.03487 0.03983 0.04430 Eigenvalues --- 0.04804 0.04824 0.05184 0.05391 0.05584 Eigenvalues --- 0.05695 0.05822 0.07760 0.07938 0.08554 Eigenvalues --- 0.12480 0.15934 0.15973 0.16000 0.16000 Eigenvalues --- 0.16035 0.16065 0.16635 0.16812 0.17291 Eigenvalues --- 0.19419 0.20513 0.24833 0.25725 0.28267 Eigenvalues --- 0.28695 0.29109 0.31206 0.32015 0.33883 Eigenvalues --- 0.33944 0.34004 0.34104 0.34138 0.34240 Eigenvalues --- 0.34353 0.34395 0.34999 0.36030 0.37092 Eigenvalues --- 0.38284 0.43185 0.53858 0.55860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.22758790D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91035 0.08586 0.02106 -0.01727 Iteration 1 RMS(Cart)= 0.00350105 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 -0.00009 -0.00003 -0.00004 -0.00007 2.05559 R2 2.05691 -0.00007 -0.00001 -0.00004 -0.00005 2.05686 R3 2.06026 -0.00009 0.00000 -0.00011 -0.00011 2.06015 R4 2.85649 0.00001 0.00006 0.00006 0.00012 2.85660 R5 2.05922 -0.00015 0.00002 -0.00031 -0.00030 2.05892 R6 2.90287 -0.00002 -0.00003 0.00035 0.00033 2.90319 R7 2.74409 0.00002 -0.00008 0.00025 0.00017 2.74426 R8 2.06880 -0.00012 0.00003 -0.00029 -0.00026 2.06854 R9 2.88585 -0.00023 0.00009 -0.00066 -0.00058 2.88527 R10 2.69355 -0.00002 -0.00008 0.00024 0.00016 2.69371 R11 2.06159 -0.00007 -0.00003 0.00007 0.00004 2.06163 R12 2.06286 -0.00011 0.00000 -0.00020 -0.00020 2.06267 R13 2.88167 -0.00005 0.00004 -0.00006 -0.00002 2.88165 R14 2.05631 -0.00003 0.00001 -0.00004 -0.00002 2.05629 R15 2.05867 -0.00007 -0.00001 -0.00002 -0.00003 2.05864 R16 2.06233 -0.00009 -0.00001 -0.00008 -0.00010 2.06223 R17 2.45896 0.00023 -0.00022 0.00114 0.00092 2.45988 R18 1.81897 -0.00028 -0.00006 -0.00004 -0.00010 1.81887 R19 2.68749 0.00008 -0.00023 0.00059 0.00036 2.68786 A1 1.90334 -0.00001 -0.00003 0.00004 0.00001 1.90335 A2 1.89403 0.00001 -0.00004 0.00017 0.00012 1.89416 A3 1.90929 0.00002 0.00004 0.00001 0.00005 1.90934 A4 1.89858 0.00000 -0.00003 0.00000 -0.00003 1.89855 A5 1.93016 0.00001 0.00006 -0.00009 -0.00004 1.93013 A6 1.92790 -0.00003 0.00000 -0.00011 -0.00011 1.92779 A7 1.95558 0.00004 0.00004 -0.00012 -0.00009 1.95549 A8 1.97757 -0.00004 0.00010 -0.00054 -0.00044 1.97713 A9 1.86497 -0.00003 0.00008 -0.00048 -0.00040 1.86457 A10 1.90409 -0.00002 -0.00001 -0.00014 -0.00015 1.90393 A11 1.85293 -0.00004 -0.00004 -0.00019 -0.00023 1.85270 A12 1.90359 0.00009 -0.00019 0.00156 0.00138 1.90497 A13 1.90564 -0.00006 -0.00013 0.00005 -0.00008 1.90556 A14 2.00905 0.00009 -0.00012 0.00115 0.00103 2.01008 A15 1.77766 0.00009 0.00018 0.00006 0.00024 1.77789 A16 1.92197 -0.00001 -0.00007 -0.00028 -0.00035 1.92162 A17 1.88563 0.00001 0.00007 -0.00041 -0.00034 1.88528 A18 1.95607 -0.00012 0.00009 -0.00062 -0.00052 1.95555 A19 1.86732 -0.00004 -0.00001 -0.00019 -0.00019 1.86713 A20 1.91277 0.00004 -0.00005 0.00022 0.00017 1.91294 A21 1.98777 -0.00008 0.00005 -0.00049 -0.00044 1.98733 A22 1.86675 0.00000 -0.00001 0.00016 0.00014 1.86690 A23 1.89390 0.00009 0.00009 0.00025 0.00034 1.89424 A24 1.93029 -0.00001 -0.00007 0.00008 0.00001 1.93030 A25 1.95492 -0.00005 -0.00001 -0.00016 -0.00017 1.95475 A26 1.92747 0.00004 0.00009 0.00000 0.00008 1.92755 A27 1.93049 -0.00002 -0.00002 -0.00002 -0.00003 1.93046 A28 1.88113 0.00000 -0.00001 -0.00002 -0.00003 1.88110 A29 1.88574 0.00003 -0.00003 0.00013 0.00010 1.88584 A30 1.88166 0.00000 -0.00002 0.00008 0.00006 1.88172 A31 1.97173 0.00028 0.00026 0.00026 0.00053 1.97225 A32 1.88781 -0.00037 -0.00002 -0.00066 -0.00068 1.88713 A33 1.77368 -0.00018 0.00004 -0.00054 -0.00050 1.77318 D1 -1.17071 -0.00001 0.00001 0.00005 0.00006 -1.17065 D2 0.99300 -0.00003 0.00011 -0.00066 -0.00056 0.99244 D3 3.08993 0.00003 -0.00001 0.00063 0.00062 3.09055 D4 0.92594 0.00000 0.00004 0.00004 0.00008 0.92602 D5 3.08965 -0.00002 0.00013 -0.00067 -0.00054 3.08911 D6 -1.09661 0.00004 0.00002 0.00063 0.00064 -1.09596 D7 3.02871 -0.00001 0.00004 -0.00009 -0.00005 3.02866 D8 -1.09077 -0.00003 0.00013 -0.00080 -0.00067 -1.09144 D9 1.00616 0.00003 0.00002 0.00049 0.00051 1.00667 D10 0.76639 -0.00001 -0.00013 -0.00352 -0.00365 0.76274 D11 2.93799 0.00000 -0.00041 -0.00300 -0.00341 2.93458 D12 -1.22470 -0.00004 -0.00024 -0.00310 -0.00334 -1.22804 D13 2.95794 0.00000 -0.00002 -0.00419 -0.00421 2.95374 D14 -1.15364 0.00001 -0.00030 -0.00367 -0.00397 -1.15761 D15 0.96685 -0.00003 -0.00013 -0.00378 -0.00390 0.96295 D16 -1.30842 0.00000 -0.00018 -0.00363 -0.00381 -1.31223 D17 0.86318 0.00000 -0.00046 -0.00311 -0.00357 0.85961 D18 2.98368 -0.00003 -0.00028 -0.00322 -0.00350 2.98018 D19 2.40008 0.00004 -0.00022 0.00628 0.00606 2.40614 D20 0.31010 0.00003 -0.00028 0.00677 0.00648 0.31659 D21 -1.73935 0.00003 -0.00015 0.00624 0.00609 -1.73326 D22 2.59317 0.00005 0.00072 0.00330 0.00402 2.59719 D23 0.57514 0.00005 0.00076 0.00310 0.00387 0.57901 D24 -1.59741 0.00009 0.00086 0.00319 0.00405 -1.59336 D25 -1.52700 0.00002 0.00040 0.00400 0.00441 -1.52260 D26 2.73816 0.00002 0.00045 0.00381 0.00425 2.74241 D27 0.56560 0.00006 0.00054 0.00389 0.00443 0.57004 D28 0.57253 -0.00005 0.00050 0.00289 0.00339 0.57592 D29 -1.44549 -0.00004 0.00055 0.00269 0.00324 -1.44226 D30 2.66514 -0.00001 0.00064 0.00278 0.00342 2.66855 D31 2.80832 -0.00001 0.00036 0.00045 0.00081 2.80913 D32 0.80245 0.00001 0.00039 0.00053 0.00093 0.80338 D33 -1.31809 0.00009 0.00038 0.00154 0.00192 -1.31617 D34 1.08400 0.00000 -0.00020 -0.00016 -0.00036 1.08364 D35 -3.10235 0.00000 -0.00016 -0.00029 -0.00045 -3.10281 D36 -1.02077 0.00001 -0.00014 -0.00020 -0.00034 -1.02112 D37 -3.12164 -0.00003 -0.00012 -0.00053 -0.00064 -3.12229 D38 -1.02481 -0.00003 -0.00008 -0.00066 -0.00074 -1.02554 D39 1.05677 -0.00002 -0.00006 -0.00057 -0.00063 1.05615 D40 -1.07913 0.00001 -0.00012 -0.00014 -0.00026 -1.07939 D41 1.01771 0.00001 -0.00008 -0.00027 -0.00035 1.01735 D42 3.09929 0.00002 -0.00006 -0.00018 -0.00024 3.09904 D43 1.97798 -0.00004 -0.00342 0.00035 -0.00307 1.97491 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.008792 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-1.845014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703386 -2.191312 0.597273 2 1 0 -0.195893 -2.756498 0.362526 3 1 0 1.575687 -2.779542 0.318376 4 1 0 0.729583 -2.012846 1.672431 5 6 0 0.683342 -0.880552 -0.155449 6 1 0 0.770924 -1.025727 -1.231712 7 6 0 -0.563015 -0.031311 0.137151 8 1 0 -0.762422 -0.044188 1.213384 9 6 0 -0.501087 1.408245 -0.367849 10 1 0 -1.521647 1.702721 -0.616762 11 1 0 0.076332 1.447161 -1.293311 12 6 0 0.053385 2.396667 0.652402 13 1 0 1.080622 2.165680 0.927140 14 1 0 0.036285 3.408780 0.249792 15 1 0 -0.549780 2.388876 1.561816 16 8 0 1.867414 -0.144331 0.250559 17 8 0 2.466311 0.444297 -0.744072 18 1 0 -3.249335 0.049847 -0.726764 19 8 0 -1.587599 -0.781752 -0.510134 20 8 0 -2.839863 -0.379397 0.031189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087770 0.000000 3 H 1.088443 1.772281 0.000000 4 H 1.090184 1.767873 1.771209 0.000000 5 C 1.511650 2.135538 2.151036 2.150669 0.000000 6 H 2.169870 2.543992 2.475133 3.067598 1.089535 7 C 2.545798 2.759024 3.487071 2.820350 1.536304 8 H 2.671765 2.898540 3.708093 2.512452 2.159501 9 C 3.916507 4.239301 4.724559 4.169072 2.585842 10 H 4.646305 4.754078 5.527988 4.910588 3.427548 11 H 4.148011 4.526218 4.765567 4.603696 2.661098 12 C 4.634123 5.167327 5.405749 4.576189 3.433603 13 H 4.385715 5.116259 5.007085 4.258963 3.257201 14 H 5.650381 6.170678 6.377288 5.647884 4.356750 15 H 4.845503 5.295130 5.725059 4.585212 3.893424 16 O 2.380190 3.330644 2.652177 2.609162 1.452202 17 O 3.442898 4.307781 3.509295 3.859179 2.297974 18 H 4.732851 4.287847 5.690220 5.083565 4.081420 19 O 2.908921 2.568657 3.831968 3.412992 2.300594 20 O 4.019714 3.570850 5.033911 4.254736 3.563560 6 7 8 9 10 6 H 0.000000 7 C 2.154540 0.000000 8 H 3.048453 1.094626 0.000000 9 C 2.878974 1.526821 2.162905 0.000000 10 H 3.616417 2.119959 2.641505 1.090970 0.000000 11 H 2.569325 2.154267 3.034989 1.091516 1.754014 12 C 3.972093 2.557441 2.634012 1.524903 2.138472 13 H 3.865441 2.855239 2.891758 2.180024 3.061007 14 H 4.732801 3.493719 3.672797 2.161571 2.467530 15 H 4.605168 2.808407 2.467068 2.165090 2.482243 16 O 2.043594 2.435696 2.802338 2.898744 3.955955 17 O 2.296323 3.190544 3.807226 3.142641 4.183736 18 H 4.192174 2.822987 3.155591 3.086574 2.393534 19 O 2.478473 1.425452 2.048275 2.448845 2.487635 20 O 3.879490 2.305738 2.413651 2.970651 2.548087 11 12 13 14 15 11 H 0.000000 12 C 2.165153 0.000000 13 H 2.540722 1.088141 0.000000 14 H 2.496141 1.089386 1.759187 0.000000 15 H 3.070927 1.091285 1.763758 1.762125 0.000000 16 O 2.850326 3.147832 2.532381 3.997203 3.738898 17 O 2.649415 3.403542 2.770603 3.959918 4.265596 18 H 3.651510 4.279909 5.095162 4.799104 4.242199 19 O 2.889652 3.761205 4.227590 4.557966 3.927204 20 O 3.687114 4.057501 4.759238 4.761334 3.905206 16 17 18 19 20 16 O 0.000000 17 O 1.301711 0.000000 18 H 5.212867 5.729267 0.000000 19 O 3.594729 4.241711 1.870789 0.000000 20 O 4.718245 5.425402 0.962502 1.422352 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 0.656657 -2.212440 0.575810 2 1 0 -0.257692 -2.752289 0.339646 3 1 0 1.512530 -2.820012 0.287633 4 1 0 0.691779 -2.044927 1.652474 5 6 0 0.666976 -0.894499 -0.164467 6 1 0 0.746440 -1.031620 -1.242414 7 6 0 -0.556115 -0.016619 0.141482 8 1 0 -0.751398 -0.034645 1.218397 9 6 0 -0.459558 1.425629 -0.350229 10 1 0 -1.473282 1.748347 -0.591955 11 1 0 0.114888 1.458626 -1.277769 12 6 0 0.124094 2.389870 0.676863 13 1 0 1.146218 2.130202 0.944980 14 1 0 0.131168 3.405872 0.283861 15 1 0 -0.475361 2.388795 1.588759 16 8 0 1.871083 -0.192556 0.243327 17 8 0 2.480736 0.390060 -0.748304 18 1 0 -3.242993 0.141117 -0.710026 19 8 0 -1.602134 -0.734544 -0.508399 20 8 0 -2.841513 -0.305599 0.042084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9454431 1.2704022 0.8675994 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 505.3743472584 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 = 505.3621689482 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000283 -0.000289 0.000283 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858697601 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012380 -0.000014285 0.000023727 2 1 0.000044789 0.000031695 0.000012550 3 1 -0.000051723 0.000014931 0.000018259 4 1 0.000000034 -0.000000448 -0.000052996 5 6 -0.000009929 0.000094789 0.000087723 6 1 -0.000004399 0.000015721 0.000034131 7 6 0.000035613 0.000100870 -0.000066275 8 1 0.000004375 -0.000020207 -0.000032216 9 6 -0.000057589 0.000004887 -0.000004301 10 1 0.000076332 -0.000057119 0.000056653 11 1 -0.000012226 -0.000011268 0.000043206 12 6 0.000027895 0.000057843 0.000002668 13 1 -0.000031169 -0.000019120 -0.000016893 14 1 0.000004470 -0.000045588 0.000039774 15 1 0.000023955 0.000001207 -0.000054160 16 8 0.000060972 0.000022646 -0.000254753 17 8 -0.000151274 -0.000108453 0.000208197 18 1 0.000119937 -0.000106959 0.000155562 19 8 0.000003448 -0.000071114 -0.000088151 20 8 -0.000095892 0.000109972 -0.000112704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254753 RMS 0.000073071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277334 RMS 0.000049458 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.45D-06 DEPred=-1.85D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0339D-02 Trust test= 1.33D+00 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00297 0.00352 0.00472 0.00487 Eigenvalues --- 0.00668 0.01243 0.03487 0.03971 0.04388 Eigenvalues --- 0.04770 0.04840 0.05182 0.05396 0.05582 Eigenvalues --- 0.05699 0.05827 0.07763 0.08062 0.08535 Eigenvalues --- 0.12378 0.15637 0.15996 0.16000 0.16006 Eigenvalues --- 0.16010 0.16110 0.16569 0.16737 0.17951 Eigenvalues --- 0.19464 0.20701 0.25513 0.25604 0.28106 Eigenvalues --- 0.28742 0.29629 0.31085 0.32706 0.33914 Eigenvalues --- 0.33965 0.34061 0.34138 0.34195 0.34255 Eigenvalues --- 0.34383 0.34506 0.34978 0.35192 0.36725 Eigenvalues --- 0.39089 0.42761 0.53326 0.69540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16750431D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35730 -0.32597 -0.05707 0.03916 -0.01342 Iteration 1 RMS(Cart)= 0.00524045 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05559 -0.00006 -0.00003 -0.00012 -0.00015 2.05544 R2 2.05686 -0.00005 -0.00002 -0.00011 -0.00013 2.05673 R3 2.06015 -0.00005 -0.00004 -0.00011 -0.00015 2.05999 R4 2.85660 -0.00003 0.00006 -0.00004 0.00002 2.85662 R5 2.05892 -0.00004 -0.00011 -0.00006 -0.00017 2.05875 R6 2.90319 -0.00012 0.00009 -0.00016 -0.00008 2.90311 R7 2.74426 -0.00013 0.00004 -0.00046 -0.00041 2.74385 R8 2.06854 -0.00003 -0.00010 -0.00007 -0.00017 2.06838 R9 2.88527 -0.00009 -0.00020 -0.00029 -0.00049 2.88478 R10 2.69371 0.00004 0.00008 0.00020 0.00028 2.69399 R11 2.06163 -0.00010 0.00001 -0.00021 -0.00020 2.06144 R12 2.06267 -0.00004 -0.00008 -0.00010 -0.00018 2.06248 R13 2.88165 -0.00002 -0.00004 0.00010 0.00006 2.88171 R14 2.05629 -0.00003 0.00001 -0.00010 -0.00009 2.05620 R15 2.05864 -0.00006 -0.00001 -0.00012 -0.00013 2.05851 R16 2.06223 -0.00006 -0.00004 -0.00012 -0.00016 2.06207 R17 2.45988 -0.00028 0.00031 -0.00018 0.00012 2.46000 R18 1.81887 -0.00022 -0.00004 -0.00030 -0.00034 1.81853 R19 2.68786 0.00000 0.00006 -0.00002 0.00004 2.68789 A1 1.90335 -0.00001 0.00000 -0.00003 -0.00003 1.90331 A2 1.89416 0.00001 0.00004 0.00004 0.00008 1.89424 A3 1.90934 0.00000 0.00003 -0.00014 -0.00011 1.90923 A4 1.89855 0.00000 -0.00002 0.00001 -0.00001 1.89854 A5 1.93013 0.00003 -0.00001 0.00022 0.00022 1.93034 A6 1.92779 -0.00002 -0.00004 -0.00011 -0.00015 1.92764 A7 1.95549 0.00003 -0.00001 0.00007 0.00006 1.95556 A8 1.97713 -0.00001 -0.00015 -0.00042 -0.00057 1.97656 A9 1.86457 -0.00001 -0.00010 -0.00044 -0.00054 1.86403 A10 1.90393 -0.00002 -0.00007 -0.00024 -0.00031 1.90362 A11 1.85270 -0.00001 -0.00005 -0.00009 -0.00015 1.85255 A12 1.90497 0.00003 0.00041 0.00118 0.00160 1.90657 A13 1.90556 -0.00002 -0.00011 -0.00017 -0.00029 1.90527 A14 2.01008 0.00002 0.00021 0.00082 0.00103 2.01110 A15 1.77789 -0.00004 0.00021 -0.00085 -0.00064 1.77726 A16 1.92162 -0.00001 -0.00015 -0.00008 -0.00022 1.92140 A17 1.88528 0.00000 -0.00008 -0.00007 -0.00016 1.88512 A18 1.95555 0.00005 -0.00006 0.00026 0.00020 1.95575 A19 1.86713 -0.00003 0.00006 -0.00036 -0.00030 1.86683 A20 1.91294 0.00000 0.00004 0.00003 0.00006 1.91300 A21 1.98733 0.00000 -0.00024 0.00000 -0.00024 1.98709 A22 1.86690 0.00001 0.00004 0.00028 0.00032 1.86722 A23 1.89424 0.00003 0.00021 -0.00009 0.00012 1.89436 A24 1.93030 -0.00001 -0.00009 0.00014 0.00006 1.93036 A25 1.95475 -0.00004 -0.00012 -0.00014 -0.00026 1.95449 A26 1.92755 0.00004 0.00007 0.00021 0.00027 1.92782 A27 1.93046 -0.00001 -0.00001 -0.00008 -0.00009 1.93037 A28 1.88110 0.00001 -0.00001 0.00006 0.00005 1.88115 A29 1.88584 0.00002 0.00004 0.00004 0.00007 1.88591 A30 1.88172 -0.00001 0.00005 -0.00009 -0.00004 1.88168 A31 1.97225 -0.00003 0.00029 -0.00049 -0.00020 1.97205 A32 1.88713 -0.00008 -0.00007 -0.00011 -0.00018 1.88694 A33 1.77318 -0.00006 0.00001 -0.00030 -0.00029 1.77289 D1 -1.17065 0.00000 0.00006 -0.00050 -0.00044 -1.17110 D2 0.99244 -0.00001 -0.00016 -0.00110 -0.00126 0.99118 D3 3.09055 0.00000 0.00019 -0.00017 0.00002 3.09057 D4 0.92602 0.00000 0.00007 -0.00049 -0.00042 0.92561 D5 3.08911 -0.00001 -0.00015 -0.00108 -0.00123 3.08788 D6 -1.09596 0.00001 0.00020 -0.00015 0.00005 -1.09591 D7 3.02866 0.00000 0.00002 -0.00040 -0.00039 3.02827 D8 -1.09144 -0.00001 -0.00021 -0.00099 -0.00120 -1.09264 D9 1.00667 0.00001 0.00015 -0.00007 0.00008 1.00675 D10 0.76274 -0.00002 -0.00118 -0.00562 -0.00680 0.75593 D11 2.93458 -0.00003 -0.00132 -0.00525 -0.00657 2.92801 D12 -1.22804 0.00001 -0.00114 -0.00507 -0.00621 -1.23426 D13 2.95374 -0.00001 -0.00136 -0.00602 -0.00738 2.94635 D14 -1.15761 -0.00002 -0.00150 -0.00565 -0.00715 -1.16476 D15 0.96295 0.00002 -0.00132 -0.00547 -0.00679 0.95616 D16 -1.31223 -0.00001 -0.00124 -0.00561 -0.00685 -1.31908 D17 0.85961 -0.00002 -0.00138 -0.00524 -0.00662 0.85299 D18 2.98018 0.00001 -0.00120 -0.00506 -0.00626 2.97391 D19 2.40614 0.00003 0.00287 0.00494 0.00781 2.41395 D20 0.31659 0.00001 0.00296 0.00513 0.00808 0.32467 D21 -1.73326 0.00002 0.00287 0.00486 0.00772 -1.72553 D22 2.59719 0.00001 0.00265 0.00244 0.00509 2.60228 D23 0.57901 0.00001 0.00254 0.00229 0.00484 0.58385 D24 -1.59336 0.00002 0.00281 0.00208 0.00489 -1.58848 D25 -1.52260 0.00000 0.00253 0.00277 0.00530 -1.51730 D26 2.74241 -0.00001 0.00242 0.00262 0.00505 2.74746 D27 0.57004 0.00001 0.00269 0.00241 0.00510 0.57513 D28 0.57592 0.00002 0.00228 0.00280 0.00508 0.58100 D29 -1.44226 0.00002 0.00218 0.00265 0.00482 -1.43743 D30 2.66855 0.00004 0.00244 0.00244 0.00488 2.67343 D31 2.80913 -0.00003 0.00025 -0.00184 -0.00160 2.80754 D32 0.80338 0.00001 0.00031 -0.00123 -0.00092 0.80245 D33 -1.31617 -0.00001 0.00059 -0.00125 -0.00066 -1.31683 D34 1.08364 -0.00001 -0.00032 -0.00065 -0.00097 1.08267 D35 -3.10281 0.00000 -0.00037 -0.00052 -0.00089 -3.10370 D36 -1.02112 0.00000 -0.00027 -0.00055 -0.00083 -1.02194 D37 -3.12229 -0.00002 -0.00024 -0.00117 -0.00141 -3.12370 D38 -1.02554 -0.00001 -0.00029 -0.00104 -0.00133 -1.02688 D39 1.05615 -0.00001 -0.00020 -0.00107 -0.00127 1.05488 D40 -1.07939 0.00000 -0.00012 -0.00080 -0.00092 -1.08030 D41 1.01735 0.00001 -0.00017 -0.00067 -0.00084 1.01652 D42 3.09904 0.00001 -0.00007 -0.00070 -0.00077 3.09827 D43 1.97491 0.00001 -0.00061 0.00161 0.00100 1.97591 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015397 0.001800 NO RMS Displacement 0.005238 0.001200 NO Predicted change in Energy=-1.146346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704115 -2.188545 0.601488 2 1 0 -0.195697 -2.754353 0.370674 3 1 0 1.575651 -2.778077 0.323215 4 1 0 0.732482 -2.005872 1.675801 5 6 0 0.682712 -0.880630 -0.156150 6 1 0 0.768500 -1.029784 -1.231920 7 6 0 -0.564030 -0.031531 0.134994 8 1 0 -0.765914 -0.046698 1.210645 9 6 0 -0.501851 1.408947 -0.366552 10 1 0 -1.522751 1.704850 -0.611892 11 1 0 0.073288 1.449596 -1.293244 12 6 0 0.056256 2.394032 0.654992 13 1 0 1.083528 2.160368 0.927131 14 1 0 0.040276 3.407153 0.255067 15 1 0 -0.545190 2.385036 1.565433 16 8 0 1.867763 -0.143768 0.245030 17 8 0 2.459776 0.448605 -0.751582 18 1 0 -3.249070 0.048377 -0.733428 19 8 0 -1.586865 -0.781385 -0.516054 20 8 0 -2.840347 -0.381507 0.024338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087693 0.000000 3 H 1.088374 1.772143 0.000000 4 H 1.090102 1.767795 1.771080 0.000000 5 C 1.511659 2.135412 2.151147 2.150510 0.000000 6 H 2.169852 2.544037 2.475170 3.067391 1.089444 7 C 2.545294 2.757712 3.486714 2.820116 1.536262 8 H 2.668252 2.891729 3.705522 2.509965 2.159187 9 C 3.915789 4.239139 4.724718 4.166026 2.586431 10 H 4.646477 4.755103 5.529119 4.908062 3.428772 11 H 4.150184 4.529257 4.768989 4.603263 2.663520 12 C 4.628455 5.162382 5.400865 4.567109 3.431299 13 H 4.377562 5.108870 4.999514 4.247505 3.252972 14 H 5.645576 6.167107 6.373311 5.639014 4.355102 15 H 4.838140 5.287998 5.718287 4.574353 3.890523 16 O 2.379549 3.329987 2.651608 2.608333 1.451984 17 O 3.444954 4.309285 3.514021 3.860077 2.297686 18 H 4.734289 4.289222 5.690630 5.086952 4.081080 19 O 2.911630 2.571816 3.833100 3.418036 2.300079 20 O 4.020162 3.569947 5.033280 4.258052 3.562815 6 7 8 9 10 6 H 0.000000 7 C 2.154205 0.000000 8 H 3.047460 1.094538 0.000000 9 C 2.882718 1.526562 2.162448 0.000000 10 H 3.621117 2.119434 2.638629 1.090866 0.000000 11 H 2.575734 2.154013 3.035229 1.091419 1.754063 12 C 3.973694 2.557050 2.634744 1.524935 2.138511 13 H 3.864947 2.854181 2.893434 2.179834 3.060846 14 H 4.735805 3.493444 3.673168 2.161744 2.468301 15 H 4.605645 2.808257 2.467372 2.164992 2.481738 16 O 2.043229 2.436867 2.806794 2.898280 3.955665 17 O 2.297123 3.187468 3.807983 3.137155 4.178300 18 H 4.189486 2.823115 3.155078 3.087549 2.395589 19 O 2.474250 1.425600 2.048222 2.448911 2.488908 20 O 3.875852 2.305721 2.413026 2.971041 2.548280 11 12 13 14 15 11 H 0.000000 12 C 2.165149 0.000000 13 H 2.540836 1.088093 0.000000 14 H 2.496074 1.089316 1.759124 0.000000 15 H 3.070765 1.091202 1.763697 1.761974 0.000000 16 O 2.850480 3.144845 2.527712 3.993601 3.736396 17 O 2.643994 3.397064 2.764465 3.952256 4.260064 18 H 3.648955 4.284272 5.097977 4.803988 4.249200 19 O 2.887458 3.762243 4.227020 4.559175 3.929873 20 O 3.684865 4.060992 4.761613 4.764995 3.911072 16 17 18 19 20 16 O 0.000000 17 O 1.301776 0.000000 18 H 5.213087 5.722887 0.000000 19 O 3.594476 4.235995 1.870476 0.000000 20 O 4.719272 5.420558 0.962322 1.422372 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 0.651314 -2.212240 0.581510 2 1 0 -0.265451 -2.749793 0.349873 3 1 0 1.504241 -2.823800 0.293295 4 1 0 0.690013 -2.040782 1.657348 5 6 0 0.663856 -0.897033 -0.163599 6 1 0 0.740218 -1.038244 -1.241150 7 6 0 -0.556610 -0.015397 0.141826 8 1 0 -0.753736 -0.035105 1.218286 9 6 0 -0.455501 1.427459 -0.346369 10 1 0 -1.468643 1.754832 -0.583767 11 1 0 0.116160 1.460512 -1.275512 12 6 0 0.135490 2.386291 0.681636 13 1 0 1.156914 2.120689 0.946389 14 1 0 0.146692 3.403249 0.291404 15 1 0 -0.461636 2.385787 1.594961 16 8 0 1.871456 -0.198312 0.238580 17 8 0 2.475485 0.386401 -0.755341 18 1 0 -3.242345 0.149743 -0.712304 19 8 0 -1.603623 -0.729352 -0.511144 20 8 0 -2.842533 -0.298933 0.039297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9453610 1.2706258 0.8686772 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 505.4497516368 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 = 505.4375726325 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-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000218 -0.000414 0.001400 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858699306 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016682 0.000016181 -0.000024033 2 1 -0.000009671 0.000000873 0.000001605 3 1 -0.000022312 -0.000010655 0.000001980 4 1 0.000002613 0.000002706 0.000000687 5 6 0.000032677 0.000011871 0.000088578 6 1 -0.000014789 0.000001071 -0.000033587 7 6 0.000035792 0.000037601 -0.000028294 8 1 -0.000029652 -0.000000225 0.000018373 9 6 -0.000022326 0.000018689 -0.000001949 10 1 0.000011810 -0.000023653 0.000027875 11 1 -0.000000302 -0.000010621 -0.000004556 12 6 0.000022256 0.000013119 -0.000009630 13 1 -0.000009478 -0.000006252 0.000001703 14 1 -0.000007858 -0.000018670 0.000004877 15 1 -0.000001113 0.000002903 0.000000863 16 8 0.000099030 0.000120018 -0.000267546 17 8 -0.000128582 -0.000147809 0.000239568 18 1 0.000024999 -0.000021724 0.000032987 19 8 0.000035825 -0.000005391 -0.000034341 20 8 -0.000035601 0.000019968 -0.000015161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267546 RMS 0.000060401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308895 RMS 0.000035587 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.71D-06 DEPred=-1.15D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7344D-02 Trust test= 1.49D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00296 0.00323 0.00482 0.00522 Eigenvalues --- 0.00711 0.01249 0.03475 0.03960 0.04531 Eigenvalues --- 0.04749 0.04836 0.05141 0.05395 0.05591 Eigenvalues --- 0.05706 0.05828 0.07765 0.08083 0.08528 Eigenvalues --- 0.12337 0.15507 0.15996 0.16000 0.16003 Eigenvalues --- 0.16061 0.16106 0.16570 0.16765 0.18076 Eigenvalues --- 0.19542 0.20546 0.24806 0.25702 0.28215 Eigenvalues --- 0.28737 0.29887 0.31004 0.32481 0.33911 Eigenvalues --- 0.33963 0.34074 0.34138 0.34147 0.34240 Eigenvalues --- 0.34387 0.34426 0.34764 0.35624 0.37077 Eigenvalues --- 0.39028 0.43168 0.52175 0.69999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.74764001D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25610 -0.31128 0.01673 0.03123 0.00722 Iteration 1 RMS(Cart)= 0.00202008 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05544 0.00001 -0.00006 0.00005 0.00000 2.05544 R2 2.05673 -0.00001 -0.00005 -0.00001 -0.00006 2.05667 R3 2.05999 0.00000 -0.00005 0.00003 -0.00002 2.05997 R4 2.85662 -0.00002 -0.00001 -0.00004 -0.00005 2.85657 R5 2.05875 0.00003 -0.00004 0.00008 0.00004 2.05879 R6 2.90311 -0.00002 -0.00007 0.00006 -0.00001 2.90311 R7 2.74385 -0.00004 -0.00014 -0.00004 -0.00017 2.74368 R8 2.06838 0.00002 -0.00003 0.00005 0.00002 2.06839 R9 2.88478 -0.00003 -0.00009 -0.00019 -0.00028 2.88450 R10 2.69399 0.00000 0.00003 0.00002 0.00005 2.69405 R11 2.06144 -0.00002 -0.00008 0.00001 -0.00008 2.06136 R12 2.06248 0.00000 -0.00005 0.00000 -0.00004 2.06244 R13 2.88171 -0.00001 0.00001 -0.00005 -0.00004 2.88167 R14 2.05620 -0.00001 -0.00004 0.00000 -0.00004 2.05616 R15 2.05851 -0.00002 -0.00005 -0.00003 -0.00008 2.05843 R16 2.06207 0.00000 -0.00005 0.00003 -0.00002 2.06205 R17 2.46000 -0.00031 -0.00012 -0.00027 -0.00039 2.45961 R18 1.81853 -0.00005 -0.00014 0.00000 -0.00014 1.81839 R19 2.68789 0.00001 -0.00006 0.00014 0.00008 2.68797 A1 1.90331 -0.00001 -0.00002 -0.00005 -0.00007 1.90325 A2 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A3 1.90923 -0.00001 -0.00001 -0.00008 -0.00009 1.90914 A4 1.89854 0.00000 0.00000 0.00003 0.00002 1.89856 A5 1.93034 0.00002 0.00007 0.00014 0.00022 1.93056 A6 1.92764 -0.00001 -0.00004 -0.00005 -0.00009 1.92755 A7 1.95556 0.00001 0.00003 -0.00010 -0.00007 1.95549 A8 1.97656 -0.00003 -0.00008 -0.00029 -0.00037 1.97618 A9 1.86403 0.00000 -0.00007 0.00005 -0.00002 1.86401 A10 1.90362 -0.00001 -0.00008 -0.00025 -0.00033 1.90328 A11 1.85255 -0.00001 -0.00007 0.00012 0.00005 1.85260 A12 1.90657 0.00003 0.00027 0.00053 0.00081 1.90737 A13 1.90527 0.00000 -0.00011 0.00025 0.00014 1.90541 A14 2.01110 0.00006 0.00019 0.00047 0.00065 2.01176 A15 1.77726 -0.00005 -0.00010 -0.00040 -0.00050 1.77676 A16 1.92140 -0.00002 -0.00005 0.00003 -0.00002 1.92138 A17 1.88512 0.00001 -0.00002 -0.00014 -0.00016 1.88496 A18 1.95575 0.00000 0.00009 -0.00026 -0.00018 1.95557 A19 1.86683 -0.00002 -0.00010 -0.00022 -0.00032 1.86651 A20 1.91300 -0.00001 -0.00001 0.00003 0.00002 1.91302 A21 1.98709 0.00001 0.00000 -0.00009 -0.00009 1.98700 A22 1.86722 0.00001 0.00008 0.00012 0.00020 1.86742 A23 1.89436 0.00000 0.00004 0.00003 0.00007 1.89443 A24 1.93036 0.00000 0.00000 0.00013 0.00013 1.93049 A25 1.95449 0.00000 -0.00006 0.00000 -0.00006 1.95444 A26 1.92782 -0.00001 0.00010 -0.00012 -0.00003 1.92780 A27 1.93037 0.00000 -0.00003 0.00001 -0.00002 1.93035 A28 1.88115 0.00001 0.00002 0.00009 0.00011 1.88126 A29 1.88591 0.00000 0.00001 0.00002 0.00003 1.88593 A30 1.88168 0.00000 -0.00002 0.00000 -0.00003 1.88165 A31 1.97205 0.00002 0.00003 0.00010 0.00012 1.97217 A32 1.88694 0.00000 -0.00005 -0.00002 -0.00006 1.88688 A33 1.77289 -0.00001 -0.00006 -0.00009 -0.00015 1.77274 D1 -1.17110 0.00000 -0.00014 -0.00085 -0.00099 -1.17208 D2 0.99118 -0.00002 -0.00028 -0.00149 -0.00177 0.98941 D3 3.09057 0.00000 -0.00004 -0.00097 -0.00101 3.08957 D4 0.92561 0.00000 -0.00012 -0.00087 -0.00099 0.92461 D5 3.08788 -0.00002 -0.00027 -0.00151 -0.00178 3.08610 D6 -1.09591 0.00000 -0.00002 -0.00099 -0.00101 -1.09692 D7 3.02827 0.00001 -0.00010 -0.00078 -0.00088 3.02739 D8 -1.09264 -0.00002 -0.00025 -0.00142 -0.00167 -1.09430 D9 1.00675 0.00001 0.00000 -0.00090 -0.00090 1.00585 D10 0.75593 -0.00001 -0.00152 -0.00077 -0.00229 0.75364 D11 2.92801 0.00001 -0.00154 -0.00018 -0.00172 2.92629 D12 -1.23426 0.00001 -0.00140 -0.00052 -0.00193 -1.23618 D13 2.94635 -0.00002 -0.00160 -0.00131 -0.00291 2.94345 D14 -1.16476 0.00000 -0.00162 -0.00072 -0.00234 -1.16710 D15 0.95616 0.00000 -0.00148 -0.00106 -0.00254 0.95362 D16 -1.31908 -0.00001 -0.00157 -0.00101 -0.00258 -1.32167 D17 0.85299 0.00000 -0.00159 -0.00042 -0.00201 0.85098 D18 2.97391 0.00000 -0.00145 -0.00076 -0.00222 2.97169 D19 2.41395 0.00000 0.00130 -0.00022 0.00108 2.41503 D20 0.32467 -0.00001 0.00133 -0.00019 0.00114 0.32581 D21 -1.72553 -0.00001 0.00132 -0.00023 0.00109 -1.72444 D22 2.60228 -0.00001 0.00119 0.00160 0.00279 2.60506 D23 0.58385 -0.00001 0.00115 0.00156 0.00271 0.58656 D24 -1.58848 -0.00002 0.00116 0.00143 0.00259 -1.58588 D25 -1.51730 0.00001 0.00114 0.00231 0.00345 -1.51385 D26 2.74746 0.00002 0.00111 0.00228 0.00338 2.75084 D27 0.57513 0.00001 0.00112 0.00214 0.00326 0.57840 D28 0.58100 0.00001 0.00113 0.00198 0.00311 0.58411 D29 -1.43743 0.00002 0.00109 0.00195 0.00304 -1.43439 D30 2.67343 0.00001 0.00111 0.00181 0.00292 2.67635 D31 2.80754 -0.00003 -0.00031 -0.00074 -0.00105 2.80649 D32 0.80245 -0.00001 -0.00013 -0.00079 -0.00092 0.80153 D33 -1.31683 0.00001 -0.00010 -0.00057 -0.00067 -1.31751 D34 1.08267 0.00000 -0.00027 -0.00008 -0.00035 1.08232 D35 -3.10370 0.00001 -0.00022 -0.00005 -0.00027 -3.10396 D36 -1.02194 0.00000 -0.00021 -0.00012 -0.00033 -1.02227 D37 -3.12370 -0.00001 -0.00037 -0.00040 -0.00077 -3.12447 D38 -1.02688 -0.00001 -0.00032 -0.00036 -0.00068 -1.02756 D39 1.05488 -0.00001 -0.00031 -0.00043 -0.00075 1.05413 D40 -1.08030 0.00000 -0.00025 -0.00016 -0.00041 -1.08072 D41 1.01652 0.00001 -0.00020 -0.00013 -0.00033 1.01619 D42 3.09827 0.00000 -0.00019 -0.00020 -0.00039 3.09788 D43 1.97591 0.00000 -0.00030 0.00100 0.00070 1.97661 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005876 0.001800 NO RMS Displacement 0.002020 0.001200 NO Predicted change in Energy=-2.815411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704117 -2.187385 0.602835 2 1 0 -0.196504 -2.752623 0.373784 3 1 0 1.574693 -2.778069 0.324122 4 1 0 0.734004 -2.003538 1.676893 5 6 0 0.682736 -0.880257 -0.156109 6 1 0 0.767919 -1.030607 -1.231783 7 6 0 -0.564303 -0.031362 0.134343 8 1 0 -0.767666 -0.047532 1.209710 9 6 0 -0.502615 1.409428 -0.365913 10 1 0 -1.523956 1.705554 -0.608955 11 1 0 0.070845 1.450800 -1.293586 12 6 0 0.057478 2.393296 0.655683 13 1 0 1.085002 2.158811 0.926078 14 1 0 0.041356 3.406744 0.256707 15 1 0 -0.542647 2.383769 1.566976 16 8 0 1.868151 -0.143424 0.243711 17 8 0 2.459156 0.448772 -0.753337 18 1 0 -3.248902 0.046814 -0.736139 19 8 0 -1.585995 -0.781221 -0.518553 20 8 0 -2.840239 -0.383153 0.021519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087693 0.000000 3 H 1.088343 1.772076 0.000000 4 H 1.090089 1.767786 1.771058 0.000000 5 C 1.511634 2.135322 2.151255 2.150415 0.000000 6 H 2.169800 2.544267 2.474944 3.067270 1.089466 7 C 2.544958 2.756423 3.486505 2.820380 1.536259 8 H 2.667098 2.888341 3.704962 2.509827 2.159296 9 C 3.915576 4.238339 4.725091 4.165408 2.586838 10 H 4.646259 4.754287 5.529478 4.907225 3.429428 11 H 4.151365 4.529940 4.770939 4.603909 2.664975 12 C 4.626399 5.159888 5.399526 4.564286 3.430175 13 H 4.374812 5.105826 4.997492 4.244063 3.250982 14 H 5.643876 6.165070 6.372408 5.636297 4.354328 15 H 4.835228 5.284509 5.715976 4.570599 3.889016 16 O 2.379438 3.329810 2.652157 2.607743 1.451892 17 O 3.445096 4.309508 3.515066 3.859532 2.297535 18 H 4.734010 4.287879 5.689568 5.088242 4.080891 19 O 2.911945 2.571648 3.832421 3.420006 2.299633 20 O 4.019408 3.567606 5.031780 4.259240 3.562305 6 7 8 9 10 6 H 0.000000 7 C 2.153974 0.000000 8 H 3.047187 1.094547 0.000000 9 C 2.884052 1.526412 2.162307 0.000000 10 H 3.623145 2.119033 2.636822 1.090824 0.000000 11 H 2.578199 2.153879 3.035554 1.091396 1.754140 12 C 3.973709 2.556828 2.635422 1.524913 2.138511 13 H 3.863844 2.853753 2.894956 2.179758 3.060789 14 H 4.736410 3.493189 3.673521 2.161674 2.468526 15 H 4.605279 2.808160 2.467690 2.164948 2.481455 16 O 2.043205 2.437488 2.808893 2.898882 3.956279 17 O 2.297336 3.187445 3.809495 3.137682 4.179178 18 H 4.188239 2.823282 3.154642 3.088021 2.396462 19 O 2.472206 1.425629 2.048135 2.448664 2.489191 20 O 3.874115 2.305726 2.412468 2.971184 2.548097 11 12 13 14 15 11 H 0.000000 12 C 2.165208 0.000000 13 H 2.541005 1.088073 0.000000 14 H 2.495997 1.089275 1.759146 0.000000 15 H 3.070768 1.091190 1.763689 1.761914 0.000000 16 O 2.852216 3.143755 2.525714 3.992623 3.734926 17 O 2.645744 3.396257 2.762783 3.951651 4.258977 18 H 3.647278 4.286641 5.099629 4.806316 4.253176 19 O 2.885777 3.762631 4.226698 4.559425 3.931306 20 O 3.683381 4.062954 4.763122 4.766784 3.914489 16 17 18 19 20 16 O 0.000000 17 O 1.301571 0.000000 18 H 5.213494 5.722219 0.000000 19 O 3.594295 4.234531 1.870359 0.000000 20 O 4.719722 5.419972 0.962249 1.422415 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 0.648947 -2.211807 0.583457 2 1 0 -0.269325 -2.747734 0.354040 3 1 0 1.500041 -2.825505 0.294486 4 1 0 0.689866 -2.039162 1.659010 5 6 0 0.662691 -0.897459 -0.163093 6 1 0 0.737783 -1.040038 -1.240576 7 6 0 -0.556920 -0.014562 0.142084 8 1 0 -0.755112 -0.034894 1.218346 9 6 0 -0.454816 1.428443 -0.344995 10 1 0 -1.468100 1.757190 -0.579684 11 1 0 0.114820 1.461525 -1.275353 12 6 0 0.139686 2.385407 0.682694 13 1 0 1.161133 2.117827 0.945278 14 1 0 0.151776 3.402637 0.293314 15 1 0 -0.455736 2.385106 1.597116 16 8 0 1.871635 -0.200135 0.237136 17 8 0 2.474900 0.383637 -0.757534 18 1 0 -3.242451 0.151904 -0.712979 19 8 0 -1.603914 -0.727378 -0.512220 20 8 0 -2.842900 -0.297248 0.038384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455379 1.2704496 0.8689274 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 505.4683788611 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 = 505.4561995601 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-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000132 0.000522 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858699744 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006014 0.000003121 -0.000014039 2 1 -0.000011495 -0.000002585 0.000000869 3 1 -0.000001718 -0.000012041 -0.000002405 4 1 0.000004713 0.000001180 0.000011717 5 6 0.000023204 -0.000022110 0.000032784 6 1 -0.000000374 0.000010400 -0.000025505 7 6 0.000023839 -0.000000595 0.000000493 8 1 -0.000011568 0.000008950 0.000014562 9 6 0.000013555 0.000002169 0.000017077 10 1 -0.000007844 0.000002222 0.000008176 11 1 0.000017788 -0.000012725 -0.000016849 12 6 0.000016422 0.000004174 -0.000008572 13 1 -0.000009272 0.000013207 0.000006938 14 1 -0.000003597 0.000005896 -0.000001401 15 1 -0.000002832 0.000001834 0.000010866 16 8 0.000024897 0.000060411 -0.000099902 17 8 -0.000058101 -0.000060234 0.000085022 18 1 -0.000014444 0.000012612 -0.000015999 19 8 -0.000011875 0.000003063 -0.000017179 20 8 0.000002688 -0.000018947 0.000013347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099902 RMS 0.000024790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118541 RMS 0.000017458 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.38D-07 DEPred=-2.82D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00299 0.00412 0.00496 0.00508 Eigenvalues --- 0.00698 0.01230 0.03507 0.04003 0.04373 Eigenvalues --- 0.04753 0.04907 0.05167 0.05399 0.05592 Eigenvalues --- 0.05699 0.05825 0.07808 0.08178 0.08481 Eigenvalues --- 0.12502 0.15891 0.15996 0.16002 0.16035 Eigenvalues --- 0.16112 0.16205 0.16641 0.16884 0.18067 Eigenvalues --- 0.19623 0.21749 0.24157 0.25750 0.28333 Eigenvalues --- 0.28738 0.30152 0.31034 0.32318 0.33929 Eigenvalues --- 0.33977 0.34069 0.34139 0.34198 0.34260 Eigenvalues --- 0.34402 0.34480 0.34844 0.36262 0.37848 Eigenvalues --- 0.38986 0.43861 0.53865 0.61108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.02692782D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00828 0.11626 -0.27228 0.11379 0.03395 Iteration 1 RMS(Cart)= 0.00136832 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05544 0.00001 -0.00002 0.00004 0.00002 2.05546 R2 2.05667 0.00001 -0.00002 0.00001 -0.00001 2.05666 R3 2.05997 0.00001 -0.00001 0.00003 0.00002 2.05999 R4 2.85657 0.00001 -0.00001 0.00002 0.00001 2.85658 R5 2.05879 0.00002 0.00002 0.00003 0.00005 2.05885 R6 2.90311 0.00001 -0.00007 0.00007 0.00000 2.90311 R7 2.74368 -0.00003 -0.00010 -0.00001 -0.00010 2.74358 R8 2.06839 0.00002 0.00002 0.00001 0.00003 2.06843 R9 2.88450 0.00001 0.00003 -0.00010 -0.00007 2.88443 R10 2.69405 0.00003 -0.00002 0.00009 0.00007 2.69412 R11 2.06136 0.00001 -0.00005 0.00005 0.00000 2.06136 R12 2.06244 0.00002 0.00000 0.00003 0.00004 2.06248 R13 2.88167 0.00002 0.00002 0.00000 0.00002 2.88168 R14 2.05616 -0.00001 -0.00002 -0.00002 -0.00004 2.05612 R15 2.05843 0.00001 -0.00002 0.00001 -0.00001 2.05842 R16 2.06205 0.00001 -0.00002 0.00003 0.00001 2.06206 R17 2.45961 -0.00012 -0.00019 -0.00007 -0.00026 2.45935 R18 1.81839 0.00002 -0.00006 0.00006 -0.00001 1.81838 R19 2.68797 0.00001 -0.00009 0.00012 0.00003 2.68801 A1 1.90325 0.00000 -0.00001 -0.00003 -0.00004 1.90321 A2 1.89424 0.00000 -0.00002 0.00001 -0.00001 1.89423 A3 1.90914 0.00000 -0.00001 -0.00002 -0.00003 1.90911 A4 1.89856 0.00000 0.00000 0.00000 -0.00001 1.89855 A5 1.93056 0.00001 0.00005 0.00006 0.00011 1.93067 A6 1.92755 0.00000 -0.00001 -0.00003 -0.00004 1.92752 A7 1.95549 0.00000 0.00003 0.00004 0.00007 1.95556 A8 1.97618 0.00001 0.00002 -0.00001 0.00001 1.97619 A9 1.86401 0.00001 0.00002 0.00016 0.00017 1.86419 A10 1.90328 -0.00001 -0.00002 -0.00021 -0.00024 1.90305 A11 1.85260 0.00000 -0.00001 -0.00008 -0.00009 1.85251 A12 1.90737 -0.00001 -0.00004 0.00012 0.00008 1.90745 A13 1.90541 0.00001 -0.00004 0.00025 0.00021 1.90562 A14 2.01176 0.00000 -0.00002 0.00008 0.00006 2.01182 A15 1.77676 -0.00001 -0.00008 -0.00007 -0.00015 1.77661 A16 1.92138 -0.00001 0.00001 -0.00002 -0.00001 1.92137 A17 1.88496 0.00000 0.00003 -0.00002 0.00001 1.88497 A18 1.95557 0.00000 0.00010 -0.00023 -0.00013 1.95544 A19 1.86651 -0.00002 -0.00005 -0.00013 -0.00018 1.86633 A20 1.91302 -0.00003 -0.00003 -0.00006 -0.00009 1.91293 A21 1.98700 0.00005 0.00007 0.00008 0.00015 1.98715 A22 1.86742 0.00001 0.00002 0.00008 0.00010 1.86752 A23 1.89443 -0.00002 -0.00003 -0.00005 -0.00008 1.89435 A24 1.93049 0.00000 0.00001 0.00008 0.00009 1.93058 A25 1.95444 0.00002 0.00000 0.00011 0.00011 1.95455 A26 1.92780 -0.00001 0.00004 -0.00010 -0.00006 1.92774 A27 1.93035 0.00000 -0.00001 0.00000 -0.00002 1.93033 A28 1.88126 -0.00001 0.00001 0.00001 0.00002 1.88128 A29 1.88593 -0.00001 -0.00001 -0.00001 -0.00002 1.88591 A30 1.88165 0.00000 -0.00003 -0.00002 -0.00004 1.88161 A31 1.97217 -0.00002 -0.00003 0.00008 0.00004 1.97222 A32 1.88688 0.00003 0.00003 0.00005 0.00008 1.88696 A33 1.77274 0.00001 0.00001 0.00001 0.00002 1.77276 D1 -1.17208 0.00000 -0.00009 -0.00082 -0.00090 -1.17299 D2 0.98941 0.00000 -0.00008 -0.00108 -0.00116 0.98825 D3 3.08957 -0.00001 -0.00010 -0.00084 -0.00093 3.08863 D4 0.92461 0.00000 -0.00008 -0.00082 -0.00090 0.92371 D5 3.08610 0.00000 -0.00007 -0.00108 -0.00115 3.08495 D6 -1.09692 -0.00001 -0.00009 -0.00084 -0.00093 -1.09786 D7 3.02739 0.00000 -0.00005 -0.00080 -0.00086 3.02653 D8 -1.09430 0.00000 -0.00004 -0.00107 -0.00111 -1.09541 D9 1.00585 -0.00001 -0.00006 -0.00083 -0.00089 1.00496 D10 0.75364 0.00000 -0.00035 -0.00154 -0.00189 0.75175 D11 2.92629 0.00000 -0.00038 -0.00131 -0.00169 2.92459 D12 -1.23618 0.00000 -0.00033 -0.00159 -0.00192 -1.23810 D13 2.94345 0.00000 -0.00032 -0.00167 -0.00198 2.94146 D14 -1.16710 0.00001 -0.00035 -0.00143 -0.00178 -1.16888 D15 0.95362 0.00000 -0.00030 -0.00171 -0.00201 0.95161 D16 -1.32167 -0.00001 -0.00036 -0.00181 -0.00218 -1.32384 D17 0.85098 -0.00001 -0.00040 -0.00158 -0.00197 0.84900 D18 2.97169 -0.00002 -0.00034 -0.00186 -0.00220 2.96949 D19 2.41503 0.00000 -0.00023 0.00039 0.00016 2.41519 D20 0.32581 -0.00001 -0.00026 0.00030 0.00004 0.32585 D21 -1.72444 0.00001 -0.00021 0.00054 0.00033 -1.72411 D22 2.60506 -0.00001 0.00002 -0.00012 -0.00010 2.60496 D23 0.58656 -0.00001 0.00003 -0.00011 -0.00008 0.58648 D24 -1.58588 -0.00002 -0.00001 -0.00023 -0.00024 -1.58612 D25 -1.51385 0.00000 -0.00005 0.00026 0.00021 -1.51363 D26 2.75084 0.00001 -0.00003 0.00027 0.00024 2.75108 D27 0.57840 -0.00001 -0.00007 0.00015 0.00008 0.57848 D28 0.58411 0.00000 0.00006 0.00007 0.00014 0.58425 D29 -1.43439 0.00001 0.00008 0.00009 0.00016 -1.43423 D30 2.67635 0.00000 0.00004 -0.00003 0.00001 2.67636 D31 2.80649 0.00000 -0.00021 -0.00024 -0.00045 2.80604 D32 0.80153 -0.00001 -0.00014 -0.00048 -0.00062 0.80091 D33 -1.31751 -0.00001 -0.00023 -0.00030 -0.00053 -1.31804 D34 1.08232 0.00000 -0.00008 0.00036 0.00027 1.08259 D35 -3.10396 0.00001 -0.00004 0.00038 0.00034 -3.10363 D36 -1.02227 0.00000 -0.00006 0.00030 0.00024 -1.02203 D37 -3.12447 0.00000 -0.00012 0.00021 0.00009 -3.12438 D38 -1.02756 0.00000 -0.00008 0.00023 0.00015 -1.02741 D39 1.05413 0.00000 -0.00009 0.00015 0.00005 1.05418 D40 -1.08072 0.00000 -0.00010 0.00031 0.00021 -1.08050 D41 1.01619 0.00000 -0.00006 0.00033 0.00027 1.01646 D42 3.09788 0.00000 -0.00008 0.00025 0.00018 3.09806 D43 1.97661 0.00000 -0.00024 0.00048 0.00023 1.97684 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005545 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-9.746708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704509 -2.186933 0.603808 2 1 0 -0.196768 -2.751921 0.376688 3 1 0 1.574318 -2.778399 0.324371 4 1 0 0.736128 -2.002039 1.677646 5 6 0 0.682588 -0.880515 -0.156348 6 1 0 0.766914 -1.031811 -1.231986 7 6 0 -0.564351 -0.031440 0.134010 8 1 0 -0.768422 -0.048061 1.209254 9 6 0 -0.502212 1.409530 -0.365552 10 1 0 -1.523460 1.705752 -0.608868 11 1 0 0.071678 1.451134 -1.292971 12 6 0 0.057380 2.393053 0.656664 13 1 0 1.084814 2.158682 0.927422 14 1 0 0.041202 3.406646 0.258073 15 1 0 -0.543122 2.383091 1.567713 16 8 0 1.868218 -0.143179 0.241709 17 8 0 2.458195 0.448167 -0.756271 18 1 0 -3.248833 0.047130 -0.737458 19 8 0 -1.585819 -0.780763 -0.519934 20 8 0 -2.840328 -0.383306 0.020017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087702 0.000000 3 H 1.088340 1.772057 0.000000 4 H 1.090099 1.767799 1.771060 0.000000 5 C 1.511636 2.135311 2.151334 2.150399 0.000000 6 H 2.169871 2.544660 2.474817 3.067287 1.089494 7 C 2.544969 2.755907 3.486535 2.820872 1.536260 8 H 2.666621 2.886314 3.704888 2.510197 2.159462 9 C 3.915403 4.238147 4.725116 4.164966 2.586856 10 H 4.646227 4.754185 5.529446 4.907300 3.429315 11 H 4.151358 4.530507 4.771024 4.603310 2.664904 12 C 4.625780 5.158850 5.399577 4.562886 3.430469 13 H 4.374212 5.104878 4.997805 4.242171 3.251625 14 H 5.643371 6.164304 6.372568 5.634889 4.354638 15 H 4.834338 5.282694 5.715806 4.569237 3.889200 16 O 2.379551 3.329853 2.652847 2.607471 1.451838 17 O 3.445139 4.309639 3.515644 3.859142 2.297409 18 H 4.734865 4.288485 5.689805 5.090356 4.080966 19 O 2.913025 2.572714 3.832737 3.422326 2.299526 20 O 4.019920 3.567346 5.031720 4.261346 3.562199 6 7 8 9 10 6 H 0.000000 7 C 2.153822 0.000000 8 H 3.047075 1.094564 0.000000 9 C 2.884707 1.526374 2.162279 0.000000 10 H 3.623304 2.118866 2.636572 1.090824 0.000000 11 H 2.579163 2.153795 3.035537 1.091415 1.754221 12 C 3.974937 2.556929 2.635591 1.524922 2.138460 13 H 3.865662 2.854100 2.895450 2.179831 3.060789 14 H 4.737809 3.493211 3.673587 2.161638 2.468359 15 H 4.606090 2.808188 2.467743 2.164950 2.481402 16 O 2.043113 2.437515 2.810172 2.898036 3.955440 17 O 2.297188 3.187226 3.810589 3.137020 4.178137 18 H 4.187468 2.823485 3.154549 3.088426 2.396764 19 O 2.470910 1.425666 2.048189 2.448555 2.488886 20 O 3.873017 2.305834 2.412357 2.971482 2.548294 11 12 13 14 15 11 H 0.000000 12 C 2.165293 0.000000 13 H 2.541105 1.088053 0.000000 14 H 2.496136 1.089270 1.759139 0.000000 15 H 3.070837 1.091198 1.763663 1.761890 0.000000 16 O 2.850374 3.143850 2.526359 3.992432 3.735624 17 O 2.643758 3.397481 2.765296 3.952639 4.260603 18 H 3.647686 4.286954 5.100096 4.806429 4.253399 19 O 2.885523 3.762658 4.226992 4.559264 3.931344 20 O 3.683596 4.063274 4.763594 4.766930 3.914776 16 17 18 19 20 16 O 0.000000 17 O 1.301432 0.000000 18 H 5.213367 5.721133 0.000000 19 O 3.594021 4.233223 1.870384 0.000000 20 O 4.719874 5.419254 0.962246 1.422431 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 0.650103 -2.211070 0.585444 2 1 0 -0.268596 -2.747097 0.357929 3 1 0 1.500650 -2.825266 0.295932 4 1 0 0.692593 -2.037265 1.660759 5 6 0 0.662912 -0.897503 -0.162501 6 1 0 0.737296 -1.041124 -1.239923 7 6 0 -0.556938 -0.014810 0.142317 8 1 0 -0.755972 -0.035491 1.218434 9 6 0 -0.454817 1.428325 -0.344256 10 1 0 -1.468092 1.756783 -0.579384 11 1 0 0.115356 1.461692 -1.274297 12 6 0 0.138724 2.385300 0.683992 13 1 0 1.160147 2.118224 0.947097 14 1 0 0.150457 3.402623 0.294859 15 1 0 -0.457198 2.384497 1.598097 16 8 0 1.871787 -0.199192 0.236015 17 8 0 2.473910 0.383842 -0.759597 18 1 0 -3.242301 0.151006 -0.714070 19 8 0 -1.603372 -0.727539 -0.513058 20 8 0 -2.842856 -0.298365 0.037214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451079 1.2703493 0.8691202 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 505.4694926620 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 = 505.4573142604 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-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000019 -0.000169 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858699805 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008216 0.000014565 -0.000006265 2 1 -0.000012503 0.000000667 -0.000003558 3 1 0.000001019 -0.000009689 -0.000002811 4 1 0.000003530 0.000001105 0.000006265 5 6 0.000005086 -0.000018762 -0.000003572 6 1 -0.000003236 0.000002458 -0.000008084 7 6 -0.000004800 -0.000002340 0.000009566 8 1 -0.000004609 0.000000141 0.000001066 9 6 0.000010934 0.000010491 0.000007961 10 1 -0.000004941 0.000009173 -0.000003801 11 1 0.000000248 0.000002433 -0.000006362 12 6 -0.000001821 -0.000003738 -0.000009281 13 1 0.000009514 -0.000000160 0.000003376 14 1 0.000001191 0.000009264 -0.000002391 15 1 -0.000001565 0.000000211 0.000008267 16 8 -0.000003476 -0.000000725 0.000025320 17 8 0.000005368 -0.000000482 -0.000012677 18 1 -0.000010497 0.000014090 -0.000020788 19 8 -0.000014678 -0.000011521 -0.000002622 20 8 0.000017020 -0.000017181 0.000020392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025320 RMS 0.000009157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027665 RMS 0.000006489 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.05D-08 DEPred=-9.75D-08 R= 6.20D-01 Trust test= 6.20D-01 RLast= 6.76D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00298 0.00410 0.00445 0.00517 Eigenvalues --- 0.00707 0.01199 0.03507 0.03998 0.04342 Eigenvalues --- 0.04788 0.05006 0.05199 0.05399 0.05585 Eigenvalues --- 0.05698 0.05823 0.07789 0.08236 0.08584 Eigenvalues --- 0.12483 0.15803 0.15996 0.16000 0.16037 Eigenvalues --- 0.16116 0.16144 0.16686 0.16973 0.17987 Eigenvalues --- 0.19606 0.21724 0.24808 0.25711 0.28386 Eigenvalues --- 0.29048 0.30189 0.31275 0.32667 0.33944 Eigenvalues --- 0.33982 0.34085 0.34156 0.34224 0.34270 Eigenvalues --- 0.34412 0.34502 0.34826 0.36188 0.36981 Eigenvalues --- 0.39329 0.43076 0.54215 0.60851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.11730897D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94373 0.18324 -0.17799 0.01310 0.03792 Iteration 1 RMS(Cart)= 0.00032350 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00001 0.00001 0.00002 0.00003 2.05548 R2 2.05666 0.00001 0.00000 0.00002 0.00002 2.05668 R3 2.05999 0.00001 0.00001 0.00001 0.00002 2.06001 R4 2.85658 -0.00001 -0.00001 -0.00002 -0.00003 2.85655 R5 2.05885 0.00001 0.00002 0.00000 0.00002 2.05887 R6 2.90311 0.00001 -0.00001 0.00005 0.00004 2.90315 R7 2.74358 0.00001 0.00000 0.00000 0.00000 2.74358 R8 2.06843 0.00000 0.00002 -0.00001 0.00001 2.06843 R9 2.88443 0.00003 0.00002 0.00006 0.00007 2.88450 R10 2.69412 0.00002 -0.00002 0.00007 0.00005 2.69417 R11 2.06136 0.00001 0.00000 0.00002 0.00002 2.06138 R12 2.06248 0.00001 0.00001 0.00001 0.00002 2.06250 R13 2.88168 0.00000 -0.00001 0.00002 0.00001 2.88170 R14 2.05612 0.00001 0.00000 0.00001 0.00001 2.05613 R15 2.05842 0.00001 0.00000 0.00002 0.00002 2.05844 R16 2.06206 0.00001 0.00001 0.00001 0.00002 2.06209 R17 2.45935 0.00001 -0.00008 0.00005 -0.00003 2.45933 R18 1.81838 0.00003 0.00000 0.00004 0.00004 1.81842 R19 2.68801 -0.00001 -0.00001 0.00000 -0.00001 2.68800 A1 1.90321 0.00000 0.00000 0.00000 -0.00001 1.90321 A2 1.89423 0.00000 -0.00001 0.00002 0.00001 1.89424 A3 1.90911 -0.00001 -0.00001 -0.00006 -0.00006 1.90905 A4 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A5 1.93067 0.00001 0.00001 0.00006 0.00007 1.93073 A6 1.92752 0.00000 0.00000 -0.00001 -0.00001 1.92751 A7 1.95556 0.00000 -0.00001 0.00004 0.00003 1.95559 A8 1.97619 0.00000 0.00000 -0.00001 -0.00001 1.97619 A9 1.86419 0.00000 0.00003 -0.00001 0.00002 1.86421 A10 1.90305 0.00000 -0.00001 -0.00007 -0.00008 1.90297 A11 1.85251 0.00000 0.00003 0.00000 0.00003 1.85254 A12 1.90745 0.00000 -0.00004 0.00004 0.00001 1.90746 A13 1.90562 0.00000 0.00002 0.00003 0.00005 1.90567 A14 2.01182 0.00000 -0.00001 0.00001 0.00000 2.01182 A15 1.77661 -0.00001 -0.00003 -0.00004 -0.00007 1.77654 A16 1.92137 0.00000 0.00002 -0.00001 0.00002 1.92138 A17 1.88497 0.00000 0.00000 -0.00003 -0.00003 1.88494 A18 1.95544 0.00001 -0.00001 0.00003 0.00002 1.95547 A19 1.86633 0.00000 -0.00001 0.00000 -0.00001 1.86633 A20 1.91293 0.00000 0.00000 -0.00002 -0.00002 1.91291 A21 1.98715 0.00001 0.00001 0.00009 0.00009 1.98724 A22 1.86752 0.00000 0.00000 -0.00002 -0.00003 1.86750 A23 1.89435 -0.00001 -0.00001 -0.00004 -0.00004 1.89431 A24 1.93058 0.00000 0.00001 -0.00002 -0.00001 1.93057 A25 1.95455 0.00000 0.00001 0.00004 0.00005 1.95460 A26 1.92774 0.00000 -0.00002 0.00000 -0.00001 1.92773 A27 1.93033 0.00000 0.00000 0.00000 0.00000 1.93033 A28 1.88128 0.00000 0.00001 -0.00002 -0.00001 1.88127 A29 1.88591 0.00000 0.00000 -0.00001 -0.00002 1.88589 A30 1.88161 0.00000 0.00000 -0.00001 -0.00002 1.88160 A31 1.97222 -0.00001 0.00000 -0.00002 -0.00002 1.97220 A32 1.88696 0.00000 0.00002 -0.00001 0.00001 1.88697 A33 1.77276 0.00000 0.00001 -0.00003 -0.00002 1.77274 D1 -1.17299 0.00000 -0.00005 -0.00054 -0.00060 -1.17359 D2 0.98825 0.00000 -0.00007 -0.00061 -0.00068 0.98757 D3 3.08863 0.00000 -0.00010 -0.00056 -0.00066 3.08797 D4 0.92371 0.00000 -0.00006 -0.00055 -0.00060 0.92311 D5 3.08495 0.00000 -0.00008 -0.00061 -0.00069 3.08426 D6 -1.09786 0.00000 -0.00010 -0.00056 -0.00067 -1.09852 D7 3.02653 0.00000 -0.00004 -0.00052 -0.00057 3.02597 D8 -1.09541 0.00000 -0.00006 -0.00059 -0.00065 -1.09606 D9 1.00496 0.00000 -0.00009 -0.00054 -0.00063 1.00434 D10 0.75175 0.00000 0.00030 -0.00016 0.00014 0.75189 D11 2.92459 0.00000 0.00034 -0.00014 0.00020 2.92480 D12 -1.23810 0.00000 0.00031 -0.00012 0.00019 -1.23791 D13 2.94146 0.00000 0.00028 -0.00016 0.00012 2.94158 D14 -1.16888 0.00000 0.00032 -0.00014 0.00018 -1.16869 D15 0.95161 0.00000 0.00028 -0.00012 0.00017 0.95178 D16 -1.32384 0.00000 0.00029 -0.00018 0.00011 -1.32373 D17 0.84900 0.00000 0.00033 -0.00015 0.00018 0.84918 D18 2.96949 0.00001 0.00029 -0.00013 0.00016 2.96965 D19 2.41519 0.00000 -0.00050 0.00010 -0.00040 2.41480 D20 0.32585 0.00000 -0.00052 0.00006 -0.00046 0.32539 D21 -1.72411 0.00000 -0.00051 0.00012 -0.00039 -1.72450 D22 2.60496 0.00000 -0.00005 0.00022 0.00016 2.60512 D23 0.58648 0.00000 -0.00004 0.00025 0.00021 0.58669 D24 -1.58612 0.00000 -0.00006 0.00022 0.00016 -1.58596 D25 -1.51363 0.00000 -0.00001 0.00026 0.00025 -1.51339 D26 2.75108 0.00000 0.00000 0.00029 0.00029 2.75137 D27 0.57848 0.00000 -0.00002 0.00026 0.00024 0.57872 D28 0.58425 0.00000 0.00000 0.00023 0.00023 0.58448 D29 -1.43423 0.00000 0.00001 0.00027 0.00028 -1.43395 D30 2.67636 0.00000 -0.00001 0.00024 0.00023 2.67659 D31 2.80604 0.00000 -0.00006 -0.00024 -0.00029 2.80575 D32 0.80091 0.00000 -0.00007 -0.00024 -0.00031 0.80061 D33 -1.31804 0.00000 -0.00009 -0.00023 -0.00032 -1.31836 D34 1.08259 0.00000 0.00000 0.00023 0.00023 1.08283 D35 -3.10363 0.00000 0.00001 0.00024 0.00025 -3.10338 D36 -1.02203 0.00000 0.00000 0.00022 0.00022 -1.02181 D37 -3.12438 0.00000 -0.00001 0.00026 0.00026 -3.12412 D38 -1.02741 0.00000 0.00000 0.00027 0.00027 -1.02714 D39 1.05418 0.00000 -0.00001 0.00025 0.00024 1.05443 D40 -1.08050 0.00000 -0.00001 0.00020 0.00019 -1.08031 D41 1.01646 0.00000 0.00000 0.00021 0.00021 1.01667 D42 3.09806 0.00000 -0.00001 0.00019 0.00018 3.09824 D43 1.97684 0.00000 0.00014 -0.00046 -0.00032 1.97652 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.988414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5363 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4518 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5264 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4257 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0881 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3014 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5317 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.3839 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7792 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6191 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4386 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.0451 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.2276 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.8101 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0366 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.1412 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.289 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.184 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.2687 -DE/DX = 0.0 ! ! A15 A(5,7,19) 101.7924 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.0863 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.001 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.0386 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.933 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.603 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.8551 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0011 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5382 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.614 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9874 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.4514 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5998 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7896 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0547 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8084 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.9997 -DE/DX = 0.0 ! ! A32 A(7,19,20) 108.1147 -DE/DX = 0.0 ! ! A33 A(18,20,19) 101.5715 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.2072 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 56.6226 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 176.9655 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.9248 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 176.7546 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -62.9025 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4075 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.7626 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 57.5802 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 43.072 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 167.5669 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -70.938 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 168.5334 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -66.9717 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 54.5234 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.8506 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 48.6443 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 170.1395 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 138.3803 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 18.6699 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -98.7845 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 149.253 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 33.6028 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -90.8779 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -86.7248 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 157.6251 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 33.1443 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 33.475 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -82.1752 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 153.344 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 160.7743 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 45.889 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -75.5181 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.0279 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -177.8247 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.5581 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.0137 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.8663 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.4003 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.9084 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.2391 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 177.5056 -DE/DX = 0.0 ! ! D43 D(7,19,20,18) 113.2647 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704509 -2.186933 0.603808 2 1 0 -0.196768 -2.751921 0.376688 3 1 0 1.574318 -2.778399 0.324371 4 1 0 0.736128 -2.002039 1.677646 5 6 0 0.682588 -0.880515 -0.156348 6 1 0 0.766914 -1.031811 -1.231986 7 6 0 -0.564351 -0.031440 0.134010 8 1 0 -0.768422 -0.048061 1.209254 9 6 0 -0.502212 1.409530 -0.365552 10 1 0 -1.523460 1.705752 -0.608868 11 1 0 0.071678 1.451134 -1.292971 12 6 0 0.057380 2.393053 0.656664 13 1 0 1.084814 2.158682 0.927422 14 1 0 0.041202 3.406646 0.258073 15 1 0 -0.543122 2.383091 1.567713 16 8 0 1.868218 -0.143179 0.241709 17 8 0 2.458195 0.448167 -0.756271 18 1 0 -3.248833 0.047130 -0.737458 19 8 0 -1.585819 -0.780763 -0.519934 20 8 0 -2.840328 -0.383306 0.020017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087702 0.000000 3 H 1.088340 1.772057 0.000000 4 H 1.090099 1.767799 1.771060 0.000000 5 C 1.511636 2.135311 2.151334 2.150399 0.000000 6 H 2.169871 2.544660 2.474817 3.067287 1.089494 7 C 2.544969 2.755907 3.486535 2.820872 1.536260 8 H 2.666621 2.886314 3.704888 2.510197 2.159462 9 C 3.915403 4.238147 4.725116 4.164966 2.586856 10 H 4.646227 4.754185 5.529446 4.907300 3.429315 11 H 4.151358 4.530507 4.771024 4.603310 2.664904 12 C 4.625780 5.158850 5.399577 4.562886 3.430469 13 H 4.374212 5.104878 4.997805 4.242171 3.251625 14 H 5.643371 6.164304 6.372568 5.634889 4.354638 15 H 4.834338 5.282694 5.715806 4.569237 3.889200 16 O 2.379551 3.329853 2.652847 2.607471 1.451838 17 O 3.445139 4.309639 3.515644 3.859142 2.297409 18 H 4.734865 4.288485 5.689805 5.090356 4.080966 19 O 2.913025 2.572714 3.832737 3.422326 2.299526 20 O 4.019920 3.567346 5.031720 4.261346 3.562199 6 7 8 9 10 6 H 0.000000 7 C 2.153822 0.000000 8 H 3.047075 1.094564 0.000000 9 C 2.884707 1.526374 2.162279 0.000000 10 H 3.623304 2.118866 2.636572 1.090824 0.000000 11 H 2.579163 2.153795 3.035537 1.091415 1.754221 12 C 3.974937 2.556929 2.635591 1.524922 2.138460 13 H 3.865662 2.854100 2.895450 2.179831 3.060789 14 H 4.737809 3.493211 3.673587 2.161638 2.468359 15 H 4.606090 2.808188 2.467743 2.164950 2.481402 16 O 2.043113 2.437515 2.810172 2.898036 3.955440 17 O 2.297188 3.187226 3.810589 3.137020 4.178137 18 H 4.187468 2.823485 3.154549 3.088426 2.396764 19 O 2.470910 1.425666 2.048189 2.448555 2.488886 20 O 3.873017 2.305834 2.412357 2.971482 2.548294 11 12 13 14 15 11 H 0.000000 12 C 2.165293 0.000000 13 H 2.541105 1.088053 0.000000 14 H 2.496136 1.089270 1.759139 0.000000 15 H 3.070837 1.091198 1.763663 1.761890 0.000000 16 O 2.850374 3.143850 2.526359 3.992432 3.735624 17 O 2.643758 3.397481 2.765296 3.952639 4.260603 18 H 3.647686 4.286954 5.100096 4.806429 4.253399 19 O 2.885523 3.762658 4.226992 4.559264 3.931344 20 O 3.683596 4.063274 4.763594 4.766930 3.914776 16 17 18 19 20 16 O 0.000000 17 O 1.301432 0.000000 18 H 5.213367 5.721133 0.000000 19 O 3.594021 4.233223 1.870384 0.000000 20 O 4.719874 5.419254 0.962246 1.422431 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 0.650103 -2.211070 0.585444 2 1 0 -0.268596 -2.747097 0.357929 3 1 0 1.500650 -2.825266 0.295932 4 1 0 0.692593 -2.037265 1.660759 5 6 0 0.662912 -0.897503 -0.162501 6 1 0 0.737296 -1.041124 -1.239923 7 6 0 -0.556938 -0.014810 0.142317 8 1 0 -0.755972 -0.035491 1.218434 9 6 0 -0.454817 1.428325 -0.344256 10 1 0 -1.468092 1.756783 -0.579384 11 1 0 0.115356 1.461692 -1.274297 12 6 0 0.138724 2.385300 0.683992 13 1 0 1.160147 2.118224 0.947097 14 1 0 0.150457 3.402623 0.294859 15 1 0 -0.457198 2.384497 1.598097 16 8 0 1.871787 -0.199192 0.236015 17 8 0 2.473910 0.383842 -0.759597 18 1 0 -3.242301 0.151006 -0.714070 19 8 0 -1.603372 -0.727539 -0.513058 20 8 0 -2.842856 -0.298365 0.037214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451079 1.2703493 0.8691202 ********************************************************************** 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 -- -19.37873 -19.32673 -19.32581 -19.32270 -10.36354 Alpha occ. eigenvalues -- -10.35601 -10.29127 -10.29088 -10.27683 -1.31334 Alpha occ. eigenvalues -- -1.25043 -1.04014 -0.99399 -0.88859 -0.85627 Alpha occ. eigenvalues -- -0.78665 -0.72404 -0.69679 -0.65519 -0.62251 Alpha occ. eigenvalues -- -0.61447 -0.58329 -0.56849 -0.54547 -0.54046 Alpha occ. eigenvalues -- -0.51959 -0.50385 -0.49306 -0.48396 -0.45659 Alpha occ. eigenvalues -- -0.44575 -0.44090 -0.42736 -0.40837 -0.37350 Alpha occ. eigenvalues -- -0.36562 -0.36122 Alpha virt. eigenvalues -- 0.02843 0.03514 0.03838 0.04224 0.05538 Alpha virt. eigenvalues -- 0.05734 0.05800 0.06179 0.07353 0.07934 Alpha virt. eigenvalues -- 0.07990 0.08907 0.10365 0.10828 0.10998 Alpha virt. eigenvalues -- 0.11396 0.11890 0.12182 0.12862 0.13290 Alpha virt. eigenvalues -- 0.13656 0.14208 0.14793 0.14971 0.15374 Alpha virt. eigenvalues -- 0.15510 0.16181 0.16346 0.16820 0.17645 Alpha virt. eigenvalues -- 0.18398 0.18740 0.19429 0.20099 0.20943 Alpha virt. eigenvalues -- 0.21380 0.22053 0.22120 0.22292 0.22923 Alpha virt. eigenvalues -- 0.23835 0.23994 0.24439 0.24812 0.25593 Alpha virt. eigenvalues -- 0.25906 0.26998 0.27444 0.27513 0.27694 Alpha virt. eigenvalues -- 0.28105 0.29086 0.29571 0.30230 0.30600 Alpha virt. eigenvalues -- 0.30903 0.32004 0.32456 0.33269 0.33433 Alpha virt. eigenvalues -- 0.33875 0.34475 0.35035 0.35463 0.35706 Alpha virt. eigenvalues -- 0.36384 0.37116 0.37360 0.37826 0.38113 Alpha virt. eigenvalues -- 0.38324 0.39263 0.39426 0.39744 0.40405 Alpha virt. eigenvalues -- 0.40793 0.41252 0.41501 0.42155 0.42300 Alpha virt. eigenvalues -- 0.42693 0.43418 0.43952 0.44296 0.44570 Alpha virt. eigenvalues -- 0.45136 0.45700 0.46123 0.46997 0.47363 Alpha virt. eigenvalues -- 0.48096 0.48551 0.49094 0.49252 0.49858 Alpha virt. eigenvalues -- 0.50525 0.51454 0.52581 0.52765 0.53284 Alpha virt. eigenvalues -- 0.53878 0.54095 0.54533 0.54576 0.56026 Alpha virt. eigenvalues -- 0.56297 0.56543 0.57582 0.57908 0.58312 Alpha virt. eigenvalues -- 0.59511 0.59684 0.60031 0.60389 0.61680 Alpha virt. eigenvalues -- 0.62012 0.63071 0.63590 0.64106 0.64697 Alpha virt. eigenvalues -- 0.65333 0.66854 0.66894 0.67729 0.69558 Alpha virt. eigenvalues -- 0.69931 0.70594 0.71245 0.72640 0.73189 Alpha virt. eigenvalues -- 0.73944 0.74800 0.75210 0.75500 0.76248 Alpha virt. eigenvalues -- 0.77204 0.77932 0.78477 0.78773 0.80028 Alpha virt. eigenvalues -- 0.80204 0.80637 0.80931 0.82193 0.82481 Alpha virt. eigenvalues -- 0.83323 0.84812 0.85689 0.85838 0.86357 Alpha virt. eigenvalues -- 0.87658 0.88282 0.88503 0.88836 0.89587 Alpha virt. eigenvalues -- 0.90219 0.90591 0.90897 0.91267 0.91567 Alpha virt. eigenvalues -- 0.92447 0.93241 0.93966 0.94347 0.95015 Alpha virt. eigenvalues -- 0.95345 0.96449 0.97327 0.97653 0.98201 Alpha virt. eigenvalues -- 0.98821 0.99731 0.99916 1.00242 1.01375 Alpha virt. eigenvalues -- 1.02040 1.02345 1.02744 1.04058 1.04215 Alpha virt. eigenvalues -- 1.04820 1.05597 1.06570 1.06812 1.07779 Alpha virt. eigenvalues -- 1.08331 1.09236 1.10073 1.10886 1.11139 Alpha virt. eigenvalues -- 1.11751 1.12142 1.13537 1.14103 1.14889 Alpha virt. eigenvalues -- 1.15571 1.15797 1.17675 1.18443 1.18760 Alpha virt. eigenvalues -- 1.19725 1.20014 1.21273 1.21921 1.22477 Alpha virt. eigenvalues -- 1.23180 1.23474 1.24565 1.25101 1.25344 Alpha virt. eigenvalues -- 1.25736 1.27909 1.28925 1.29866 1.30319 Alpha virt. eigenvalues -- 1.30369 1.31032 1.32480 1.33185 1.33507 Alpha virt. eigenvalues -- 1.34120 1.34901 1.35752 1.37448 1.37876 Alpha virt. eigenvalues -- 1.38666 1.39398 1.40258 1.41103 1.42477 Alpha virt. eigenvalues -- 1.43973 1.44626 1.45278 1.45324 1.46278 Alpha virt. eigenvalues -- 1.46826 1.47377 1.48300 1.49149 1.49635 Alpha virt. eigenvalues -- 1.50808 1.51519 1.51970 1.53178 1.53860 Alpha virt. eigenvalues -- 1.55231 1.56394 1.56758 1.57174 1.57967 Alpha virt. eigenvalues -- 1.58691 1.59606 1.60206 1.60583 1.61686 Alpha virt. eigenvalues -- 1.61853 1.62530 1.63106 1.63520 1.64121 Alpha virt. eigenvalues -- 1.65103 1.66417 1.66704 1.67105 1.67936 Alpha virt. eigenvalues -- 1.68876 1.70034 1.70783 1.71442 1.72014 Alpha virt. eigenvalues -- 1.73564 1.74001 1.74526 1.75845 1.75987 Alpha virt. eigenvalues -- 1.76589 1.77710 1.77836 1.79598 1.80369 Alpha virt. eigenvalues -- 1.81030 1.82316 1.83836 1.84190 1.84638 Alpha virt. eigenvalues -- 1.86714 1.87233 1.87889 1.89052 1.89755 Alpha virt. eigenvalues -- 1.90281 1.92058 1.93869 1.94646 1.95042 Alpha virt. eigenvalues -- 1.95559 1.96618 1.97167 1.98011 1.99379 Alpha virt. eigenvalues -- 2.01650 2.02045 2.02507 2.04303 2.05452 Alpha virt. eigenvalues -- 2.07147 2.07599 2.08352 2.10496 2.11625 Alpha virt. eigenvalues -- 2.12196 2.12712 2.14286 2.14503 2.15622 Alpha virt. eigenvalues -- 2.16290 2.17255 2.18672 2.19276 2.19929 Alpha virt. eigenvalues -- 2.21012 2.21564 2.23671 2.24547 2.25493 Alpha virt. eigenvalues -- 2.25728 2.27513 2.27586 2.28872 2.30264 Alpha virt. eigenvalues -- 2.30779 2.32554 2.33037 2.35222 2.36363 Alpha virt. eigenvalues -- 2.37440 2.37854 2.40201 2.41688 2.42437 Alpha virt. eigenvalues -- 2.44664 2.45021 2.46155 2.46752 2.48731 Alpha virt. eigenvalues -- 2.50889 2.51875 2.52443 2.54877 2.55503 Alpha virt. eigenvalues -- 2.57152 2.57843 2.60697 2.62112 2.64538 Alpha virt. eigenvalues -- 2.66472 2.67734 2.69926 2.71617 2.73689 Alpha virt. eigenvalues -- 2.74147 2.76678 2.77427 2.79026 2.82469 Alpha virt. eigenvalues -- 2.83856 2.84439 2.86745 2.88056 2.89816 Alpha virt. eigenvalues -- 2.91621 2.93617 2.97798 2.98779 3.00527 Alpha virt. eigenvalues -- 3.02369 3.04425 3.05200 3.08301 3.09309 Alpha virt. eigenvalues -- 3.10491 3.16270 3.17199 3.19184 3.21731 Alpha virt. eigenvalues -- 3.21893 3.23943 3.24853 3.27657 3.28636 Alpha virt. eigenvalues -- 3.29620 3.31893 3.32517 3.34388 3.35014 Alpha virt. eigenvalues -- 3.36624 3.37467 3.39156 3.40619 3.42835 Alpha virt. eigenvalues -- 3.44781 3.45350 3.47441 3.47543 3.48881 Alpha virt. eigenvalues -- 3.50961 3.51400 3.52459 3.53771 3.55431 Alpha virt. eigenvalues -- 3.56252 3.57414 3.59395 3.60138 3.61819 Alpha virt. eigenvalues -- 3.63336 3.63562 3.64279 3.65998 3.67503 Alpha virt. eigenvalues -- 3.68993 3.69540 3.70559 3.71223 3.73665 Alpha virt. eigenvalues -- 3.75271 3.75553 3.77240 3.77473 3.79010 Alpha virt. eigenvalues -- 3.80738 3.82379 3.83643 3.84414 3.86087 Alpha virt. eigenvalues -- 3.88130 3.90402 3.91357 3.92480 3.94350 Alpha virt. eigenvalues -- 3.96199 3.97843 3.98145 4.00025 4.01272 Alpha virt. eigenvalues -- 4.02319 4.04282 4.04539 4.05399 4.05895 Alpha virt. eigenvalues -- 4.07426 4.08167 4.10439 4.10927 4.11562 Alpha virt. eigenvalues -- 4.12801 4.15663 4.16719 4.17945 4.19532 Alpha virt. eigenvalues -- 4.21393 4.22677 4.24213 4.26707 4.28180 Alpha virt. eigenvalues -- 4.28916 4.31159 4.31298 4.32877 4.33986 Alpha virt. eigenvalues -- 4.35378 4.36762 4.39770 4.41379 4.41760 Alpha virt. eigenvalues -- 4.43980 4.46318 4.47099 4.48280 4.49093 Alpha virt. eigenvalues -- 4.51512 4.53690 4.53706 4.55719 4.56793 Alpha virt. eigenvalues -- 4.58203 4.60910 4.61444 4.61925 4.65028 Alpha virt. eigenvalues -- 4.65530 4.67539 4.67770 4.68967 4.69797 Alpha virt. eigenvalues -- 4.70689 4.72824 4.74187 4.74944 4.78547 Alpha virt. eigenvalues -- 4.79109 4.81122 4.85430 4.87241 4.87892 Alpha virt. eigenvalues -- 4.88902 4.93154 4.94721 4.96622 4.97087 Alpha virt. eigenvalues -- 4.98826 5.00189 5.02493 5.03235 5.04149 Alpha virt. eigenvalues -- 5.06636 5.06986 5.08607 5.09837 5.10354 Alpha virt. eigenvalues -- 5.12279 5.14023 5.16671 5.18262 5.19387 Alpha virt. eigenvalues -- 5.20122 5.22455 5.23151 5.24856 5.26145 Alpha virt. eigenvalues -- 5.28206 5.30959 5.32224 5.34002 5.34651 Alpha virt. eigenvalues -- 5.39916 5.41376 5.43252 5.44339 5.46036 Alpha virt. eigenvalues -- 5.50344 5.54980 5.56417 5.57861 5.60650 Alpha virt. eigenvalues -- 5.61280 5.63896 5.65116 5.72227 5.74806 Alpha virt. eigenvalues -- 5.78488 5.81144 5.82778 5.84996 5.92061 Alpha virt. eigenvalues -- 5.92375 5.94310 5.94645 5.97643 5.99702 Alpha virt. eigenvalues -- 6.00053 6.03337 6.05877 6.10460 6.10705 Alpha virt. eigenvalues -- 6.17316 6.20305 6.21456 6.27921 6.30038 Alpha virt. eigenvalues -- 6.32924 6.34032 6.34916 6.38207 6.42325 Alpha virt. eigenvalues -- 6.47088 6.49476 6.51272 6.53195 6.55329 Alpha virt. eigenvalues -- 6.56814 6.59532 6.61235 6.63893 6.67863 Alpha virt. eigenvalues -- 6.68406 6.69709 6.71737 6.74691 6.77000 Alpha virt. eigenvalues -- 6.82847 6.83782 6.84601 6.89072 6.90796 Alpha virt. eigenvalues -- 6.93371 6.95903 6.96363 6.99894 7.01921 Alpha virt. eigenvalues -- 7.06641 7.09608 7.12790 7.19032 7.20340 Alpha virt. eigenvalues -- 7.22413 7.24713 7.27060 7.32400 7.36748 Alpha virt. eigenvalues -- 7.41192 7.46103 7.51304 7.58404 7.75660 Alpha virt. eigenvalues -- 7.84957 7.88664 7.92972 8.21388 8.31954 Alpha virt. eigenvalues -- 8.37818 13.58337 15.18174 15.59540 15.83860 Alpha virt. eigenvalues -- 17.37313 17.67295 18.00956 18.37931 18.85220 Beta occ. eigenvalues -- -19.36979 -19.32576 -19.32266 -19.30992 -10.36384 Beta occ. eigenvalues -- -10.35571 -10.29115 -10.29086 -10.27685 -1.28505 Beta occ. eigenvalues -- -1.25023 -1.03832 -0.96730 -0.88629 -0.84352 Beta occ. eigenvalues -- -0.78544 -0.72090 -0.69442 -0.65106 -0.60363 Beta occ. eigenvalues -- -0.59894 -0.57590 -0.55856 -0.53942 -0.52095 Beta occ. eigenvalues -- -0.51127 -0.49769 -0.48470 -0.47670 -0.45520 Beta occ. eigenvalues -- -0.44340 -0.44009 -0.41497 -0.40694 -0.36294 Beta occ. eigenvalues -- -0.35308 Beta virt. eigenvalues -- -0.03587 0.02850 0.03524 0.03845 0.04246 Beta virt. eigenvalues -- 0.05550 0.05731 0.05838 0.06157 0.07365 Beta virt. eigenvalues -- 0.07927 0.08029 0.09002 0.10468 0.10845 Beta virt. eigenvalues -- 0.11104 0.11490 0.11904 0.12268 0.12873 Beta virt. eigenvalues -- 0.13324 0.13674 0.14341 0.14823 0.15001 Beta virt. eigenvalues -- 0.15455 0.15576 0.16250 0.16426 0.16848 Beta virt. eigenvalues -- 0.17680 0.18468 0.18812 0.19721 0.20181 Beta virt. eigenvalues -- 0.20932 0.21566 0.22105 0.22229 0.22672 Beta virt. eigenvalues -- 0.23096 0.23885 0.24028 0.24489 0.24854 Beta virt. eigenvalues -- 0.25660 0.26066 0.27053 0.27569 0.27656 Beta virt. eigenvalues -- 0.27718 0.28155 0.29180 0.29854 0.30427 Beta virt. eigenvalues -- 0.30643 0.31032 0.32067 0.32500 0.33291 Beta virt. eigenvalues -- 0.33445 0.33921 0.34480 0.35098 0.35495 Beta virt. eigenvalues -- 0.35836 0.36414 0.37134 0.37415 0.37842 Beta virt. eigenvalues -- 0.38123 0.38350 0.39297 0.39445 0.39790 Beta virt. eigenvalues -- 0.40472 0.40819 0.41338 0.41524 0.42209 Beta virt. eigenvalues -- 0.42333 0.42710 0.43465 0.43974 0.44314 Beta virt. eigenvalues -- 0.44657 0.45166 0.45744 0.46176 0.47012 Beta virt. eigenvalues -- 0.47387 0.48203 0.48577 0.49114 0.49257 Beta virt. eigenvalues -- 0.49915 0.50568 0.51465 0.52594 0.52795 Beta virt. eigenvalues -- 0.53280 0.53922 0.54188 0.54543 0.54606 Beta virt. eigenvalues -- 0.56053 0.56379 0.56603 0.57609 0.57993 Beta virt. eigenvalues -- 0.58325 0.59534 0.59713 0.60058 0.60410 Beta virt. eigenvalues -- 0.61713 0.62025 0.63098 0.63630 0.64196 Beta virt. eigenvalues -- 0.64706 0.65367 0.66942 0.67005 0.67764 Beta virt. eigenvalues -- 0.69623 0.69969 0.70724 0.71339 0.72670 Beta virt. eigenvalues -- 0.73198 0.74031 0.74811 0.75294 0.75503 Beta virt. eigenvalues -- 0.76434 0.77289 0.78092 0.78626 0.78852 Beta virt. eigenvalues -- 0.80078 0.80236 0.80720 0.81012 0.82238 Beta virt. eigenvalues -- 0.82545 0.83335 0.84849 0.85880 0.85940 Beta virt. eigenvalues -- 0.86475 0.87719 0.88411 0.88595 0.88920 Beta virt. eigenvalues -- 0.89631 0.90268 0.90700 0.90933 0.91370 Beta virt. eigenvalues -- 0.91641 0.92529 0.93335 0.94153 0.94373 Beta virt. eigenvalues -- 0.95047 0.95410 0.96565 0.97340 0.97801 Beta virt. eigenvalues -- 0.98314 0.98900 0.99936 0.99976 1.00272 Beta virt. eigenvalues -- 1.01453 1.02106 1.02428 1.02780 1.04091 Beta virt. eigenvalues -- 1.04305 1.04842 1.05651 1.06642 1.06850 Beta virt. eigenvalues -- 1.07882 1.08386 1.09332 1.10124 1.10952 Beta virt. eigenvalues -- 1.11201 1.11841 1.12217 1.13620 1.14101 Beta virt. eigenvalues -- 1.14923 1.15613 1.15971 1.17729 1.18444 Beta virt. eigenvalues -- 1.18772 1.19840 1.20123 1.21330 1.21956 Beta virt. eigenvalues -- 1.22504 1.23263 1.23517 1.24601 1.25143 Beta virt. eigenvalues -- 1.25536 1.25800 1.27969 1.29023 1.29920 Beta virt. eigenvalues -- 1.30356 1.30446 1.31066 1.32546 1.33252 Beta virt. eigenvalues -- 1.33527 1.34121 1.34937 1.35801 1.37457 Beta virt. eigenvalues -- 1.37905 1.38984 1.39452 1.40322 1.41185 Beta virt. eigenvalues -- 1.42575 1.44020 1.44688 1.45327 1.45447 Beta virt. eigenvalues -- 1.46394 1.46964 1.47466 1.48343 1.49231 Beta virt. eigenvalues -- 1.49683 1.50863 1.51535 1.52051 1.53248 Beta virt. eigenvalues -- 1.53894 1.55264 1.56463 1.56823 1.57210 Beta virt. eigenvalues -- 1.58020 1.58750 1.59690 1.60214 1.60678 Beta virt. eigenvalues -- 1.61823 1.61895 1.62633 1.63193 1.63543 Beta virt. eigenvalues -- 1.64269 1.65153 1.66471 1.66743 1.67154 Beta virt. eigenvalues -- 1.67994 1.68965 1.70088 1.70841 1.71507 Beta virt. eigenvalues -- 1.72065 1.73619 1.74036 1.74582 1.75931 Beta virt. eigenvalues -- 1.76142 1.76685 1.77762 1.77899 1.79693 Beta virt. eigenvalues -- 1.80447 1.81260 1.82354 1.83923 1.84301 Beta virt. eigenvalues -- 1.84699 1.86765 1.87351 1.87936 1.89142 Beta virt. eigenvalues -- 1.89801 1.90455 1.92231 1.93991 1.94728 Beta virt. eigenvalues -- 1.95166 1.95791 1.96760 1.97310 1.98161 Beta virt. eigenvalues -- 1.99478 2.01827 2.02198 2.02736 2.04463 Beta virt. eigenvalues -- 2.05781 2.07499 2.07876 2.08408 2.10868 Beta virt. eigenvalues -- 2.11943 2.12350 2.13029 2.14446 2.14814 Beta virt. eigenvalues -- 2.15668 2.16554 2.17364 2.18911 2.19376 Beta virt. eigenvalues -- 2.20486 2.21212 2.21919 2.23826 2.24840 Beta virt. eigenvalues -- 2.25697 2.26038 2.27989 2.28340 2.29335 Beta virt. eigenvalues -- 2.30552 2.30833 2.32779 2.33383 2.35394 Beta virt. eigenvalues -- 2.36866 2.37744 2.38354 2.40455 2.41845 Beta virt. eigenvalues -- 2.42542 2.45013 2.45342 2.46467 2.47038 Beta virt. eigenvalues -- 2.48828 2.51111 2.52279 2.52741 2.55283 Beta virt. eigenvalues -- 2.55676 2.57389 2.58188 2.60879 2.62316 Beta virt. eigenvalues -- 2.64955 2.66667 2.68249 2.70124 2.71919 Beta virt. eigenvalues -- 2.73811 2.74359 2.77155 2.77629 2.79185 Beta virt. eigenvalues -- 2.82685 2.84048 2.84751 2.86930 2.88193 Beta virt. eigenvalues -- 2.90020 2.91792 2.93875 2.97944 2.98947 Beta virt. eigenvalues -- 3.00845 3.02677 3.04736 3.05458 3.08422 Beta virt. eigenvalues -- 3.09434 3.11051 3.16412 3.17269 3.19287 Beta virt. eigenvalues -- 3.21799 3.22007 3.24498 3.24944 3.27787 Beta virt. eigenvalues -- 3.29002 3.29725 3.32276 3.32774 3.34594 Beta virt. eigenvalues -- 3.35288 3.37032 3.37519 3.39338 3.40684 Beta virt. eigenvalues -- 3.43004 3.44932 3.45529 3.47495 3.47599 Beta virt. eigenvalues -- 3.49002 3.51049 3.51670 3.52569 3.53839 Beta virt. eigenvalues -- 3.55524 3.56302 3.57496 3.59470 3.60204 Beta virt. eigenvalues -- 3.61933 3.63433 3.63602 3.64448 3.66027 Beta virt. eigenvalues -- 3.67552 3.69050 3.69598 3.70645 3.71253 Beta virt. eigenvalues -- 3.73713 3.75332 3.75641 3.77309 3.77507 Beta virt. eigenvalues -- 3.79092 3.80882 3.82423 3.83769 3.84463 Beta virt. eigenvalues -- 3.86123 3.88177 3.90461 3.91474 3.92515 Beta virt. eigenvalues -- 3.94419 3.96286 3.97885 3.98163 4.00146 Beta virt. eigenvalues -- 4.01334 4.02345 4.04420 4.04595 4.05426 Beta virt. eigenvalues -- 4.05950 4.07543 4.08349 4.10466 4.10978 Beta virt. eigenvalues -- 4.11597 4.12899 4.15711 4.16768 4.18013 Beta virt. eigenvalues -- 4.19591 4.21638 4.22820 4.24321 4.26908 Beta virt. eigenvalues -- 4.28284 4.28973 4.31214 4.31395 4.33030 Beta virt. eigenvalues -- 4.34165 4.35484 4.36845 4.39881 4.41470 Beta virt. eigenvalues -- 4.41818 4.44529 4.46501 4.47241 4.48461 Beta virt. eigenvalues -- 4.49568 4.51949 4.53781 4.53959 4.55914 Beta virt. eigenvalues -- 4.57472 4.58437 4.61185 4.61811 4.62071 Beta virt. eigenvalues -- 4.65167 4.65758 4.67724 4.67962 4.69664 Beta virt. eigenvalues -- 4.70686 4.71004 4.73157 4.74306 4.75079 Beta virt. eigenvalues -- 4.78828 4.79276 4.81224 4.85654 4.87378 Beta virt. eigenvalues -- 4.88169 4.89052 4.93260 4.94770 4.96712 Beta virt. eigenvalues -- 4.97305 4.98968 5.00305 5.02607 5.03264 Beta virt. eigenvalues -- 5.04305 5.06814 5.07115 5.08652 5.09886 Beta virt. eigenvalues -- 5.10547 5.12411 5.14172 5.16760 5.18286 Beta virt. eigenvalues -- 5.19450 5.20207 5.22503 5.23172 5.24915 Beta virt. eigenvalues -- 5.26260 5.28237 5.31087 5.32303 5.34041 Beta virt. eigenvalues -- 5.34682 5.39955 5.41468 5.43294 5.44394 Beta virt. eigenvalues -- 5.46064 5.50427 5.55038 5.56454 5.57913 Beta virt. eigenvalues -- 5.60729 5.61358 5.63922 5.65188 5.72289 Beta virt. eigenvalues -- 5.74951 5.78691 5.81774 5.82848 5.85263 Beta virt. eigenvalues -- 5.92610 5.92851 5.94498 5.94773 5.97734 Beta virt. eigenvalues -- 5.99953 6.00370 6.04010 6.06718 6.10729 Beta virt. eigenvalues -- 6.11568 6.17660 6.20983 6.24029 6.30386 Beta virt. eigenvalues -- 6.31298 6.33368 6.34956 6.37274 6.38717 Beta virt. eigenvalues -- 6.43736 6.48098 6.49579 6.51549 6.53611 Beta virt. eigenvalues -- 6.56125 6.58271 6.60482 6.61449 6.64329 Beta virt. eigenvalues -- 6.69433 6.69777 6.70486 6.72547 6.75940 Beta virt. eigenvalues -- 6.77884 6.83737 6.87476 6.89087 6.89850 Beta virt. eigenvalues -- 6.91550 6.94043 6.96408 6.99794 7.00336 Beta virt. eigenvalues -- 7.02198 7.07687 7.10561 7.13198 7.21264 Beta virt. eigenvalues -- 7.22586 7.23438 7.26693 7.29016 7.32876 Beta virt. eigenvalues -- 7.37321 7.42921 7.46638 7.53000 7.59099 Beta virt. eigenvalues -- 7.75738 7.85607 7.89089 7.94142 8.21416 Beta virt. eigenvalues -- 8.32859 8.37955 13.61071 15.18191 15.59678 Beta virt. eigenvalues -- 15.85106 17.37317 17.67289 18.00985 18.37949 Beta virt. eigenvalues -- 18.85245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.211669 0.392906 0.426386 0.397710 -0.246466 -0.116973 2 H 0.392906 0.338516 -0.008175 -0.006430 -0.007220 -0.000535 3 H 0.426386 -0.008175 0.397944 0.000063 -0.030110 -0.010093 4 H 0.397710 -0.006430 0.000063 0.411688 -0.005108 -0.015305 5 C -0.246466 -0.007220 -0.030110 -0.005108 5.593813 0.307263 6 H -0.116973 -0.000535 -0.010093 -0.015305 0.307263 0.594982 7 C 0.098307 -0.012610 -0.013235 -0.013321 -0.184530 -0.019282 8 H -0.057102 0.002045 -0.003287 -0.031836 -0.010116 0.024628 9 C -0.008910 -0.000378 -0.003217 0.008937 0.056376 -0.021297 10 H 0.008839 0.001320 0.000150 0.000885 -0.032728 -0.017689 11 H -0.002275 -0.000450 -0.001805 0.001830 0.023581 -0.013637 12 C 0.004833 0.000088 0.001412 0.000285 -0.031497 -0.001555 13 H -0.000914 0.000146 0.000098 0.000010 0.000097 -0.000465 14 H -0.000641 -0.000069 0.000060 -0.000238 -0.005537 0.001052 15 H 0.000840 -0.000096 0.000109 0.000164 0.007183 -0.000061 16 O 0.025096 -0.003360 0.011099 0.020899 0.026652 -0.105934 17 O -0.003868 -0.001361 -0.002244 -0.001297 -0.014439 -0.017568 18 H -0.000132 0.000075 0.000233 -0.000225 -0.001624 -0.001119 19 O 0.015143 0.000022 0.003407 -0.001361 0.046247 0.006404 20 O -0.005766 0.000969 -0.000932 -0.003377 -0.007872 -0.004593 7 8 9 10 11 12 1 C 0.098307 -0.057102 -0.008910 0.008839 -0.002275 0.004833 2 H -0.012610 0.002045 -0.000378 0.001320 -0.000450 0.000088 3 H -0.013235 -0.003287 -0.003217 0.000150 -0.001805 0.001412 4 H -0.013321 -0.031836 0.008937 0.000885 0.001830 0.000285 5 C -0.184530 -0.010116 0.056376 -0.032728 0.023581 -0.031497 6 H -0.019282 0.024628 -0.021297 -0.017689 -0.013637 -0.001555 7 C 5.937736 0.269097 -0.254200 -0.133179 -0.070697 0.127572 8 H 0.269097 0.544377 -0.040674 -0.040433 0.003269 0.001358 9 C -0.254200 -0.040674 5.925560 0.421805 0.471469 -0.061316 10 H -0.133179 -0.040433 0.421805 0.709802 -0.105434 -0.101568 11 H -0.070697 0.003269 0.471469 -0.105434 0.586839 -0.038720 12 C 0.127572 0.001358 -0.061316 -0.101568 -0.038720 5.905995 13 H -0.030995 -0.010256 0.013633 0.021537 -0.016136 0.316404 14 H 0.024171 0.005923 -0.045140 -0.023015 -0.018618 0.474187 15 H -0.016979 -0.004198 0.021020 -0.014636 0.011738 0.403088 16 O 0.022555 0.005136 -0.018138 0.007883 -0.002007 -0.012066 17 O 0.000432 -0.009081 -0.011016 0.011656 -0.027760 0.013701 18 H -0.033760 0.006000 0.029886 0.018318 -0.002430 0.001484 19 O -0.210831 -0.095839 0.062978 0.039231 0.025396 -0.006362 20 O -0.096096 0.044210 -0.025530 -0.034354 -0.001109 -0.004766 13 14 15 16 17 18 1 C -0.000914 -0.000641 0.000840 0.025096 -0.003868 -0.000132 2 H 0.000146 -0.000069 -0.000096 -0.003360 -0.001361 0.000075 3 H 0.000098 0.000060 0.000109 0.011099 -0.002244 0.000233 4 H 0.000010 -0.000238 0.000164 0.020899 -0.001297 -0.000225 5 C 0.000097 -0.005537 0.007183 0.026652 -0.014439 -0.001624 6 H -0.000465 0.001052 -0.000061 -0.105934 -0.017568 -0.001119 7 C -0.030995 0.024171 -0.016979 0.022555 0.000432 -0.033760 8 H -0.010256 0.005923 -0.004198 0.005136 -0.009081 0.006000 9 C 0.013633 -0.045140 0.021020 -0.018138 -0.011016 0.029886 10 H 0.021537 -0.023015 -0.014636 0.007883 0.011656 0.018318 11 H -0.016136 -0.018618 0.011738 -0.002007 -0.027760 -0.002430 12 C 0.316404 0.474187 0.403088 -0.012066 0.013701 0.001484 13 H 0.361534 -0.011520 0.002352 0.002288 -0.003301 -0.000387 14 H -0.011520 0.363585 0.006417 -0.000092 -0.000284 0.000609 15 H 0.002352 0.006417 0.353517 -0.000169 -0.001364 -0.000320 16 O 0.002288 -0.000092 -0.000169 8.580542 -0.327286 -0.000121 17 O -0.003301 -0.000284 -0.001364 -0.327286 8.767603 0.000031 18 H -0.000387 0.000609 -0.000320 -0.000121 0.000031 0.607459 19 O 0.005325 -0.004494 0.003929 0.001123 0.006512 0.021731 20 O -0.001043 0.001422 -0.001975 -0.000442 0.000343 0.180106 19 20 1 C 0.015143 -0.005766 2 H 0.000022 0.000969 3 H 0.003407 -0.000932 4 H -0.001361 -0.003377 5 C 0.046247 -0.007872 6 H 0.006404 -0.004593 7 C -0.210831 -0.096096 8 H -0.095839 0.044210 9 C 0.062978 -0.025530 10 H 0.039231 -0.034354 11 H 0.025396 -0.001109 12 C -0.006362 -0.004766 13 H 0.005325 -0.001043 14 H -0.004494 0.001422 15 H 0.003929 -0.001975 16 O 0.001123 -0.000442 17 O 0.006512 0.000343 18 H 0.021731 0.180106 19 O 8.815352 -0.183827 20 O -0.183827 8.461588 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.031644 -0.005972 0.015139 0.002690 -0.039156 -0.007057 2 H -0.005972 0.002109 -0.004232 0.001044 0.010318 0.001320 3 H 0.015139 -0.004232 0.010610 0.002627 -0.028610 -0.003063 4 H 0.002690 0.001044 0.002627 -0.004374 -0.003277 -0.000880 5 C -0.039156 0.010318 -0.028610 -0.003277 0.042671 0.008236 6 H -0.007057 0.001320 -0.003063 -0.000880 0.008236 0.009143 7 C 0.009957 -0.004867 0.003003 0.005806 -0.010878 0.003043 8 H -0.008765 0.001394 -0.002409 -0.001778 0.006574 0.001619 9 C -0.004630 0.000563 -0.001232 -0.001010 0.009918 0.000391 10 H 0.002680 -0.000076 0.000149 0.000466 -0.009901 0.001591 11 H -0.003879 0.000039 -0.000343 -0.000488 0.014811 -0.001439 12 C 0.001727 -0.000115 0.000395 0.000282 -0.002421 -0.000552 13 H 0.000073 0.000078 -0.000142 0.000020 0.000020 -0.000062 14 H -0.000042 -0.000008 0.000017 -0.000004 0.000633 0.000021 15 H -0.000262 -0.000049 0.000050 -0.000023 0.001676 -0.000005 16 O 0.015895 -0.001438 0.014458 -0.001933 -0.040517 -0.007129 17 O -0.004160 0.000354 -0.002884 -0.000217 0.016718 -0.000498 18 H 0.000239 -0.000043 0.000049 0.000038 -0.000414 0.000076 19 O -0.000909 0.000302 -0.000492 -0.000040 0.000469 -0.001070 20 O -0.000002 -0.000013 -0.000033 -0.000006 -0.000041 -0.000077 7 8 9 10 11 12 1 C 0.009957 -0.008765 -0.004630 0.002680 -0.003879 0.001727 2 H -0.004867 0.001394 0.000563 -0.000076 0.000039 -0.000115 3 H 0.003003 -0.002409 -0.001232 0.000149 -0.000343 0.000395 4 H 0.005806 -0.001778 -0.001010 0.000466 -0.000488 0.000282 5 C -0.010878 0.006574 0.009918 -0.009901 0.014811 -0.002421 6 H 0.003043 0.001619 0.000391 0.001591 -0.001439 -0.000552 7 C 0.055507 -0.028931 -0.004359 0.009457 -0.017625 0.003249 8 H -0.028931 0.030861 0.001868 -0.016435 0.008657 -0.001579 9 C -0.004359 0.001868 0.011924 -0.007564 -0.001574 0.000260 10 H 0.009457 -0.016435 -0.007564 0.067216 -0.038744 -0.000934 11 H -0.017625 0.008657 -0.001574 -0.038744 0.035528 -0.003201 12 C 0.003249 -0.001579 0.000260 -0.000934 -0.003201 0.005491 13 H -0.000132 -0.000525 0.000009 0.002499 -0.001837 0.000573 14 H -0.000293 0.000440 0.000829 -0.003288 0.002685 -0.001330 15 H -0.001906 0.001500 -0.000398 -0.005630 0.003028 -0.000723 16 O -0.011081 0.010321 0.005121 -0.007556 0.010404 -0.005927 17 O 0.002772 -0.004115 -0.003978 0.006468 -0.013966 0.008723 18 H 0.000326 -0.000926 -0.000459 0.001581 -0.000596 -0.000022 19 O -0.005066 0.004843 -0.000342 0.000202 0.000558 0.000073 20 O -0.000154 -0.000373 0.000721 -0.001050 0.000775 -0.000081 13 14 15 16 17 18 1 C 0.000073 -0.000042 -0.000262 0.015895 -0.004160 0.000239 2 H 0.000078 -0.000008 -0.000049 -0.001438 0.000354 -0.000043 3 H -0.000142 0.000017 0.000050 0.014458 -0.002884 0.000049 4 H 0.000020 -0.000004 -0.000023 -0.001933 -0.000217 0.000038 5 C 0.000020 0.000633 0.001676 -0.040517 0.016718 -0.000414 6 H -0.000062 0.000021 -0.000005 -0.007129 -0.000498 0.000076 7 C -0.000132 -0.000293 -0.001906 -0.011081 0.002772 0.000326 8 H -0.000525 0.000440 0.001500 0.010321 -0.004115 -0.000926 9 C 0.000009 0.000829 -0.000398 0.005121 -0.003978 -0.000459 10 H 0.002499 -0.003288 -0.005630 -0.007556 0.006468 0.001581 11 H -0.001837 0.002685 0.003028 0.010404 -0.013966 -0.000596 12 C 0.000573 -0.001330 -0.000723 -0.005927 0.008723 -0.000022 13 H 0.001761 -0.001408 -0.001651 -0.001081 0.002715 0.000000 14 H -0.001408 0.001025 0.000955 0.000544 -0.001244 -0.000015 15 H -0.001651 0.000955 0.003002 0.000747 -0.000830 -0.000026 16 O -0.001081 0.000544 0.000747 0.480280 -0.173832 -0.000078 17 O 0.002715 -0.001244 -0.000830 -0.173832 0.875053 0.000076 18 H 0.000000 -0.000015 -0.000026 -0.000078 0.000076 0.000032 19 O -0.000016 0.000017 0.000156 0.000717 -0.000338 0.000338 20 O -0.000032 0.000008 0.000102 0.000007 -0.000051 -0.000159 19 20 1 C -0.000909 -0.000002 2 H 0.000302 -0.000013 3 H -0.000492 -0.000033 4 H -0.000040 -0.000006 5 C 0.000469 -0.000041 6 H -0.001070 -0.000077 7 C -0.005066 -0.000154 8 H 0.004843 -0.000373 9 C -0.000342 0.000721 10 H 0.000202 -0.001050 11 H 0.000558 0.000775 12 C 0.000073 -0.000081 13 H -0.000016 -0.000032 14 H 0.000017 0.000008 15 H 0.000156 0.000102 16 O 0.000717 0.000007 17 O -0.000338 -0.000051 18 H 0.000338 -0.000159 19 O 0.002282 -0.000275 20 O -0.000275 0.002202 Mulliken charges and spin densities: 1 2 1 C -1.138682 0.005210 2 H 0.304598 0.000707 3 H 0.232137 0.003059 4 H 0.236026 -0.001056 5 C 0.516035 -0.023172 6 H 0.411778 0.003610 7 C 0.609846 0.007830 8 H 0.396776 0.002241 9 C -0.521850 0.006056 10 H 0.261611 0.001132 11 H 0.176957 -0.007207 12 C -0.992559 0.003889 13 H 0.351593 0.000863 14 H 0.232223 -0.000457 15 H 0.229440 -0.000287 16 O -0.233659 0.287922 17 O -0.379411 0.706766 18 H 0.174185 0.000016 19 O -0.550087 0.001410 20 O -0.316955 0.001469 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.365921 0.007920 5 C 0.927813 -0.019563 7 C 1.006622 0.010071 9 C -0.083282 -0.000019 12 C -0.179304 0.004008 16 O -0.233659 0.287922 17 O -0.379411 0.706766 19 O -0.550087 0.001410 20 O -0.142771 0.001485 Electronic spatial extent (au): = 1368.0245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7661 Y= 0.0373 Z= -0.1602 Tot= 1.7737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5037 YY= -52.1350 ZZ= -54.1734 XY= -6.0444 XZ= 3.9846 YZ= -0.7634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2330 YY= 3.1357 ZZ= 1.0973 XY= -6.0444 XZ= 3.9846 YZ= -0.7634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.3390 YYY= -6.2281 ZZZ= -2.8377 XYY= 3.3871 XXY= 4.3966 XXZ= -11.8592 XZZ= -4.2435 YZZ= -1.9566 YYZ= -1.8310 XYZ= 2.9926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.5109 YYYY= -688.3147 ZZZZ= -162.9559 XXXY= -36.6101 XXXZ= 54.2825 YYYX= 1.5618 YYYZ= -5.0293 ZZZX= 0.7126 ZZZY= -2.0713 XXYY= -255.5065 XXZZ= -159.8167 YYZZ= -146.4847 XXYZ= -1.6628 YYXZ= -1.5879 ZZXY= -0.2129 N-N= 5.054573142604D+02 E-N=-2.177740316639D+03 KE= 4.950155671458D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00488 5.48836 1.95838 1.83072 2 H(1) 0.00029 1.27880 0.45631 0.42656 3 H(1) -0.00016 -0.70479 -0.25149 -0.23509 4 H(1) -0.00011 -0.47389 -0.16910 -0.15807 5 C(13) -0.01074 -12.07610 -4.30905 -4.02815 6 H(1) 0.00083 3.69709 1.31921 1.23322 7 C(13) 0.01346 15.12687 5.39764 5.04578 8 H(1) -0.00025 -1.11712 -0.39862 -0.37263 9 C(13) 0.00002 0.02200 0.00785 0.00734 10 H(1) 0.00022 0.96162 0.34313 0.32076 11 H(1) 0.00053 2.34889 0.83814 0.78351 12 C(13) -0.00064 -0.72440 -0.25849 -0.24164 13 H(1) 0.00006 0.24928 0.08895 0.08315 14 H(1) 0.00013 0.56787 0.20263 0.18942 15 H(1) -0.00002 -0.10746 -0.03835 -0.03585 16 O(17) 0.04218 -25.57180 -9.12465 -8.52983 17 O(17) 0.03979 -24.11835 -8.60603 -8.04501 18 H(1) 0.00002 0.09701 0.03462 0.03236 19 O(17) 0.00397 -2.40721 -0.85895 -0.80296 20 O(17) 0.00091 -0.55154 -0.19680 -0.18398 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003516 0.008956 -0.005440 2 Atom 0.000852 0.001598 -0.002450 3 Atom -0.003951 0.008663 -0.004712 4 Atom -0.001816 0.001279 0.000537 5 Atom 0.011898 -0.000431 -0.011467 6 Atom 0.005671 -0.000931 -0.004740 7 Atom 0.018516 -0.005773 -0.012743 8 Atom 0.005111 -0.004459 -0.000652 9 Atom 0.007464 -0.003790 -0.003674 10 Atom 0.003266 -0.001165 -0.002101 11 Atom 0.008549 -0.003861 -0.004687 12 Atom 0.000271 0.002192 -0.002463 13 Atom -0.004674 0.005591 -0.000917 14 Atom -0.000321 0.002382 -0.002061 15 Atom 0.000598 0.000031 -0.000629 16 Atom -0.103518 0.898275 -0.794757 17 Atom -0.160977 1.581158 -1.420182 18 Atom 0.001762 -0.001026 -0.000736 19 Atom 0.002061 -0.004960 0.002899 20 Atom 0.009579 -0.004818 -0.004761 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009360 -0.003921 -0.007709 2 Atom 0.003696 -0.000400 -0.000760 3 Atom 0.002644 -0.000665 -0.002039 4 Atom 0.003881 -0.003509 -0.005102 5 Atom 0.009129 0.002996 -0.000989 6 Atom 0.012221 0.008841 0.006118 7 Atom -0.011882 -0.006795 0.002761 8 Atom 0.000161 -0.005072 0.000093 9 Atom -0.006095 -0.002171 0.000735 10 Atom -0.002317 0.000431 -0.000263 11 Atom -0.007293 0.004519 -0.003358 12 Atom -0.004781 -0.002915 0.002562 13 Atom -0.005972 -0.005172 0.007936 14 Atom -0.003111 -0.000864 0.001110 15 Atom -0.002445 -0.002149 0.001819 16 Atom -1.069696 -0.179882 0.329877 17 Atom -2.043707 -0.327318 0.533929 18 Atom -0.000025 0.000268 -0.000230 19 Atom 0.003627 0.005202 0.002042 20 Atom 0.000886 -0.000734 -0.000718 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -1.185 -0.423 -0.395 -0.2857 0.5037 0.8152 1 C(13) Bbb -0.0084 -1.131 -0.404 -0.377 0.8519 -0.2560 0.4568 Bcc 0.0173 2.316 0.827 0.773 0.4388 0.8250 -0.3560 Baa -0.0027 -1.456 -0.520 -0.486 -0.4368 0.5039 0.7452 2 H(1) Bbb -0.0023 -1.229 -0.438 -0.410 0.6066 -0.4466 0.6576 Bcc 0.0050 2.685 0.958 0.896 0.6642 0.7393 -0.1106 Baa -0.0051 -2.735 -0.976 -0.912 0.3786 0.0640 0.9234 3 H(1) Bbb -0.0044 -2.341 -0.835 -0.781 0.9042 -0.2386 -0.3542 Bcc 0.0095 5.076 1.811 1.693 0.1976 0.9690 -0.1481 Baa -0.0045 -2.375 -0.847 -0.792 0.8640 -0.4927 0.1038 4 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 0.2309 0.5710 0.7878 Bcc 0.0086 4.610 1.645 1.538 0.4474 0.6567 -0.6071 Baa -0.0124 -1.659 -0.592 -0.553 -0.2062 0.2365 0.9495 5 C(13) Bbb -0.0046 -0.611 -0.218 -0.204 -0.4193 0.8554 -0.3041 Bcc 0.0169 2.270 0.810 0.757 0.8841 0.4608 0.0773 Baa -0.0105 -5.604 -2.000 -1.869 0.6807 -0.6271 -0.3786 6 H(1) Bbb -0.0092 -4.929 -1.759 -1.644 -0.0433 -0.5504 0.8338 Bcc 0.0197 10.533 3.758 3.513 0.7312 0.5512 0.4018 Baa -0.0142 -1.902 -0.679 -0.635 0.1786 -0.0700 0.9814 7 C(13) Bbb -0.0106 -1.425 -0.508 -0.475 0.3771 0.9262 -0.0026 Bcc 0.0248 3.327 1.187 1.110 0.9088 -0.3706 -0.1918 Baa -0.0045 -2.395 -0.855 -0.799 -0.0964 0.9838 -0.1513 8 H(1) Bbb -0.0036 -1.907 -0.680 -0.636 0.4936 0.1792 0.8510 Bcc 0.0081 4.302 1.535 1.435 0.8643 0.0074 -0.5029 Baa -0.0065 -0.869 -0.310 -0.290 0.4097 0.9088 0.0792 9 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.1134 -0.1369 0.9841 Bcc 0.0105 1.409 0.503 0.470 0.9051 -0.3942 -0.1591 Baa -0.0022 -1.185 -0.423 -0.395 0.2443 0.7028 0.6681 10 H(1) Bbb -0.0021 -1.107 -0.395 -0.369 -0.3171 -0.5932 0.7400 Bcc 0.0043 2.292 0.818 0.764 0.9164 -0.3926 0.0780 Baa -0.0080 -4.259 -1.520 -1.421 0.2119 0.8148 0.5397 11 H(1) Bbb -0.0056 -2.990 -1.067 -0.997 -0.4605 -0.4038 0.7905 Bcc 0.0136 7.249 2.587 2.418 0.8620 -0.4160 0.2896 Baa -0.0044 -0.589 -0.210 -0.197 0.6508 0.1861 0.7360 12 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 0.4557 0.6796 -0.5749 Bcc 0.0076 1.016 0.363 0.339 -0.6072 0.7096 0.3575 Baa -0.0083 -4.440 -1.584 -1.481 0.8504 0.0674 0.5218 13 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 -0.3589 -0.6508 0.6691 Bcc 0.0142 7.567 2.700 2.524 -0.3847 0.7563 0.5292 Baa -0.0025 -1.317 -0.470 -0.439 0.6805 0.2817 0.6765 14 H(1) Bbb -0.0022 -1.198 -0.427 -0.400 -0.4956 -0.5031 0.7080 Bcc 0.0047 2.515 0.897 0.839 -0.5397 0.8170 0.2027 Baa -0.0023 -1.202 -0.429 -0.401 0.6504 0.0960 0.7535 15 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.3864 0.8122 -0.4370 Bcc 0.0044 2.328 0.831 0.777 0.6540 -0.5754 -0.4912 Baa -0.8607 62.276 22.222 20.773 -0.1829 -0.2875 0.9402 16 O(17) Bbb -0.7757 56.129 20.028 18.723 0.8287 0.4695 0.3048 Bcc 1.6364 -118.406 -42.250 -39.496 -0.5290 0.8348 0.1524 Baa -1.5311 110.789 39.532 36.955 -0.5590 -0.4827 0.6741 17 O(17) Bbb -1.4888 107.730 38.441 35.935 0.6246 0.2896 0.7253 Bcc 3.0199 -218.520 -77.973 -72.890 -0.5454 0.8265 0.1396 Baa -0.0012 -0.618 -0.220 -0.206 -0.0382 0.8666 0.4975 18 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 -0.1014 -0.4986 0.8609 Bcc 0.0018 0.956 0.341 0.319 0.9941 -0.0175 0.1069 Baa -0.0065 0.470 0.168 0.157 -0.4022 0.9153 0.0238 19 O(17) Bbb -0.0023 0.170 0.061 0.057 -0.6201 -0.2914 0.7284 Bcc 0.0088 -0.640 -0.228 -0.214 0.6736 0.2782 0.6847 Baa -0.0055 0.399 0.142 0.133 -0.0092 0.7261 0.6875 20 O(17) Bbb -0.0042 0.301 0.108 0.101 0.0828 -0.6846 0.7242 Bcc 0.0097 -0.700 -0.250 -0.234 0.9965 0.0636 -0.0538 --------------------------------------------------------------------------------- 1\1\GINC-NODE148\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,0.7045094 488,-2.1869332436,0.6038076322\H,-0.1967682352,-2.7519209511,0.3766877 939\H,1.5743182367,-2.7783992878,0.3243709066\H,0.736127904,-2.0020385 52,1.6776462458\C,0.682588029,-0.8805154098,-0.1563477579\H,0.76691386 01,-1.0318105105,-1.2319855774\C,-0.5643514267,-0.031440342,0.13400960 83\H,-0.7684223734,-0.0480613126,1.2092535003\C,-0.5022122851,1.409530 0138,-0.3655518178\H,-1.5234595624,1.7057520326,-0.6088684732\H,0.0716 778303,1.4511336716,-1.2929711218\C,0.0573803817,2.3930525636,0.656664 026\H,1.0848143455,2.1586818986,0.9274219025\H,0.0412021146,3.40664606 84,0.2580732704\H,-0.5431217627,2.3830913445,1.5677131586\O,1.86821815 42,-0.143178976,0.2417085391\O,2.4581954897,0.448166725,-0.7562709987\ H,-3.2488328719,0.0471295631,-0.7374575123\O,-1.5858194059,-0.78076273 48,-0.5199340299\O,-2.8403278712,-0.3833055612,0.020016705\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8586998\S2=0.75463\S2-1=0.\S2A=0.7500 14\RMSD=2.067e-09\RMSF=9.157e-06\Dipole=-0.694622,-0.0064108,-0.066677 7\Quadrupole=-2.9092349,2.0523859,0.856849,-4.6173495,3.0007828,-0.515 9151\PG=C01 [X(C5H11O4)]\\@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 2 days 11 hours 50 minutes 0.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 05:08:48 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-16ooh-15-1f43.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.7045094488,-2.1869332436,0.6038076322 H,0,-0.1967682352,-2.7519209511,0.3766877939 H,0,1.5743182367,-2.7783992878,0.3243709066 H,0,0.736127904,-2.002038552,1.6776462458 C,0,0.682588029,-0.8805154098,-0.1563477579 H,0,0.7669138601,-1.0318105105,-1.2319855774 C,0,-0.5643514267,-0.031440342,0.1340096083 H,0,-0.7684223734,-0.0480613126,1.2092535003 C,0,-0.5022122851,1.4095300138,-0.3655518178 H,0,-1.5234595624,1.7057520326,-0.6088684732 H,0,0.0716778303,1.4511336716,-1.2929711218 C,0,0.0573803817,2.3930525636,0.656664026 H,0,1.0848143455,2.1586818986,0.9274219025 H,0,0.0412021146,3.4066460684,0.2580732704 H,0,-0.5431217627,2.3830913445,1.5677131586 O,0,1.8682181542,-0.143178976,0.2417085391 O,0,2.4581954897,0.448166725,-0.7562709987 H,0,-3.2488328719,0.0471295631,-0.7374575123 O,0,-1.5858194059,-0.7807627348,-0.5199340299 O,0,-2.8403278712,-0.3833055612,0.020016705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5116 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5363 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4518 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5264 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4257 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0912 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3014 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4224 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.046 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.3839 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7792 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6191 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4386 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.0451 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.2276 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.8101 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0366 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.1412 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.289 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.184 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.2687 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 101.7924 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.0863 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.001 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.0386 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.933 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.603 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.8551 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.0011 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5382 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.614 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9874 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.4514 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5998 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7896 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0547 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8084 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.9997 calculate D2E/DX2 analytically ! ! A32 A(7,19,20) 108.1147 calculate D2E/DX2 analytically ! ! A33 A(18,20,19) 101.5715 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.2072 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 56.6226 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 176.9655 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.9248 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 176.7546 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -62.9025 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.4075 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -62.7626 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 57.5802 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 43.072 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 167.5669 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -70.938 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 168.5334 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.9717 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 54.5234 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -75.8506 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 48.6443 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 170.1395 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 138.3803 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 18.6699 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -98.7845 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 149.253 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 33.6028 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -90.8779 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -86.7248 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 157.6251 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 33.1443 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 33.475 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -82.1752 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 153.344 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 160.7743 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 45.889 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -75.5181 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 62.0279 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -177.8247 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -58.5581 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.0137 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -58.8663 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 60.4003 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.9084 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.2391 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.5056 calculate D2E/DX2 analytically ! ! D43 D(7,19,20,18) 113.2647 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 0.704509 -2.186933 0.603808 2 1 0 -0.196768 -2.751921 0.376688 3 1 0 1.574318 -2.778399 0.324371 4 1 0 0.736128 -2.002039 1.677646 5 6 0 0.682588 -0.880515 -0.156348 6 1 0 0.766914 -1.031811 -1.231986 7 6 0 -0.564351 -0.031440 0.134010 8 1 0 -0.768422 -0.048061 1.209254 9 6 0 -0.502212 1.409530 -0.365552 10 1 0 -1.523460 1.705752 -0.608868 11 1 0 0.071678 1.451134 -1.292971 12 6 0 0.057380 2.393053 0.656664 13 1 0 1.084814 2.158682 0.927422 14 1 0 0.041202 3.406646 0.258073 15 1 0 -0.543122 2.383091 1.567713 16 8 0 1.868218 -0.143179 0.241709 17 8 0 2.458195 0.448167 -0.756271 18 1 0 -3.248833 0.047130 -0.737458 19 8 0 -1.585819 -0.780763 -0.519934 20 8 0 -2.840328 -0.383306 0.020017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087702 0.000000 3 H 1.088340 1.772057 0.000000 4 H 1.090099 1.767799 1.771060 0.000000 5 C 1.511636 2.135311 2.151334 2.150399 0.000000 6 H 2.169871 2.544660 2.474817 3.067287 1.089494 7 C 2.544969 2.755907 3.486535 2.820872 1.536260 8 H 2.666621 2.886314 3.704888 2.510197 2.159462 9 C 3.915403 4.238147 4.725116 4.164966 2.586856 10 H 4.646227 4.754185 5.529446 4.907300 3.429315 11 H 4.151358 4.530507 4.771024 4.603310 2.664904 12 C 4.625780 5.158850 5.399577 4.562886 3.430469 13 H 4.374212 5.104878 4.997805 4.242171 3.251625 14 H 5.643371 6.164304 6.372568 5.634889 4.354638 15 H 4.834338 5.282694 5.715806 4.569237 3.889200 16 O 2.379551 3.329853 2.652847 2.607471 1.451838 17 O 3.445139 4.309639 3.515644 3.859142 2.297409 18 H 4.734865 4.288485 5.689805 5.090356 4.080966 19 O 2.913025 2.572714 3.832737 3.422326 2.299526 20 O 4.019920 3.567346 5.031720 4.261346 3.562199 6 7 8 9 10 6 H 0.000000 7 C 2.153822 0.000000 8 H 3.047075 1.094564 0.000000 9 C 2.884707 1.526374 2.162279 0.000000 10 H 3.623304 2.118866 2.636572 1.090824 0.000000 11 H 2.579163 2.153795 3.035537 1.091415 1.754221 12 C 3.974937 2.556929 2.635591 1.524922 2.138460 13 H 3.865662 2.854100 2.895450 2.179831 3.060789 14 H 4.737809 3.493211 3.673587 2.161638 2.468359 15 H 4.606090 2.808188 2.467743 2.164950 2.481402 16 O 2.043113 2.437515 2.810172 2.898036 3.955440 17 O 2.297188 3.187226 3.810589 3.137020 4.178137 18 H 4.187468 2.823485 3.154549 3.088426 2.396764 19 O 2.470910 1.425666 2.048189 2.448555 2.488886 20 O 3.873017 2.305834 2.412357 2.971482 2.548294 11 12 13 14 15 11 H 0.000000 12 C 2.165293 0.000000 13 H 2.541105 1.088053 0.000000 14 H 2.496136 1.089270 1.759139 0.000000 15 H 3.070837 1.091198 1.763663 1.761890 0.000000 16 O 2.850374 3.143850 2.526359 3.992432 3.735624 17 O 2.643758 3.397481 2.765296 3.952639 4.260603 18 H 3.647686 4.286954 5.100096 4.806429 4.253399 19 O 2.885523 3.762658 4.226992 4.559264 3.931344 20 O 3.683596 4.063274 4.763594 4.766930 3.914776 16 17 18 19 20 16 O 0.000000 17 O 1.301432 0.000000 18 H 5.213367 5.721133 0.000000 19 O 3.594021 4.233223 1.870384 0.000000 20 O 4.719874 5.419254 0.962246 1.422431 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 0.650103 -2.211070 0.585444 2 1 0 -0.268596 -2.747097 0.357929 3 1 0 1.500650 -2.825266 0.295932 4 1 0 0.692593 -2.037265 1.660759 5 6 0 0.662912 -0.897503 -0.162501 6 1 0 0.737296 -1.041124 -1.239923 7 6 0 -0.556938 -0.014810 0.142317 8 1 0 -0.755972 -0.035491 1.218434 9 6 0 -0.454817 1.428325 -0.344256 10 1 0 -1.468092 1.756783 -0.579384 11 1 0 0.115356 1.461692 -1.274297 12 6 0 0.138724 2.385300 0.683992 13 1 0 1.160147 2.118224 0.947097 14 1 0 0.150457 3.402623 0.294859 15 1 0 -0.457198 2.384497 1.598097 16 8 0 1.871787 -0.199192 0.236015 17 8 0 2.473910 0.383842 -0.759597 18 1 0 -3.242301 0.151006 -0.714070 19 8 0 -1.603372 -0.727539 -0.513058 20 8 0 -2.842856 -0.298365 0.037214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451079 1.2703493 0.8691202 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 505.4694926620 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 = 505.4573142604 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-16ooh-15-1f43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.858699805 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.86554344D+02 **** Warning!!: The largest beta MO coefficient is 0.86038269D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.50D+01 1.41D+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= 1.01D+01 4.11D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.99D-01 1.38D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-02 1.14D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-04 9.60D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-06 7.49D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-08 9.24D-06. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-10 8.44D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-12 7.01D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-14 1.18D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.29D-15 4.42D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.74D-15 5.72D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.44D-15 6.04D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.51D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 83.17 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 -- -19.37873 -19.32673 -19.32581 -19.32270 -10.36354 Alpha occ. eigenvalues -- -10.35601 -10.29127 -10.29088 -10.27683 -1.31334 Alpha occ. eigenvalues -- -1.25043 -1.04014 -0.99399 -0.88859 -0.85627 Alpha occ. eigenvalues -- -0.78665 -0.72404 -0.69679 -0.65519 -0.62251 Alpha occ. eigenvalues -- -0.61447 -0.58329 -0.56849 -0.54547 -0.54046 Alpha occ. eigenvalues -- -0.51959 -0.50385 -0.49306 -0.48396 -0.45659 Alpha occ. eigenvalues -- -0.44575 -0.44090 -0.42736 -0.40837 -0.37350 Alpha occ. eigenvalues -- -0.36562 -0.36122 Alpha virt. eigenvalues -- 0.02843 0.03514 0.03838 0.04224 0.05538 Alpha virt. eigenvalues -- 0.05734 0.05800 0.06179 0.07353 0.07934 Alpha virt. eigenvalues -- 0.07990 0.08907 0.10365 0.10828 0.10998 Alpha virt. eigenvalues -- 0.11396 0.11890 0.12182 0.12862 0.13290 Alpha virt. eigenvalues -- 0.13656 0.14208 0.14793 0.14971 0.15374 Alpha virt. eigenvalues -- 0.15510 0.16181 0.16346 0.16820 0.17645 Alpha virt. eigenvalues -- 0.18398 0.18740 0.19429 0.20099 0.20943 Alpha virt. eigenvalues -- 0.21380 0.22053 0.22120 0.22292 0.22923 Alpha virt. eigenvalues -- 0.23835 0.23995 0.24439 0.24812 0.25593 Alpha virt. eigenvalues -- 0.25906 0.26998 0.27444 0.27513 0.27694 Alpha virt. eigenvalues -- 0.28105 0.29086 0.29571 0.30230 0.30600 Alpha virt. eigenvalues -- 0.30903 0.32004 0.32456 0.33269 0.33433 Alpha virt. eigenvalues -- 0.33875 0.34475 0.35035 0.35463 0.35706 Alpha virt. eigenvalues -- 0.36384 0.37116 0.37360 0.37826 0.38113 Alpha virt. eigenvalues -- 0.38324 0.39263 0.39426 0.39744 0.40405 Alpha virt. eigenvalues -- 0.40793 0.41252 0.41501 0.42155 0.42300 Alpha virt. eigenvalues -- 0.42693 0.43418 0.43952 0.44296 0.44570 Alpha virt. eigenvalues -- 0.45136 0.45700 0.46123 0.46997 0.47363 Alpha virt. eigenvalues -- 0.48096 0.48551 0.49094 0.49252 0.49858 Alpha virt. eigenvalues -- 0.50525 0.51454 0.52581 0.52765 0.53284 Alpha virt. eigenvalues -- 0.53878 0.54095 0.54533 0.54576 0.56026 Alpha virt. eigenvalues -- 0.56297 0.56543 0.57582 0.57908 0.58312 Alpha virt. eigenvalues -- 0.59511 0.59684 0.60031 0.60389 0.61680 Alpha virt. eigenvalues -- 0.62012 0.63071 0.63590 0.64106 0.64697 Alpha virt. eigenvalues -- 0.65333 0.66854 0.66894 0.67729 0.69558 Alpha virt. eigenvalues -- 0.69931 0.70594 0.71245 0.72640 0.73189 Alpha virt. eigenvalues -- 0.73944 0.74800 0.75210 0.75500 0.76248 Alpha virt. eigenvalues -- 0.77204 0.77932 0.78477 0.78773 0.80028 Alpha virt. eigenvalues -- 0.80204 0.80637 0.80931 0.82193 0.82481 Alpha virt. eigenvalues -- 0.83323 0.84812 0.85689 0.85838 0.86357 Alpha virt. eigenvalues -- 0.87658 0.88282 0.88503 0.88836 0.89587 Alpha virt. eigenvalues -- 0.90219 0.90591 0.90897 0.91267 0.91567 Alpha virt. eigenvalues -- 0.92447 0.93241 0.93966 0.94347 0.95015 Alpha virt. eigenvalues -- 0.95345 0.96449 0.97327 0.97653 0.98201 Alpha virt. eigenvalues -- 0.98821 0.99731 0.99916 1.00242 1.01375 Alpha virt. eigenvalues -- 1.02040 1.02345 1.02744 1.04058 1.04215 Alpha virt. eigenvalues -- 1.04820 1.05597 1.06570 1.06812 1.07779 Alpha virt. eigenvalues -- 1.08331 1.09236 1.10073 1.10886 1.11139 Alpha virt. eigenvalues -- 1.11751 1.12142 1.13537 1.14103 1.14889 Alpha virt. eigenvalues -- 1.15571 1.15797 1.17675 1.18443 1.18760 Alpha virt. eigenvalues -- 1.19725 1.20014 1.21273 1.21921 1.22477 Alpha virt. eigenvalues -- 1.23180 1.23474 1.24565 1.25101 1.25344 Alpha virt. eigenvalues -- 1.25736 1.27909 1.28925 1.29866 1.30319 Alpha virt. eigenvalues -- 1.30369 1.31032 1.32480 1.33185 1.33507 Alpha virt. eigenvalues -- 1.34120 1.34901 1.35752 1.37448 1.37876 Alpha virt. eigenvalues -- 1.38666 1.39398 1.40258 1.41103 1.42477 Alpha virt. eigenvalues -- 1.43973 1.44626 1.45278 1.45324 1.46278 Alpha virt. eigenvalues -- 1.46826 1.47377 1.48300 1.49149 1.49635 Alpha virt. eigenvalues -- 1.50808 1.51519 1.51970 1.53178 1.53860 Alpha virt. eigenvalues -- 1.55231 1.56394 1.56758 1.57174 1.57967 Alpha virt. eigenvalues -- 1.58691 1.59606 1.60206 1.60583 1.61686 Alpha virt. eigenvalues -- 1.61853 1.62530 1.63106 1.63520 1.64121 Alpha virt. eigenvalues -- 1.65103 1.66417 1.66704 1.67105 1.67936 Alpha virt. eigenvalues -- 1.68876 1.70034 1.70783 1.71442 1.72014 Alpha virt. eigenvalues -- 1.73564 1.74001 1.74526 1.75845 1.75987 Alpha virt. eigenvalues -- 1.76589 1.77710 1.77836 1.79598 1.80369 Alpha virt. eigenvalues -- 1.81030 1.82316 1.83836 1.84190 1.84638 Alpha virt. eigenvalues -- 1.86714 1.87233 1.87889 1.89052 1.89755 Alpha virt. eigenvalues -- 1.90281 1.92058 1.93869 1.94646 1.95042 Alpha virt. eigenvalues -- 1.95559 1.96619 1.97167 1.98011 1.99379 Alpha virt. eigenvalues -- 2.01650 2.02045 2.02507 2.04303 2.05452 Alpha virt. eigenvalues -- 2.07147 2.07599 2.08352 2.10496 2.11625 Alpha virt. eigenvalues -- 2.12196 2.12712 2.14286 2.14503 2.15622 Alpha virt. eigenvalues -- 2.16290 2.17255 2.18672 2.19276 2.19929 Alpha virt. eigenvalues -- 2.21012 2.21564 2.23671 2.24547 2.25493 Alpha virt. eigenvalues -- 2.25728 2.27513 2.27586 2.28872 2.30264 Alpha virt. eigenvalues -- 2.30779 2.32554 2.33037 2.35222 2.36363 Alpha virt. eigenvalues -- 2.37440 2.37854 2.40201 2.41688 2.42437 Alpha virt. eigenvalues -- 2.44664 2.45021 2.46155 2.46752 2.48731 Alpha virt. eigenvalues -- 2.50889 2.51875 2.52443 2.54877 2.55503 Alpha virt. eigenvalues -- 2.57152 2.57843 2.60697 2.62112 2.64538 Alpha virt. eigenvalues -- 2.66472 2.67734 2.69926 2.71617 2.73689 Alpha virt. eigenvalues -- 2.74147 2.76678 2.77427 2.79026 2.82469 Alpha virt. eigenvalues -- 2.83856 2.84439 2.86745 2.88056 2.89816 Alpha virt. eigenvalues -- 2.91621 2.93617 2.97798 2.98779 3.00527 Alpha virt. eigenvalues -- 3.02369 3.04425 3.05200 3.08301 3.09309 Alpha virt. eigenvalues -- 3.10491 3.16270 3.17199 3.19184 3.21731 Alpha virt. eigenvalues -- 3.21893 3.23943 3.24853 3.27657 3.28636 Alpha virt. eigenvalues -- 3.29620 3.31893 3.32517 3.34388 3.35014 Alpha virt. eigenvalues -- 3.36624 3.37467 3.39156 3.40619 3.42835 Alpha virt. eigenvalues -- 3.44781 3.45350 3.47441 3.47543 3.48881 Alpha virt. eigenvalues -- 3.50961 3.51400 3.52459 3.53771 3.55431 Alpha virt. eigenvalues -- 3.56252 3.57414 3.59395 3.60138 3.61819 Alpha virt. eigenvalues -- 3.63336 3.63562 3.64279 3.65998 3.67503 Alpha virt. eigenvalues -- 3.68993 3.69540 3.70559 3.71223 3.73665 Alpha virt. eigenvalues -- 3.75271 3.75553 3.77240 3.77473 3.79010 Alpha virt. eigenvalues -- 3.80738 3.82379 3.83643 3.84414 3.86087 Alpha virt. eigenvalues -- 3.88130 3.90402 3.91357 3.92480 3.94350 Alpha virt. eigenvalues -- 3.96199 3.97843 3.98145 4.00025 4.01272 Alpha virt. eigenvalues -- 4.02319 4.04282 4.04539 4.05399 4.05895 Alpha virt. eigenvalues -- 4.07426 4.08167 4.10439 4.10927 4.11562 Alpha virt. eigenvalues -- 4.12801 4.15663 4.16719 4.17945 4.19532 Alpha virt. eigenvalues -- 4.21393 4.22677 4.24213 4.26707 4.28180 Alpha virt. eigenvalues -- 4.28916 4.31159 4.31298 4.32877 4.33986 Alpha virt. eigenvalues -- 4.35378 4.36762 4.39770 4.41379 4.41760 Alpha virt. eigenvalues -- 4.43980 4.46318 4.47099 4.48280 4.49093 Alpha virt. eigenvalues -- 4.51512 4.53690 4.53706 4.55719 4.56793 Alpha virt. eigenvalues -- 4.58203 4.60910 4.61444 4.61925 4.65028 Alpha virt. eigenvalues -- 4.65530 4.67539 4.67770 4.68967 4.69797 Alpha virt. eigenvalues -- 4.70689 4.72824 4.74187 4.74944 4.78547 Alpha virt. eigenvalues -- 4.79109 4.81122 4.85430 4.87241 4.87892 Alpha virt. eigenvalues -- 4.88902 4.93154 4.94721 4.96622 4.97087 Alpha virt. eigenvalues -- 4.98826 5.00189 5.02493 5.03235 5.04149 Alpha virt. eigenvalues -- 5.06636 5.06986 5.08607 5.09837 5.10354 Alpha virt. eigenvalues -- 5.12279 5.14023 5.16671 5.18262 5.19387 Alpha virt. eigenvalues -- 5.20122 5.22455 5.23151 5.24856 5.26145 Alpha virt. eigenvalues -- 5.28206 5.30959 5.32224 5.34002 5.34651 Alpha virt. eigenvalues -- 5.39916 5.41376 5.43252 5.44339 5.46036 Alpha virt. eigenvalues -- 5.50344 5.54980 5.56417 5.57861 5.60650 Alpha virt. eigenvalues -- 5.61280 5.63896 5.65116 5.72227 5.74806 Alpha virt. eigenvalues -- 5.78488 5.81144 5.82778 5.84996 5.92061 Alpha virt. eigenvalues -- 5.92375 5.94310 5.94645 5.97643 5.99702 Alpha virt. eigenvalues -- 6.00053 6.03337 6.05877 6.10460 6.10705 Alpha virt. eigenvalues -- 6.17316 6.20305 6.21456 6.27921 6.30038 Alpha virt. eigenvalues -- 6.32924 6.34032 6.34916 6.38207 6.42325 Alpha virt. eigenvalues -- 6.47088 6.49476 6.51272 6.53195 6.55329 Alpha virt. eigenvalues -- 6.56814 6.59532 6.61235 6.63893 6.67863 Alpha virt. eigenvalues -- 6.68406 6.69709 6.71737 6.74691 6.77000 Alpha virt. eigenvalues -- 6.82847 6.83782 6.84601 6.89072 6.90796 Alpha virt. eigenvalues -- 6.93371 6.95903 6.96363 6.99894 7.01921 Alpha virt. eigenvalues -- 7.06641 7.09608 7.12790 7.19032 7.20340 Alpha virt. eigenvalues -- 7.22413 7.24713 7.27060 7.32400 7.36748 Alpha virt. eigenvalues -- 7.41192 7.46103 7.51304 7.58404 7.75660 Alpha virt. eigenvalues -- 7.84957 7.88664 7.92972 8.21388 8.31954 Alpha virt. eigenvalues -- 8.37818 13.58337 15.18174 15.59540 15.83860 Alpha virt. eigenvalues -- 17.37313 17.67295 18.00956 18.37931 18.85220 Beta occ. eigenvalues -- -19.36979 -19.32576 -19.32266 -19.30992 -10.36384 Beta occ. eigenvalues -- -10.35571 -10.29115 -10.29086 -10.27684 -1.28505 Beta occ. eigenvalues -- -1.25023 -1.03832 -0.96730 -0.88629 -0.84352 Beta occ. eigenvalues -- -0.78544 -0.72090 -0.69442 -0.65106 -0.60363 Beta occ. eigenvalues -- -0.59894 -0.57590 -0.55856 -0.53942 -0.52095 Beta occ. eigenvalues -- -0.51127 -0.49769 -0.48470 -0.47670 -0.45520 Beta occ. eigenvalues -- -0.44340 -0.44009 -0.41497 -0.40694 -0.36294 Beta occ. eigenvalues -- -0.35308 Beta virt. eigenvalues -- -0.03587 0.02850 0.03524 0.03845 0.04246 Beta virt. eigenvalues -- 0.05550 0.05731 0.05838 0.06157 0.07365 Beta virt. eigenvalues -- 0.07927 0.08029 0.09002 0.10468 0.10845 Beta virt. eigenvalues -- 0.11104 0.11490 0.11904 0.12268 0.12873 Beta virt. eigenvalues -- 0.13324 0.13674 0.14341 0.14823 0.15001 Beta virt. eigenvalues -- 0.15455 0.15576 0.16250 0.16426 0.16848 Beta virt. eigenvalues -- 0.17680 0.18468 0.18812 0.19721 0.20181 Beta virt. eigenvalues -- 0.20932 0.21566 0.22105 0.22229 0.22672 Beta virt. eigenvalues -- 0.23096 0.23885 0.24028 0.24489 0.24854 Beta virt. eigenvalues -- 0.25660 0.26066 0.27053 0.27569 0.27656 Beta virt. eigenvalues -- 0.27718 0.28155 0.29180 0.29854 0.30427 Beta virt. eigenvalues -- 0.30643 0.31032 0.32067 0.32500 0.33291 Beta virt. eigenvalues -- 0.33445 0.33921 0.34480 0.35098 0.35495 Beta virt. eigenvalues -- 0.35836 0.36414 0.37134 0.37415 0.37842 Beta virt. eigenvalues -- 0.38123 0.38350 0.39297 0.39445 0.39790 Beta virt. eigenvalues -- 0.40472 0.40819 0.41338 0.41524 0.42209 Beta virt. eigenvalues -- 0.42333 0.42710 0.43465 0.43974 0.44314 Beta virt. eigenvalues -- 0.44657 0.45166 0.45744 0.46176 0.47012 Beta virt. eigenvalues -- 0.47387 0.48203 0.48577 0.49114 0.49257 Beta virt. eigenvalues -- 0.49915 0.50568 0.51465 0.52594 0.52795 Beta virt. eigenvalues -- 0.53280 0.53922 0.54188 0.54543 0.54606 Beta virt. eigenvalues -- 0.56053 0.56379 0.56603 0.57609 0.57993 Beta virt. eigenvalues -- 0.58325 0.59534 0.59713 0.60058 0.60410 Beta virt. eigenvalues -- 0.61713 0.62025 0.63098 0.63630 0.64196 Beta virt. eigenvalues -- 0.64706 0.65367 0.66942 0.67005 0.67764 Beta virt. eigenvalues -- 0.69623 0.69969 0.70724 0.71339 0.72670 Beta virt. eigenvalues -- 0.73198 0.74031 0.74811 0.75294 0.75503 Beta virt. eigenvalues -- 0.76434 0.77289 0.78092 0.78626 0.78852 Beta virt. eigenvalues -- 0.80078 0.80236 0.80720 0.81012 0.82238 Beta virt. eigenvalues -- 0.82545 0.83335 0.84849 0.85880 0.85940 Beta virt. eigenvalues -- 0.86475 0.87719 0.88411 0.88595 0.88920 Beta virt. eigenvalues -- 0.89631 0.90268 0.90700 0.90933 0.91370 Beta virt. eigenvalues -- 0.91641 0.92529 0.93335 0.94153 0.94373 Beta virt. eigenvalues -- 0.95047 0.95410 0.96565 0.97340 0.97801 Beta virt. eigenvalues -- 0.98314 0.98900 0.99936 0.99976 1.00272 Beta virt. eigenvalues -- 1.01453 1.02106 1.02428 1.02780 1.04091 Beta virt. eigenvalues -- 1.04305 1.04842 1.05651 1.06642 1.06850 Beta virt. eigenvalues -- 1.07882 1.08386 1.09332 1.10124 1.10952 Beta virt. eigenvalues -- 1.11201 1.11841 1.12217 1.13620 1.14101 Beta virt. eigenvalues -- 1.14923 1.15613 1.15971 1.17729 1.18444 Beta virt. eigenvalues -- 1.18772 1.19840 1.20123 1.21330 1.21956 Beta virt. eigenvalues -- 1.22504 1.23263 1.23517 1.24601 1.25143 Beta virt. eigenvalues -- 1.25536 1.25800 1.27969 1.29023 1.29920 Beta virt. eigenvalues -- 1.30356 1.30446 1.31066 1.32546 1.33252 Beta virt. eigenvalues -- 1.33527 1.34121 1.34937 1.35801 1.37457 Beta virt. eigenvalues -- 1.37905 1.38984 1.39452 1.40322 1.41185 Beta virt. eigenvalues -- 1.42575 1.44020 1.44688 1.45327 1.45447 Beta virt. eigenvalues -- 1.46394 1.46964 1.47466 1.48343 1.49231 Beta virt. eigenvalues -- 1.49683 1.50863 1.51535 1.52051 1.53248 Beta virt. eigenvalues -- 1.53894 1.55264 1.56463 1.56823 1.57210 Beta virt. eigenvalues -- 1.58020 1.58750 1.59690 1.60214 1.60678 Beta virt. eigenvalues -- 1.61823 1.61895 1.62633 1.63193 1.63543 Beta virt. eigenvalues -- 1.64269 1.65153 1.66471 1.66743 1.67154 Beta virt. eigenvalues -- 1.67994 1.68965 1.70088 1.70841 1.71507 Beta virt. eigenvalues -- 1.72065 1.73619 1.74036 1.74582 1.75931 Beta virt. eigenvalues -- 1.76142 1.76685 1.77762 1.77899 1.79693 Beta virt. eigenvalues -- 1.80447 1.81260 1.82354 1.83923 1.84301 Beta virt. eigenvalues -- 1.84699 1.86765 1.87351 1.87936 1.89142 Beta virt. eigenvalues -- 1.89801 1.90455 1.92231 1.93991 1.94728 Beta virt. eigenvalues -- 1.95166 1.95791 1.96760 1.97310 1.98161 Beta virt. eigenvalues -- 1.99478 2.01827 2.02198 2.02736 2.04463 Beta virt. eigenvalues -- 2.05781 2.07499 2.07876 2.08408 2.10868 Beta virt. eigenvalues -- 2.11943 2.12350 2.13029 2.14446 2.14814 Beta virt. eigenvalues -- 2.15668 2.16554 2.17364 2.18911 2.19376 Beta virt. eigenvalues -- 2.20486 2.21212 2.21919 2.23826 2.24840 Beta virt. eigenvalues -- 2.25697 2.26038 2.27989 2.28340 2.29335 Beta virt. eigenvalues -- 2.30552 2.30833 2.32779 2.33383 2.35394 Beta virt. eigenvalues -- 2.36866 2.37744 2.38353 2.40455 2.41845 Beta virt. eigenvalues -- 2.42542 2.45013 2.45342 2.46467 2.47038 Beta virt. eigenvalues -- 2.48828 2.51111 2.52279 2.52741 2.55283 Beta virt. eigenvalues -- 2.55676 2.57389 2.58188 2.60879 2.62316 Beta virt. eigenvalues -- 2.64955 2.66667 2.68249 2.70124 2.71919 Beta virt. eigenvalues -- 2.73811 2.74359 2.77155 2.77629 2.79185 Beta virt. eigenvalues -- 2.82685 2.84048 2.84751 2.86930 2.88193 Beta virt. eigenvalues -- 2.90020 2.91792 2.93875 2.97944 2.98947 Beta virt. eigenvalues -- 3.00845 3.02677 3.04736 3.05458 3.08422 Beta virt. eigenvalues -- 3.09434 3.11051 3.16413 3.17269 3.19287 Beta virt. eigenvalues -- 3.21799 3.22007 3.24498 3.24944 3.27787 Beta virt. eigenvalues -- 3.29002 3.29725 3.32276 3.32774 3.34594 Beta virt. eigenvalues -- 3.35288 3.37032 3.37519 3.39338 3.40684 Beta virt. eigenvalues -- 3.43004 3.44932 3.45529 3.47495 3.47599 Beta virt. eigenvalues -- 3.49002 3.51049 3.51670 3.52569 3.53839 Beta virt. eigenvalues -- 3.55524 3.56302 3.57496 3.59470 3.60204 Beta virt. eigenvalues -- 3.61933 3.63433 3.63602 3.64448 3.66027 Beta virt. eigenvalues -- 3.67552 3.69050 3.69598 3.70645 3.71253 Beta virt. eigenvalues -- 3.73713 3.75332 3.75641 3.77309 3.77507 Beta virt. eigenvalues -- 3.79092 3.80882 3.82423 3.83769 3.84463 Beta virt. eigenvalues -- 3.86124 3.88177 3.90461 3.91474 3.92515 Beta virt. eigenvalues -- 3.94419 3.96286 3.97885 3.98163 4.00146 Beta virt. eigenvalues -- 4.01334 4.02345 4.04420 4.04595 4.05426 Beta virt. eigenvalues -- 4.05950 4.07543 4.08349 4.10466 4.10978 Beta virt. eigenvalues -- 4.11597 4.12899 4.15711 4.16768 4.18013 Beta virt. eigenvalues -- 4.19591 4.21638 4.22820 4.24321 4.26908 Beta virt. eigenvalues -- 4.28284 4.28973 4.31214 4.31395 4.33030 Beta virt. eigenvalues -- 4.34165 4.35484 4.36845 4.39881 4.41470 Beta virt. eigenvalues -- 4.41818 4.44529 4.46501 4.47241 4.48461 Beta virt. eigenvalues -- 4.49568 4.51949 4.53781 4.53959 4.55914 Beta virt. eigenvalues -- 4.57472 4.58437 4.61185 4.61811 4.62071 Beta virt. eigenvalues -- 4.65167 4.65758 4.67724 4.67962 4.69664 Beta virt. eigenvalues -- 4.70686 4.71004 4.73157 4.74306 4.75079 Beta virt. eigenvalues -- 4.78828 4.79276 4.81224 4.85654 4.87378 Beta virt. eigenvalues -- 4.88169 4.89052 4.93260 4.94770 4.96712 Beta virt. eigenvalues -- 4.97305 4.98968 5.00305 5.02607 5.03264 Beta virt. eigenvalues -- 5.04305 5.06814 5.07115 5.08652 5.09886 Beta virt. eigenvalues -- 5.10547 5.12411 5.14172 5.16760 5.18286 Beta virt. eigenvalues -- 5.19450 5.20207 5.22503 5.23172 5.24915 Beta virt. eigenvalues -- 5.26260 5.28237 5.31087 5.32303 5.34041 Beta virt. eigenvalues -- 5.34682 5.39955 5.41468 5.43294 5.44394 Beta virt. eigenvalues -- 5.46064 5.50427 5.55038 5.56454 5.57913 Beta virt. eigenvalues -- 5.60729 5.61358 5.63922 5.65188 5.72289 Beta virt. eigenvalues -- 5.74951 5.78691 5.81774 5.82848 5.85263 Beta virt. eigenvalues -- 5.92610 5.92851 5.94498 5.94773 5.97734 Beta virt. eigenvalues -- 5.99953 6.00370 6.04010 6.06718 6.10729 Beta virt. eigenvalues -- 6.11568 6.17660 6.20983 6.24029 6.30386 Beta virt. eigenvalues -- 6.31298 6.33368 6.34956 6.37274 6.38717 Beta virt. eigenvalues -- 6.43736 6.48098 6.49579 6.51549 6.53611 Beta virt. eigenvalues -- 6.56125 6.58271 6.60482 6.61449 6.64329 Beta virt. eigenvalues -- 6.69433 6.69777 6.70486 6.72547 6.75940 Beta virt. eigenvalues -- 6.77884 6.83737 6.87476 6.89087 6.89850 Beta virt. eigenvalues -- 6.91550 6.94043 6.96408 6.99794 7.00336 Beta virt. eigenvalues -- 7.02198 7.07687 7.10561 7.13198 7.21264 Beta virt. eigenvalues -- 7.22586 7.23438 7.26693 7.29016 7.32876 Beta virt. eigenvalues -- 7.37321 7.42921 7.46638 7.53000 7.59099 Beta virt. eigenvalues -- 7.75738 7.85607 7.89089 7.94142 8.21416 Beta virt. eigenvalues -- 8.32859 8.37955 13.61071 15.18191 15.59678 Beta virt. eigenvalues -- 15.85106 17.37317 17.67289 18.00985 18.37949 Beta virt. eigenvalues -- 18.85245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.211669 0.392906 0.426386 0.397710 -0.246466 -0.116973 2 H 0.392906 0.338516 -0.008175 -0.006430 -0.007220 -0.000535 3 H 0.426386 -0.008175 0.397944 0.000064 -0.030110 -0.010093 4 H 0.397710 -0.006430 0.000064 0.411688 -0.005108 -0.015305 5 C -0.246466 -0.007220 -0.030110 -0.005108 5.593812 0.307263 6 H -0.116973 -0.000535 -0.010093 -0.015305 0.307263 0.594982 7 C 0.098307 -0.012610 -0.013235 -0.013321 -0.184529 -0.019282 8 H -0.057102 0.002045 -0.003287 -0.031836 -0.010116 0.024628 9 C -0.008910 -0.000378 -0.003217 0.008937 0.056376 -0.021297 10 H 0.008839 0.001320 0.000150 0.000885 -0.032728 -0.017689 11 H -0.002275 -0.000450 -0.001805 0.001830 0.023581 -0.013637 12 C 0.004833 0.000088 0.001412 0.000285 -0.031497 -0.001555 13 H -0.000914 0.000146 0.000098 0.000010 0.000097 -0.000465 14 H -0.000641 -0.000069 0.000060 -0.000238 -0.005537 0.001052 15 H 0.000840 -0.000096 0.000109 0.000164 0.007183 -0.000061 16 O 0.025096 -0.003360 0.011099 0.020899 0.026653 -0.105934 17 O -0.003868 -0.001361 -0.002244 -0.001297 -0.014439 -0.017568 18 H -0.000132 0.000075 0.000233 -0.000225 -0.001624 -0.001119 19 O 0.015143 0.000022 0.003407 -0.001361 0.046247 0.006404 20 O -0.005766 0.000969 -0.000932 -0.003377 -0.007872 -0.004593 7 8 9 10 11 12 1 C 0.098307 -0.057102 -0.008910 0.008839 -0.002275 0.004833 2 H -0.012610 0.002045 -0.000378 0.001320 -0.000450 0.000088 3 H -0.013235 -0.003287 -0.003217 0.000150 -0.001805 0.001412 4 H -0.013321 -0.031836 0.008937 0.000885 0.001830 0.000285 5 C -0.184529 -0.010116 0.056376 -0.032728 0.023581 -0.031497 6 H -0.019282 0.024628 -0.021297 -0.017689 -0.013637 -0.001555 7 C 5.937736 0.269097 -0.254200 -0.133179 -0.070697 0.127572 8 H 0.269097 0.544377 -0.040674 -0.040433 0.003269 0.001358 9 C -0.254200 -0.040674 5.925559 0.421805 0.471469 -0.061315 10 H -0.133179 -0.040433 0.421805 0.709802 -0.105434 -0.101568 11 H -0.070697 0.003269 0.471469 -0.105434 0.586839 -0.038720 12 C 0.127572 0.001358 -0.061315 -0.101568 -0.038720 5.905995 13 H -0.030995 -0.010256 0.013633 0.021537 -0.016136 0.316404 14 H 0.024171 0.005923 -0.045140 -0.023015 -0.018618 0.474187 15 H -0.016979 -0.004198 0.021020 -0.014636 0.011738 0.403088 16 O 0.022555 0.005136 -0.018138 0.007883 -0.002007 -0.012066 17 O 0.000432 -0.009081 -0.011016 0.011656 -0.027760 0.013701 18 H -0.033760 0.006000 0.029886 0.018318 -0.002430 0.001484 19 O -0.210831 -0.095839 0.062978 0.039231 0.025396 -0.006362 20 O -0.096096 0.044210 -0.025530 -0.034354 -0.001109 -0.004766 13 14 15 16 17 18 1 C -0.000914 -0.000641 0.000840 0.025096 -0.003868 -0.000132 2 H 0.000146 -0.000069 -0.000096 -0.003360 -0.001361 0.000075 3 H 0.000098 0.000060 0.000109 0.011099 -0.002244 0.000233 4 H 0.000010 -0.000238 0.000164 0.020899 -0.001297 -0.000225 5 C 0.000097 -0.005537 0.007183 0.026653 -0.014439 -0.001624 6 H -0.000465 0.001052 -0.000061 -0.105934 -0.017568 -0.001119 7 C -0.030995 0.024171 -0.016979 0.022555 0.000432 -0.033760 8 H -0.010256 0.005923 -0.004198 0.005136 -0.009081 0.006000 9 C 0.013633 -0.045140 0.021020 -0.018138 -0.011016 0.029886 10 H 0.021537 -0.023015 -0.014636 0.007883 0.011656 0.018318 11 H -0.016136 -0.018618 0.011738 -0.002007 -0.027760 -0.002430 12 C 0.316404 0.474187 0.403088 -0.012066 0.013701 0.001484 13 H 0.361534 -0.011520 0.002352 0.002288 -0.003301 -0.000387 14 H -0.011520 0.363585 0.006417 -0.000092 -0.000284 0.000609 15 H 0.002352 0.006417 0.353517 -0.000169 -0.001364 -0.000320 16 O 0.002288 -0.000092 -0.000169 8.580542 -0.327286 -0.000121 17 O -0.003301 -0.000284 -0.001364 -0.327286 8.767603 0.000031 18 H -0.000387 0.000609 -0.000320 -0.000121 0.000031 0.607459 19 O 0.005325 -0.004494 0.003929 0.001123 0.006512 0.021731 20 O -0.001043 0.001422 -0.001975 -0.000442 0.000343 0.180106 19 20 1 C 0.015143 -0.005766 2 H 0.000022 0.000969 3 H 0.003407 -0.000932 4 H -0.001361 -0.003377 5 C 0.046247 -0.007872 6 H 0.006404 -0.004593 7 C -0.210831 -0.096096 8 H -0.095839 0.044210 9 C 0.062978 -0.025530 10 H 0.039231 -0.034354 11 H 0.025396 -0.001109 12 C -0.006362 -0.004766 13 H 0.005325 -0.001043 14 H -0.004494 0.001422 15 H 0.003929 -0.001975 16 O 0.001123 -0.000442 17 O 0.006512 0.000343 18 H 0.021731 0.180106 19 O 8.815352 -0.183827 20 O -0.183827 8.461588 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.031644 -0.005972 0.015139 0.002690 -0.039156 -0.007057 2 H -0.005972 0.002109 -0.004232 0.001044 0.010318 0.001320 3 H 0.015139 -0.004232 0.010610 0.002627 -0.028610 -0.003063 4 H 0.002690 0.001044 0.002627 -0.004374 -0.003277 -0.000880 5 C -0.039156 0.010318 -0.028610 -0.003277 0.042671 0.008236 6 H -0.007057 0.001320 -0.003063 -0.000880 0.008236 0.009143 7 C 0.009957 -0.004867 0.003003 0.005806 -0.010878 0.003043 8 H -0.008765 0.001394 -0.002409 -0.001778 0.006574 0.001619 9 C -0.004630 0.000563 -0.001232 -0.001010 0.009918 0.000391 10 H 0.002680 -0.000076 0.000149 0.000466 -0.009901 0.001591 11 H -0.003879 0.000039 -0.000343 -0.000488 0.014811 -0.001439 12 C 0.001727 -0.000115 0.000395 0.000282 -0.002421 -0.000552 13 H 0.000073 0.000078 -0.000142 0.000020 0.000020 -0.000062 14 H -0.000042 -0.000008 0.000017 -0.000004 0.000633 0.000021 15 H -0.000262 -0.000049 0.000050 -0.000023 0.001676 -0.000005 16 O 0.015895 -0.001438 0.014458 -0.001933 -0.040517 -0.007129 17 O -0.004160 0.000354 -0.002884 -0.000217 0.016718 -0.000498 18 H 0.000239 -0.000043 0.000049 0.000038 -0.000414 0.000076 19 O -0.000909 0.000302 -0.000492 -0.000040 0.000469 -0.001070 20 O -0.000002 -0.000013 -0.000033 -0.000006 -0.000041 -0.000077 7 8 9 10 11 12 1 C 0.009957 -0.008765 -0.004630 0.002680 -0.003879 0.001727 2 H -0.004867 0.001394 0.000563 -0.000076 0.000039 -0.000115 3 H 0.003003 -0.002409 -0.001232 0.000149 -0.000343 0.000395 4 H 0.005806 -0.001778 -0.001010 0.000466 -0.000488 0.000282 5 C -0.010878 0.006574 0.009918 -0.009901 0.014811 -0.002421 6 H 0.003043 0.001619 0.000391 0.001591 -0.001439 -0.000552 7 C 0.055507 -0.028931 -0.004359 0.009457 -0.017625 0.003249 8 H -0.028931 0.030861 0.001868 -0.016435 0.008657 -0.001579 9 C -0.004359 0.001868 0.011924 -0.007564 -0.001574 0.000260 10 H 0.009457 -0.016435 -0.007564 0.067216 -0.038744 -0.000934 11 H -0.017625 0.008657 -0.001574 -0.038744 0.035528 -0.003201 12 C 0.003249 -0.001579 0.000260 -0.000934 -0.003201 0.005491 13 H -0.000132 -0.000525 0.000009 0.002499 -0.001837 0.000573 14 H -0.000293 0.000440 0.000829 -0.003288 0.002685 -0.001330 15 H -0.001906 0.001500 -0.000398 -0.005630 0.003028 -0.000723 16 O -0.011081 0.010321 0.005121 -0.007556 0.010404 -0.005927 17 O 0.002772 -0.004115 -0.003978 0.006468 -0.013966 0.008723 18 H 0.000326 -0.000926 -0.000459 0.001581 -0.000596 -0.000022 19 O -0.005066 0.004843 -0.000342 0.000202 0.000558 0.000073 20 O -0.000154 -0.000373 0.000721 -0.001050 0.000775 -0.000081 13 14 15 16 17 18 1 C 0.000073 -0.000042 -0.000262 0.015895 -0.004160 0.000239 2 H 0.000078 -0.000008 -0.000049 -0.001438 0.000354 -0.000043 3 H -0.000142 0.000017 0.000050 0.014458 -0.002884 0.000049 4 H 0.000020 -0.000004 -0.000023 -0.001933 -0.000217 0.000038 5 C 0.000020 0.000633 0.001676 -0.040517 0.016718 -0.000414 6 H -0.000062 0.000021 -0.000005 -0.007129 -0.000498 0.000076 7 C -0.000132 -0.000293 -0.001906 -0.011081 0.002772 0.000326 8 H -0.000525 0.000440 0.001500 0.010321 -0.004115 -0.000926 9 C 0.000009 0.000829 -0.000398 0.005121 -0.003978 -0.000459 10 H 0.002499 -0.003288 -0.005630 -0.007556 0.006468 0.001581 11 H -0.001837 0.002685 0.003028 0.010404 -0.013966 -0.000596 12 C 0.000573 -0.001330 -0.000723 -0.005927 0.008723 -0.000022 13 H 0.001761 -0.001408 -0.001651 -0.001081 0.002715 0.000000 14 H -0.001408 0.001025 0.000955 0.000544 -0.001244 -0.000015 15 H -0.001651 0.000955 0.003002 0.000747 -0.000830 -0.000026 16 O -0.001081 0.000544 0.000747 0.480280 -0.173832 -0.000078 17 O 0.002715 -0.001244 -0.000830 -0.173832 0.875054 0.000076 18 H 0.000000 -0.000015 -0.000026 -0.000078 0.000076 0.000032 19 O -0.000016 0.000017 0.000156 0.000717 -0.000338 0.000338 20 O -0.000032 0.000008 0.000102 0.000007 -0.000051 -0.000159 19 20 1 C -0.000909 -0.000002 2 H 0.000302 -0.000013 3 H -0.000492 -0.000033 4 H -0.000040 -0.000006 5 C 0.000469 -0.000041 6 H -0.001070 -0.000077 7 C -0.005066 -0.000154 8 H 0.004843 -0.000373 9 C -0.000342 0.000721 10 H 0.000202 -0.001050 11 H 0.000558 0.000775 12 C 0.000073 -0.000081 13 H -0.000016 -0.000032 14 H 0.000017 0.000008 15 H 0.000156 0.000102 16 O 0.000717 0.000007 17 O -0.000338 -0.000051 18 H 0.000338 -0.000159 19 O 0.002282 -0.000275 20 O -0.000275 0.002202 Mulliken charges and spin densities: 1 2 1 C -1.138682 0.005210 2 H 0.304598 0.000707 3 H 0.232137 0.003059 4 H 0.236026 -0.001056 5 C 0.516035 -0.023172 6 H 0.411778 0.003610 7 C 0.609846 0.007830 8 H 0.396776 0.002241 9 C -0.521850 0.006056 10 H 0.261611 0.001132 11 H 0.176957 -0.007207 12 C -0.992559 0.003889 13 H 0.351593 0.000863 14 H 0.232223 -0.000457 15 H 0.229440 -0.000287 16 O -0.233659 0.287922 17 O -0.379411 0.706766 18 H 0.174185 0.000016 19 O -0.550087 0.001410 20 O -0.316955 0.001469 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.365921 0.007920 5 C 0.927813 -0.019563 7 C 1.006622 0.010071 9 C -0.083282 -0.000019 12 C -0.179304 0.004008 16 O -0.233659 0.287922 17 O -0.379411 0.706766 19 O -0.550087 0.001410 20 O -0.142771 0.001485 APT charges: 1 1 C -0.007811 2 H 0.034424 3 H -0.001621 4 H 0.009014 5 C 0.381873 6 H -0.006294 7 C 0.410835 8 H -0.035932 9 C 0.017814 10 H -0.025468 11 H -0.010697 12 C 0.060088 13 H 0.007807 14 H -0.017353 15 H -0.016491 16 O -0.312380 17 O -0.097803 18 H 0.250850 19 O -0.335196 20 O -0.305660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034006 5 C 0.375579 7 C 0.374903 9 C -0.018351 12 C 0.034051 16 O -0.312380 17 O -0.097803 19 O -0.335196 20 O -0.054810 Electronic spatial extent (au): = 1368.0245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7661 Y= 0.0373 Z= -0.1602 Tot= 1.7737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5037 YY= -52.1350 ZZ= -54.1734 XY= -6.0444 XZ= 3.9846 YZ= -0.7634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2330 YY= 3.1357 ZZ= 1.0973 XY= -6.0444 XZ= 3.9846 YZ= -0.7634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.3390 YYY= -6.2281 ZZZ= -2.8377 XYY= 3.3871 XXY= 4.3966 XXZ= -11.8592 XZZ= -4.2435 YZZ= -1.9566 YYZ= -1.8310 XYZ= 2.9926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.5109 YYYY= -688.3148 ZZZZ= -162.9559 XXXY= -36.6101 XXXZ= 54.2825 YYYX= 1.5618 YYYZ= -5.0293 ZZZX= 0.7126 ZZZY= -2.0713 XXYY= -255.5065 XXZZ= -159.8167 YYZZ= -146.4847 XXYZ= -1.6628 YYXZ= -1.5879 ZZXY= -0.2129 N-N= 5.054573142604D+02 E-N=-2.177740316548D+03 KE= 4.950155676362D+02 Exact polarizability: 91.326 2.495 85.660 -2.528 -2.299 72.511 Approx polarizability: 93.008 2.613 83.544 -4.242 -2.867 85.732 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00488 5.48835 1.95838 1.83072 2 H(1) 0.00029 1.27880 0.45631 0.42656 3 H(1) -0.00016 -0.70479 -0.25149 -0.23509 4 H(1) -0.00011 -0.47389 -0.16910 -0.15807 5 C(13) -0.01074 -12.07610 -4.30905 -4.02815 6 H(1) 0.00083 3.69710 1.31922 1.23322 7 C(13) 0.01346 15.12687 5.39764 5.04578 8 H(1) -0.00025 -1.11712 -0.39862 -0.37263 9 C(13) 0.00002 0.02201 0.00785 0.00734 10 H(1) 0.00022 0.96162 0.34313 0.32076 11 H(1) 0.00053 2.34890 0.83814 0.78351 12 C(13) -0.00064 -0.72440 -0.25848 -0.24163 13 H(1) 0.00006 0.24928 0.08895 0.08315 14 H(1) 0.00013 0.56787 0.20263 0.18942 15 H(1) -0.00002 -0.10746 -0.03835 -0.03585 16 O(17) 0.04218 -25.57178 -9.12465 -8.52983 17 O(17) 0.03979 -24.11834 -8.60602 -8.04501 18 H(1) 0.00002 0.09701 0.03462 0.03236 19 O(17) 0.00397 -2.40721 -0.85895 -0.80296 20 O(17) 0.00091 -0.55155 -0.19681 -0.18398 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003516 0.008956 -0.005440 2 Atom 0.000852 0.001598 -0.002450 3 Atom -0.003951 0.008663 -0.004712 4 Atom -0.001816 0.001279 0.000537 5 Atom 0.011898 -0.000431 -0.011467 6 Atom 0.005671 -0.000931 -0.004740 7 Atom 0.018516 -0.005773 -0.012743 8 Atom 0.005111 -0.004459 -0.000652 9 Atom 0.007464 -0.003790 -0.003674 10 Atom 0.003266 -0.001165 -0.002101 11 Atom 0.008549 -0.003861 -0.004687 12 Atom 0.000271 0.002192 -0.002463 13 Atom -0.004674 0.005591 -0.000917 14 Atom -0.000321 0.002382 -0.002061 15 Atom 0.000598 0.000031 -0.000629 16 Atom -0.103518 0.898275 -0.794757 17 Atom -0.160976 1.581158 -1.420182 18 Atom 0.001762 -0.001026 -0.000736 19 Atom 0.002061 -0.004960 0.002899 20 Atom 0.009579 -0.004818 -0.004761 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009360 -0.003921 -0.007709 2 Atom 0.003696 -0.000400 -0.000760 3 Atom 0.002644 -0.000665 -0.002039 4 Atom 0.003881 -0.003509 -0.005102 5 Atom 0.009129 0.002996 -0.000989 6 Atom 0.012221 0.008841 0.006118 7 Atom -0.011882 -0.006795 0.002761 8 Atom 0.000161 -0.005072 0.000093 9 Atom -0.006095 -0.002171 0.000735 10 Atom -0.002317 0.000431 -0.000263 11 Atom -0.007293 0.004519 -0.003358 12 Atom -0.004781 -0.002915 0.002562 13 Atom -0.005972 -0.005172 0.007936 14 Atom -0.003111 -0.000864 0.001110 15 Atom -0.002445 -0.002149 0.001819 16 Atom -1.069696 -0.179882 0.329877 17 Atom -2.043707 -0.327318 0.533929 18 Atom -0.000025 0.000268 -0.000230 19 Atom 0.003627 0.005202 0.002042 20 Atom 0.000886 -0.000734 -0.000718 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -1.185 -0.423 -0.395 -0.2857 0.5037 0.8152 1 C(13) Bbb -0.0084 -1.131 -0.404 -0.377 0.8519 -0.2560 0.4568 Bcc 0.0173 2.316 0.827 0.773 0.4388 0.8250 -0.3560 Baa -0.0027 -1.456 -0.520 -0.486 -0.4368 0.5039 0.7452 2 H(1) Bbb -0.0023 -1.229 -0.438 -0.410 0.6066 -0.4466 0.6576 Bcc 0.0050 2.685 0.958 0.896 0.6642 0.7393 -0.1106 Baa -0.0051 -2.735 -0.976 -0.912 0.3786 0.0640 0.9234 3 H(1) Bbb -0.0044 -2.341 -0.835 -0.781 0.9042 -0.2386 -0.3542 Bcc 0.0095 5.076 1.811 1.693 0.1976 0.9690 -0.1481 Baa -0.0045 -2.375 -0.847 -0.792 0.8640 -0.4927 0.1038 4 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 0.2309 0.5710 0.7878 Bcc 0.0086 4.610 1.645 1.538 0.4474 0.6567 -0.6071 Baa -0.0124 -1.659 -0.592 -0.553 -0.2062 0.2365 0.9495 5 C(13) Bbb -0.0046 -0.611 -0.218 -0.204 -0.4193 0.8554 -0.3041 Bcc 0.0169 2.270 0.810 0.757 0.8841 0.4608 0.0773 Baa -0.0105 -5.604 -2.000 -1.869 0.6807 -0.6271 -0.3786 6 H(1) Bbb -0.0092 -4.929 -1.759 -1.644 -0.0433 -0.5504 0.8338 Bcc 0.0197 10.533 3.758 3.513 0.7312 0.5512 0.4018 Baa -0.0142 -1.902 -0.679 -0.635 0.1786 -0.0700 0.9814 7 C(13) Bbb -0.0106 -1.425 -0.508 -0.475 0.3771 0.9262 -0.0026 Bcc 0.0248 3.327 1.187 1.110 0.9088 -0.3706 -0.1918 Baa -0.0045 -2.395 -0.855 -0.799 -0.0964 0.9838 -0.1513 8 H(1) Bbb -0.0036 -1.907 -0.680 -0.636 0.4936 0.1792 0.8510 Bcc 0.0081 4.302 1.535 1.435 0.8643 0.0074 -0.5029 Baa -0.0065 -0.869 -0.310 -0.290 0.4097 0.9088 0.0792 9 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.1134 -0.1369 0.9841 Bcc 0.0105 1.409 0.503 0.470 0.9051 -0.3942 -0.1591 Baa -0.0022 -1.185 -0.423 -0.395 0.2443 0.7028 0.6681 10 H(1) Bbb -0.0021 -1.107 -0.395 -0.369 -0.3171 -0.5932 0.7400 Bcc 0.0043 2.292 0.818 0.764 0.9164 -0.3926 0.0780 Baa -0.0080 -4.259 -1.520 -1.421 0.2119 0.8148 0.5397 11 H(1) Bbb -0.0056 -2.990 -1.067 -0.997 -0.4605 -0.4038 0.7905 Bcc 0.0136 7.249 2.587 2.418 0.8620 -0.4160 0.2896 Baa -0.0044 -0.589 -0.210 -0.197 0.6508 0.1861 0.7360 12 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 0.4557 0.6796 -0.5749 Bcc 0.0076 1.016 0.363 0.339 -0.6072 0.7096 0.3575 Baa -0.0083 -4.440 -1.584 -1.481 0.8504 0.0674 0.5218 13 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 -0.3589 -0.6508 0.6691 Bcc 0.0142 7.567 2.700 2.524 -0.3847 0.7563 0.5292 Baa -0.0025 -1.317 -0.470 -0.439 0.6805 0.2817 0.6765 14 H(1) Bbb -0.0022 -1.198 -0.427 -0.400 -0.4956 -0.5031 0.7080 Bcc 0.0047 2.515 0.897 0.839 -0.5397 0.8170 0.2027 Baa -0.0023 -1.202 -0.429 -0.401 0.6504 0.0960 0.7535 15 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.3864 0.8122 -0.4370 Bcc 0.0044 2.328 0.831 0.777 0.6540 -0.5754 -0.4912 Baa -0.8607 62.276 22.222 20.773 -0.1829 -0.2875 0.9402 16 O(17) Bbb -0.7757 56.129 20.028 18.723 0.8287 0.4695 0.3048 Bcc 1.6364 -118.406 -42.250 -39.496 -0.5290 0.8348 0.1524 Baa -1.5311 110.789 39.532 36.955 -0.5590 -0.4827 0.6741 17 O(17) Bbb -1.4888 107.730 38.441 35.935 0.6246 0.2896 0.7253 Bcc 3.0199 -218.520 -77.973 -72.890 -0.5454 0.8265 0.1396 Baa -0.0012 -0.618 -0.220 -0.206 -0.0382 0.8666 0.4975 18 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 -0.1014 -0.4986 0.8609 Bcc 0.0018 0.956 0.341 0.319 0.9941 -0.0175 0.1069 Baa -0.0065 0.470 0.168 0.157 -0.4022 0.9153 0.0238 19 O(17) Bbb -0.0023 0.170 0.061 0.057 -0.6201 -0.2914 0.7284 Bcc 0.0088 -0.640 -0.228 -0.214 0.6736 0.2782 0.6847 Baa -0.0055 0.399 0.142 0.133 -0.0092 0.7261 0.6875 20 O(17) Bbb -0.0042 0.301 0.108 0.101 0.0828 -0.6846 0.7242 Bcc 0.0097 -0.700 -0.250 -0.234 0.9965 0.0636 -0.0538 --------------------------------------------------------------------------------- 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 --- -4.5559 -0.0011 0.0005 0.0008 1.2795 10.0159 Low frequencies --- 41.2442 86.9601 106.4337 Diagonal vibrational polarizability: 29.4541195 48.7734954 58.4199190 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 -- 41.1566 86.9547 106.4136 Red. masses -- 4.4637 5.1478 4.7266 Frc consts -- 0.0045 0.0229 0.0315 IR Inten -- 2.8151 0.9254 6.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.26 -0.06 -0.04 0.05 -0.09 0.08 0.01 2 1 -0.01 0.09 0.45 -0.09 0.00 0.07 -0.10 0.11 -0.01 3 1 -0.02 0.01 0.25 -0.10 -0.09 0.06 -0.11 0.05 0.02 4 1 0.17 0.24 0.23 -0.04 -0.01 0.05 -0.10 0.08 0.01 5 6 -0.01 -0.02 0.08 -0.01 -0.06 0.02 -0.04 0.08 0.01 6 1 -0.09 -0.16 0.09 -0.02 -0.09 0.02 0.00 0.08 0.01 7 6 -0.02 -0.01 0.03 0.01 -0.02 0.00 -0.05 0.07 -0.04 8 1 -0.12 -0.06 0.01 -0.01 -0.02 0.00 -0.14 0.00 -0.06 9 6 0.02 0.02 0.12 0.01 -0.02 0.01 -0.05 0.09 0.04 10 1 0.03 0.06 0.14 -0.03 0.03 0.24 -0.08 0.15 0.23 11 1 0.03 0.07 0.13 -0.20 -0.04 -0.11 -0.21 0.10 -0.06 12 6 0.04 -0.07 0.19 0.26 -0.04 -0.12 0.17 0.03 -0.03 13 1 0.03 -0.12 0.18 0.33 -0.01 -0.38 0.26 0.07 -0.32 14 1 0.07 -0.04 0.27 0.13 -0.03 -0.10 0.01 0.06 0.05 15 1 0.03 -0.12 0.19 0.50 -0.07 0.04 0.42 -0.07 0.13 16 8 0.02 0.03 -0.11 0.04 -0.13 0.01 -0.04 0.07 0.04 17 8 -0.10 -0.04 -0.23 -0.26 0.33 0.10 0.11 -0.13 0.02 18 1 0.05 0.03 -0.18 0.02 0.01 -0.01 -0.13 -0.03 0.33 19 8 0.04 0.03 -0.10 0.02 0.00 -0.03 0.00 0.10 -0.17 20 8 -0.01 -0.02 -0.18 0.01 -0.04 -0.03 -0.02 -0.33 0.09 4 5 6 A A A Frequencies -- 120.9089 189.0146 203.2392 Red. masses -- 2.8242 1.8912 1.6094 Frc consts -- 0.0243 0.0398 0.0392 IR Inten -- 1.3923 2.7134 1.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.07 0.08 0.01 0.00 -0.04 -0.01 -0.06 2 1 0.15 -0.08 -0.12 0.19 -0.12 -0.10 -0.16 0.14 0.11 3 1 0.15 0.09 -0.12 0.20 0.14 0.09 -0.19 -0.12 -0.29 4 1 0.08 -0.10 -0.06 -0.06 0.02 0.01 0.24 -0.09 -0.05 5 6 -0.01 0.04 0.03 -0.01 0.01 0.00 -0.02 0.03 0.03 6 1 -0.03 0.12 0.02 0.02 0.01 0.00 -0.08 0.09 0.02 7 6 -0.04 -0.03 0.10 -0.05 -0.03 -0.03 0.00 0.04 0.09 8 1 -0.02 -0.04 0.11 -0.06 -0.01 -0.03 -0.01 0.04 0.08 9 6 -0.11 -0.03 0.09 0.05 -0.04 -0.04 -0.01 0.03 0.04 10 1 -0.16 -0.01 0.31 0.10 0.06 -0.08 -0.01 0.03 0.02 11 1 -0.30 -0.05 -0.03 0.10 -0.09 -0.01 -0.01 -0.03 0.04 12 6 0.12 -0.01 -0.06 0.11 -0.11 0.00 0.02 0.08 -0.02 13 1 0.23 0.08 -0.38 -0.05 -0.43 0.30 -0.13 -0.16 0.29 14 1 -0.09 0.00 -0.04 0.56 -0.16 -0.11 0.42 -0.01 -0.26 15 1 0.41 -0.09 0.13 -0.13 0.19 -0.16 -0.21 0.47 -0.17 16 8 -0.04 0.10 0.03 -0.08 0.11 0.02 0.03 -0.04 -0.01 17 8 0.05 -0.07 -0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.02 18 1 0.04 -0.09 -0.31 0.00 0.17 0.11 0.05 -0.03 -0.08 19 8 -0.01 -0.08 0.10 -0.07 0.00 -0.02 0.05 -0.01 0.05 20 8 -0.07 0.08 -0.15 -0.05 0.00 0.03 -0.03 -0.09 -0.07 7 8 9 A A A Frequencies -- 211.7468 233.5914 262.4574 Red. masses -- 1.2348 1.2592 2.3568 Frc consts -- 0.0326 0.0405 0.0957 IR Inten -- 0.0318 90.6239 34.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 -0.05 0.05 0.01 0.11 -0.11 -0.03 2 1 -0.20 0.23 0.49 -0.06 0.07 0.01 0.13 -0.16 0.01 3 1 -0.25 -0.21 -0.36 -0.06 0.01 0.07 0.13 -0.02 -0.17 4 1 0.61 0.07 -0.02 -0.08 0.09 0.01 0.20 -0.21 -0.02 5 6 0.00 -0.01 -0.03 0.00 0.02 -0.03 -0.02 -0.05 0.06 6 1 0.02 0.00 -0.03 0.02 0.01 -0.02 -0.03 -0.02 0.05 7 6 -0.01 -0.03 -0.03 0.00 0.02 -0.04 0.00 -0.02 0.03 8 1 -0.01 -0.03 -0.03 0.03 0.02 -0.03 -0.09 -0.06 0.02 9 6 0.00 -0.03 -0.02 -0.04 0.02 -0.01 0.10 -0.01 0.04 10 1 0.00 -0.01 -0.02 -0.06 0.01 0.06 0.12 -0.05 -0.07 11 1 0.00 -0.02 -0.02 -0.07 0.05 -0.03 0.17 -0.07 0.08 12 6 0.00 -0.05 -0.01 0.02 -0.06 0.02 0.01 0.11 -0.02 13 1 0.02 -0.02 -0.06 -0.02 -0.19 0.08 0.04 0.26 0.00 14 1 -0.05 -0.03 0.04 0.18 -0.05 0.04 -0.11 0.08 -0.12 15 1 0.04 -0.11 0.02 -0.02 0.00 -0.01 0.01 0.14 -0.02 16 8 -0.02 0.02 0.01 0.02 -0.01 -0.01 -0.09 0.04 0.04 17 8 0.04 0.02 0.05 0.03 0.01 0.01 -0.11 -0.04 -0.02 18 1 -0.03 0.04 0.04 -0.34 -0.81 -0.28 -0.35 -0.62 -0.14 19 8 -0.04 0.00 -0.02 0.01 -0.03 0.01 0.01 0.10 -0.10 20 8 -0.01 0.03 0.02 0.02 0.04 0.03 0.03 0.01 0.04 10 11 12 A A A Frequencies -- 296.0889 333.4812 394.1845 Red. masses -- 2.7697 3.7419 3.2944 Frc consts -- 0.1431 0.2452 0.3016 IR Inten -- 1.3305 1.0163 1.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.06 0.15 0.04 0.02 -0.09 0.03 0.05 2 1 -0.22 0.16 -0.06 0.28 -0.19 0.09 -0.12 0.06 0.09 3 1 -0.23 -0.10 -0.15 0.30 0.23 0.04 -0.12 -0.12 0.30 4 1 -0.06 -0.09 -0.05 0.16 0.13 0.01 -0.20 0.30 0.01 5 6 -0.02 0.04 0.03 -0.06 0.01 -0.04 0.00 -0.10 -0.17 6 1 -0.01 0.08 0.02 -0.15 0.00 -0.04 0.00 -0.14 -0.17 7 6 0.02 0.05 0.01 -0.06 0.08 0.01 0.04 -0.13 0.00 8 1 0.06 0.16 0.02 -0.01 0.15 0.02 0.16 -0.27 0.02 9 6 0.18 0.01 -0.10 0.12 0.06 -0.06 0.11 -0.08 0.15 10 1 0.26 0.07 -0.33 0.19 0.13 -0.27 0.12 -0.09 0.09 11 1 0.39 -0.06 0.03 0.30 -0.01 0.05 0.12 -0.07 0.16 12 6 0.04 -0.05 0.04 0.02 0.04 0.03 0.04 0.15 0.02 13 1 0.11 0.10 -0.06 0.07 0.15 -0.04 0.07 0.33 0.08 14 1 -0.19 0.03 0.26 -0.14 0.09 0.16 -0.06 0.05 -0.26 15 1 0.10 -0.37 0.08 0.06 -0.16 0.06 0.03 0.34 0.01 16 8 -0.08 0.13 0.03 0.08 -0.17 -0.07 -0.11 0.07 -0.10 17 8 -0.07 0.00 -0.04 0.08 0.04 0.06 0.11 0.07 0.04 18 1 0.08 -0.10 -0.10 -0.21 -0.22 -0.14 -0.02 -0.06 -0.05 19 8 0.06 -0.08 0.13 -0.11 0.03 0.09 -0.03 -0.06 0.02 20 8 0.00 -0.07 -0.04 -0.23 -0.09 -0.05 -0.04 -0.01 -0.02 13 14 15 A A A Frequencies -- 407.4649 493.1378 544.1063 Red. masses -- 4.1113 3.5599 5.0540 Frc consts -- 0.4022 0.5101 0.8816 IR Inten -- 4.7667 4.4946 8.9354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.01 0.00 0.19 -0.05 0.01 0.19 -0.08 2 1 -0.20 0.21 -0.24 0.08 0.01 0.03 0.00 0.20 -0.06 3 1 -0.22 -0.19 -0.03 0.10 0.32 -0.01 0.01 0.19 -0.09 4 1 -0.24 -0.26 0.03 0.01 0.28 -0.06 0.03 0.18 -0.08 5 6 0.09 0.05 0.15 -0.15 0.13 -0.02 0.04 0.14 0.03 6 1 0.05 0.10 0.14 -0.36 0.23 -0.05 0.18 0.22 0.03 7 6 -0.06 -0.07 0.12 -0.07 -0.01 0.18 -0.12 -0.09 -0.11 8 1 -0.20 -0.12 0.09 -0.16 -0.08 0.16 -0.28 -0.16 -0.15 9 6 0.04 -0.17 0.04 0.03 -0.16 0.04 0.06 0.01 0.06 10 1 0.09 -0.16 -0.14 0.10 -0.11 -0.21 0.16 0.17 -0.14 11 1 0.15 -0.33 0.09 0.18 -0.39 0.13 0.24 0.01 0.17 12 6 -0.03 -0.07 -0.06 -0.03 -0.10 -0.06 0.06 0.13 0.06 13 1 0.01 0.06 -0.07 0.00 -0.01 -0.09 0.10 0.26 0.04 14 1 -0.15 -0.10 -0.13 -0.12 -0.12 -0.11 -0.03 0.06 -0.12 15 1 0.00 -0.07 -0.04 0.00 -0.10 -0.04 0.10 0.26 0.09 16 8 0.22 0.09 0.00 -0.07 -0.10 -0.07 0.13 -0.07 0.12 17 8 0.11 0.10 -0.09 0.01 0.00 0.05 -0.12 -0.08 -0.03 18 1 -0.23 -0.10 0.00 0.06 -0.02 0.03 0.01 0.06 0.07 19 8 -0.10 0.09 -0.08 0.10 0.06 -0.04 -0.12 -0.29 -0.10 20 8 -0.12 0.02 0.02 0.14 0.01 0.00 0.04 0.06 0.05 16 17 18 A A A Frequencies -- 577.7538 774.1431 872.8287 Red. masses -- 3.9573 1.2876 2.1166 Frc consts -- 0.7783 0.4546 0.9501 IR Inten -- 7.2398 7.7637 7.4785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.17 0.07 -0.01 0.03 0.00 0.07 0.10 0.03 2 1 0.03 -0.23 -0.02 0.02 0.00 -0.05 -0.04 0.48 -0.44 3 1 0.01 -0.02 -0.14 0.01 0.12 -0.12 -0.12 -0.03 -0.23 4 1 0.03 -0.43 0.11 0.03 -0.10 0.02 -0.10 -0.44 0.12 5 6 -0.16 -0.02 0.13 -0.05 0.03 0.05 0.12 0.05 0.11 6 1 -0.36 -0.13 0.13 -0.11 -0.02 0.05 -0.04 -0.29 0.14 7 6 -0.16 0.03 0.00 0.03 0.01 -0.03 0.07 0.00 -0.03 8 1 -0.40 0.11 -0.05 -0.04 0.11 -0.04 0.04 0.01 -0.04 9 6 -0.03 0.10 -0.03 0.10 -0.05 -0.02 -0.01 -0.01 0.02 10 1 0.05 0.23 -0.19 -0.04 -0.05 0.56 -0.01 -0.09 -0.09 11 1 0.13 0.03 0.06 -0.37 0.07 -0.30 0.09 0.09 0.08 12 6 0.03 0.06 0.03 0.03 -0.01 0.00 -0.02 -0.01 0.01 13 1 0.03 0.00 -0.04 0.01 0.27 0.34 0.00 -0.07 -0.13 14 1 0.06 0.08 0.09 -0.19 -0.01 -0.01 0.05 -0.04 -0.07 15 1 0.09 0.04 0.07 -0.28 -0.12 -0.20 0.11 0.10 0.09 16 8 -0.02 0.02 -0.14 -0.01 -0.01 -0.02 -0.13 -0.07 -0.10 17 8 0.17 0.11 0.01 0.02 0.01 0.00 0.00 -0.01 0.04 18 1 0.08 0.04 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 19 8 0.00 -0.15 -0.05 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 20 8 0.13 0.03 0.03 -0.01 0.00 0.00 -0.04 0.01 0.01 19 20 21 A A A Frequencies -- 893.3257 953.6201 992.6792 Red. masses -- 1.7546 1.9405 3.1149 Frc consts -- 0.8250 1.0397 1.8085 IR Inten -- 2.1551 10.7535 28.9116 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 -0.07 0.06 -0.01 0.00 -0.12 -0.01 2 1 -0.09 0.25 -0.05 0.07 -0.19 0.04 -0.04 -0.16 0.26 3 1 -0.07 -0.31 0.24 0.07 0.35 -0.22 0.04 -0.21 0.32 4 1 -0.14 0.17 -0.04 0.12 -0.05 0.00 -0.02 0.27 -0.06 5 6 0.10 -0.01 -0.02 -0.10 -0.03 0.03 0.05 0.10 0.01 6 1 -0.02 0.13 -0.05 -0.12 -0.08 0.04 -0.16 0.49 -0.06 7 6 -0.05 -0.05 0.15 0.17 -0.07 0.06 0.12 0.12 0.07 8 1 -0.16 -0.11 0.12 0.19 -0.13 0.06 -0.15 0.19 0.01 9 6 -0.01 0.05 -0.09 -0.01 -0.01 -0.05 0.05 0.04 0.05 10 1 -0.03 0.09 0.02 -0.11 -0.38 -0.10 0.01 -0.07 0.10 11 1 -0.16 -0.23 -0.19 -0.02 -0.01 -0.06 0.07 0.24 0.07 12 6 0.05 0.08 -0.01 -0.01 0.10 0.01 -0.05 -0.08 -0.03 13 1 -0.04 -0.05 0.20 -0.07 -0.30 -0.12 -0.01 -0.04 -0.15 14 1 0.09 0.25 0.44 0.29 0.23 0.37 -0.05 -0.15 -0.22 15 1 -0.17 -0.31 -0.15 0.12 -0.12 0.09 0.04 0.08 0.02 16 8 -0.04 -0.02 -0.03 0.03 0.02 0.02 -0.05 -0.01 -0.03 17 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 18 1 -0.02 0.00 0.02 -0.04 0.03 0.01 -0.05 0.08 0.03 19 8 -0.01 -0.02 -0.04 0.00 -0.05 -0.07 0.10 -0.14 -0.13 20 8 0.00 0.01 0.01 -0.06 0.02 0.02 -0.16 0.06 0.08 22 23 24 A A A Frequencies -- 1037.7934 1056.6555 1074.9782 Red. masses -- 2.0886 3.3243 2.5909 Frc consts -- 1.3254 2.1868 1.7640 IR Inten -- 3.3722 0.4204 18.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 0.01 0.06 -0.01 -0.08 -0.10 0.10 2 1 0.07 -0.14 -0.05 0.00 0.11 -0.12 0.09 -0.40 0.14 3 1 0.02 0.25 -0.23 -0.02 0.07 -0.11 0.07 0.18 -0.08 4 1 0.11 -0.22 0.06 -0.02 -0.05 0.01 0.17 -0.31 0.13 5 6 0.02 -0.02 -0.04 -0.03 -0.09 -0.01 0.11 0.22 -0.05 6 1 0.20 -0.27 0.00 -0.06 -0.22 0.01 0.24 0.25 -0.05 7 6 -0.08 -0.02 -0.02 0.06 -0.01 0.10 0.07 0.05 -0.01 8 1 0.12 -0.30 0.02 0.09 -0.24 0.11 0.33 -0.19 0.03 9 6 -0.06 0.04 0.04 0.11 0.24 0.16 -0.03 -0.02 0.05 10 1 0.10 0.41 -0.11 0.13 0.33 0.19 0.03 0.05 -0.11 11 1 0.02 -0.30 0.07 0.13 0.30 0.18 0.02 -0.31 0.07 12 6 0.05 -0.02 -0.04 -0.08 -0.11 -0.20 0.03 0.02 -0.03 13 1 0.02 0.15 0.22 -0.14 -0.24 -0.14 -0.01 0.00 0.13 14 1 -0.16 0.01 0.04 -0.06 -0.05 -0.02 -0.02 0.08 0.15 15 1 -0.21 -0.16 -0.20 -0.19 -0.33 -0.28 -0.11 -0.18 -0.12 16 8 0.01 0.00 0.01 0.02 0.02 0.02 -0.06 -0.04 -0.03 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.03 -0.06 -0.06 -0.03 0.03 -0.07 -0.02 0.04 19 8 0.18 -0.02 -0.03 -0.12 -0.04 -0.02 -0.13 0.00 0.00 20 8 -0.12 0.04 0.06 0.06 -0.02 -0.03 0.07 -0.02 -0.04 25 26 27 A A A Frequencies -- 1129.0974 1146.6723 1162.9899 Red. masses -- 2.4324 2.4820 2.1415 Frc consts -- 1.8271 1.9228 1.7065 IR Inten -- 6.1728 8.6431 6.2909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.11 -0.02 0.08 -0.06 0.04 -0.09 2 1 0.01 0.04 -0.06 -0.03 0.33 -0.24 0.02 -0.17 0.12 3 1 0.00 0.07 -0.07 -0.16 -0.35 -0.01 0.11 0.24 -0.02 4 1 0.01 0.00 -0.01 -0.21 -0.31 0.13 0.15 0.30 -0.14 5 6 0.00 -0.10 -0.03 -0.14 0.00 -0.15 0.13 -0.13 0.06 6 1 -0.12 -0.20 -0.02 -0.14 -0.10 -0.14 0.24 -0.34 0.10 7 6 0.13 0.10 0.15 0.01 0.19 -0.04 -0.02 0.18 -0.01 8 1 0.23 0.14 0.16 0.09 0.13 -0.03 -0.36 0.35 -0.07 9 6 -0.12 0.01 -0.11 0.00 -0.08 0.09 0.00 -0.07 0.10 10 1 -0.01 0.26 -0.23 -0.02 -0.24 -0.02 0.00 -0.14 0.01 11 1 0.05 -0.17 -0.01 -0.03 -0.39 0.07 -0.02 -0.33 0.08 12 6 0.08 -0.06 0.10 0.01 0.04 -0.03 0.00 0.03 -0.03 13 1 0.17 0.42 0.20 -0.05 -0.13 0.03 -0.06 -0.13 0.02 14 1 -0.27 -0.20 -0.30 0.06 0.11 0.17 0.05 0.09 0.14 15 1 -0.08 0.27 0.00 -0.02 -0.17 -0.04 -0.02 -0.15 -0.04 16 8 0.02 0.03 0.01 0.07 0.04 0.04 -0.04 -0.01 -0.01 17 8 -0.01 -0.01 0.01 -0.03 -0.03 0.02 0.02 0.02 -0.01 18 1 -0.14 0.02 0.08 -0.04 0.04 0.04 -0.05 0.02 0.04 19 8 -0.08 -0.05 -0.07 0.01 -0.05 -0.03 -0.03 -0.03 0.00 20 8 0.03 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1201.2937 1272.7996 1289.1985 Red. masses -- 2.1954 3.9476 1.6257 Frc consts -- 1.8667 3.7679 1.5919 IR Inten -- 0.1962 6.7607 3.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.09 0.05 -0.01 -0.02 0.01 -0.02 -0.06 2 1 -0.11 0.16 0.13 -0.05 0.15 0.00 -0.05 -0.01 0.13 3 1 0.03 -0.19 0.24 0.00 -0.11 0.07 0.04 -0.07 0.14 4 1 -0.13 0.36 -0.14 -0.08 0.06 -0.02 -0.03 0.13 -0.07 5 6 -0.09 0.02 0.17 -0.06 0.02 0.02 -0.03 0.04 0.07 6 1 -0.24 0.07 0.15 0.29 -0.16 0.08 0.16 -0.26 0.13 7 6 0.11 -0.03 -0.14 -0.04 0.05 0.03 -0.03 0.03 -0.01 8 1 0.28 -0.10 -0.10 0.56 -0.15 0.14 0.45 -0.22 0.08 9 6 -0.11 0.00 0.08 0.06 0.01 -0.03 0.06 0.01 -0.02 10 1 0.00 0.08 -0.27 0.06 0.15 0.14 0.11 0.31 0.17 11 1 0.14 -0.15 0.22 -0.15 -0.28 -0.17 -0.19 -0.41 -0.19 12 6 0.08 0.00 -0.05 -0.06 0.00 0.04 -0.08 0.01 0.03 13 1 0.02 0.09 0.25 -0.02 -0.07 -0.19 -0.03 -0.09 -0.22 14 1 -0.14 0.06 0.11 0.07 -0.05 -0.09 0.14 -0.04 -0.08 15 1 -0.19 -0.18 -0.22 0.10 0.09 0.13 0.13 0.08 0.17 16 8 -0.01 -0.01 -0.01 -0.15 -0.15 0.22 0.05 0.04 -0.09 17 8 0.02 0.01 -0.01 0.14 0.13 -0.22 -0.04 -0.04 0.08 18 1 0.04 -0.01 -0.03 -0.07 0.02 0.04 -0.02 0.00 0.01 19 8 -0.01 0.02 0.02 0.00 -0.03 -0.03 0.00 -0.01 -0.02 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1334.9085 1342.7780 1349.5326 Red. masses -- 1.2196 1.2253 1.2867 Frc consts -- 1.2805 1.3017 1.3807 IR Inten -- 15.1692 2.2415 4.2676 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.01 0.02 0.01 0.02 0.04 2 1 -0.02 0.02 0.06 0.01 0.03 -0.07 -0.01 0.13 -0.14 3 1 -0.01 -0.05 0.03 -0.01 0.06 -0.08 -0.01 0.10 -0.18 4 1 -0.05 0.00 -0.01 0.01 -0.01 0.02 -0.04 0.02 0.04 5 6 -0.06 0.01 0.02 0.01 -0.05 0.01 -0.06 -0.10 0.04 6 1 0.65 -0.07 0.09 -0.03 0.32 -0.04 0.48 0.69 -0.03 7 6 -0.07 0.01 0.05 -0.02 -0.03 0.00 0.05 0.01 -0.02 8 1 0.32 0.13 0.13 0.38 0.54 0.09 -0.17 -0.11 -0.07 9 6 -0.01 0.01 0.00 -0.02 -0.10 0.02 0.01 0.05 0.01 10 1 -0.12 -0.41 -0.07 0.15 0.51 0.12 0.00 0.02 -0.03 11 1 0.11 0.35 0.09 0.07 0.20 0.08 -0.09 -0.33 -0.07 12 6 0.04 -0.01 -0.02 -0.02 0.03 -0.03 -0.01 -0.01 0.02 13 1 0.03 0.06 0.11 -0.07 -0.08 0.04 0.01 -0.01 -0.08 14 1 -0.08 0.01 0.04 0.08 0.10 0.13 -0.02 -0.05 -0.08 15 1 -0.08 -0.02 -0.09 0.08 -0.05 0.05 -0.02 0.03 0.01 16 8 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.04 17 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.15 0.05 0.10 -0.05 0.00 0.02 0.05 -0.01 -0.03 19 8 0.01 -0.02 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1392.3590 1411.1156 1418.0225 Red. masses -- 1.3271 1.2049 1.3034 Frc consts -- 1.5158 1.4136 1.5442 IR Inten -- 20.6097 15.6305 13.7308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.01 0.03 -0.01 0.01 0.08 -0.04 2 1 -0.02 0.02 0.09 0.05 -0.10 0.04 0.14 -0.29 0.28 3 1 -0.01 -0.07 0.02 -0.05 -0.06 0.04 -0.17 -0.27 0.13 4 1 -0.10 -0.01 -0.01 0.01 -0.09 0.01 -0.15 -0.34 0.04 5 6 -0.07 0.06 -0.02 0.02 -0.01 0.00 -0.02 0.02 -0.01 6 1 0.45 -0.27 0.06 -0.09 0.03 -0.02 0.13 -0.06 0.01 7 6 0.09 0.00 0.04 -0.04 -0.04 0.00 0.05 -0.09 -0.01 8 1 -0.38 0.02 -0.05 0.25 0.41 0.07 -0.19 0.39 -0.05 9 6 -0.03 -0.06 -0.03 0.02 0.07 0.03 0.00 0.05 0.03 10 1 0.07 0.34 0.12 -0.06 -0.27 -0.11 0.03 0.07 -0.05 11 1 0.13 0.14 0.08 -0.10 -0.22 -0.05 -0.08 -0.29 -0.04 12 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.02 -0.04 -0.02 13 1 -0.03 0.01 0.06 0.03 -0.02 -0.07 0.00 0.11 0.04 14 1 0.05 0.05 0.09 -0.07 -0.04 -0.05 0.04 0.02 0.12 15 1 0.08 0.01 0.04 -0.08 0.03 -0.05 0.08 0.15 0.05 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.47 -0.13 -0.29 0.62 -0.14 -0.36 -0.34 0.07 0.19 19 8 -0.03 0.02 -0.01 -0.03 0.01 -0.04 0.02 0.00 0.02 20 8 -0.01 -0.01 0.03 0.00 -0.01 0.04 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 1421.8190 1429.0981 1496.0674 Red. masses -- 1.3775 1.2876 1.0603 Frc consts -- 1.6407 1.5493 1.3983 IR Inten -- 10.0528 6.7947 3.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.05 0.00 0.04 -0.01 -0.01 0.01 0.01 2 1 0.17 -0.32 0.25 0.06 -0.09 0.04 0.13 -0.12 -0.22 3 1 -0.18 -0.28 0.19 -0.05 -0.07 0.07 -0.12 -0.15 0.00 4 1 -0.06 -0.39 0.04 0.02 -0.11 0.01 0.16 0.12 -0.02 5 6 0.02 -0.06 0.03 0.02 -0.05 0.02 0.00 0.01 0.01 6 1 -0.04 0.19 0.00 -0.10 0.17 -0.01 -0.01 0.00 0.01 7 6 -0.01 0.07 0.00 -0.03 0.07 -0.01 0.00 -0.01 -0.01 8 1 0.05 -0.34 0.00 0.13 -0.33 0.01 0.03 0.03 -0.01 9 6 -0.01 -0.06 -0.03 0.01 -0.01 -0.01 -0.02 0.02 -0.05 10 1 0.01 0.08 0.05 -0.03 -0.10 0.03 -0.17 -0.05 0.54 11 1 0.07 0.22 0.03 0.04 0.09 0.02 0.49 -0.24 0.27 12 6 0.03 0.06 0.04 -0.04 -0.08 -0.08 0.01 -0.01 0.01 13 1 -0.01 -0.23 -0.12 0.00 0.40 0.30 0.06 0.00 -0.22 14 1 -0.08 -0.06 -0.25 0.19 0.13 0.43 -0.02 0.05 0.13 15 1 -0.14 -0.25 -0.08 0.29 0.34 0.15 -0.18 0.16 -0.12 16 8 -0.01 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 0.08 -0.02 -0.05 0.17 -0.03 -0.09 -0.02 0.01 0.02 19 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1498.4758 1501.8351 1507.8281 Red. masses -- 1.0446 1.0557 1.0443 Frc consts -- 1.3820 1.4029 1.3989 IR Inten -- 9.2830 4.1207 6.2778 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.04 0.01 -0.02 0.00 0.00 0.00 2 1 -0.31 0.32 0.46 -0.06 0.17 -0.28 -0.02 0.03 0.00 3 1 0.33 0.36 0.13 0.17 0.00 0.61 0.03 0.02 0.05 4 1 -0.22 -0.37 0.04 0.63 -0.25 0.00 0.03 -0.04 0.00 5 6 0.02 -0.02 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 6 1 -0.06 0.07 -0.04 0.08 0.02 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.02 0.00 -0.04 0.04 -0.01 0.01 0.07 0.00 9 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.02 0.02 -0.01 10 1 -0.07 -0.03 0.21 0.02 0.03 -0.06 -0.08 -0.08 0.10 11 1 0.19 -0.09 0.10 -0.05 0.00 -0.03 0.14 -0.07 0.10 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 13 1 0.02 -0.02 -0.10 -0.02 -0.04 0.03 0.06 0.43 0.10 14 1 -0.03 0.03 0.07 -0.05 0.00 0.00 0.57 -0.12 -0.32 15 1 -0.08 0.09 -0.05 0.03 0.02 0.02 0.08 -0.53 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 -0.02 0.00 0.01 0.01 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 -- 1514.8454 3041.8806 3055.2637 Red. masses -- 1.0624 1.0839 1.0391 Frc consts -- 1.4364 5.9090 5.7148 IR Inten -- 7.4512 11.9749 25.3004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 3 1 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 4 1 -0.02 0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.02 0.01 0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.02 0.00 -0.08 0.00 0.00 0.00 8 1 0.02 0.01 0.01 -0.19 -0.02 0.96 -0.01 0.00 0.04 9 6 0.00 0.04 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.09 -0.08 0.20 -0.03 0.01 0.00 0.01 -0.01 0.00 11 1 0.17 -0.16 0.07 0.08 0.00 -0.12 0.04 0.00 -0.06 12 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 -0.03 -0.04 13 1 -0.22 -0.31 0.53 -0.03 0.01 -0.01 0.40 -0.11 0.09 14 1 -0.34 -0.06 -0.23 0.00 -0.02 0.01 0.01 0.49 -0.20 15 1 0.44 -0.11 0.27 0.02 0.00 -0.03 -0.41 -0.01 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 -- 3064.2684 3064.9797 3103.7726 Red. masses -- 1.0599 1.0371 1.1003 Frc consts -- 5.8638 5.7404 6.2451 IR Inten -- 26.7526 7.9143 9.9798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.04 -0.04 0.00 0.00 0.00 2 1 -0.06 -0.04 -0.02 -0.39 -0.23 -0.10 -0.03 -0.01 -0.01 3 1 0.07 -0.05 -0.02 0.42 -0.30 -0.15 0.03 -0.02 -0.01 4 1 0.00 0.02 0.11 0.02 0.12 0.67 0.00 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 6 1 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.02 0.04 0.31 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.12 0.00 0.00 0.01 0.01 0.00 -0.04 9 6 -0.02 0.02 -0.06 0.00 0.00 0.01 -0.07 0.01 0.03 10 1 0.65 -0.20 0.13 -0.10 0.03 -0.02 0.60 -0.19 0.14 11 1 -0.37 -0.02 0.57 0.06 0.00 -0.10 0.31 0.02 -0.51 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 13 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.21 0.06 -0.06 14 1 0.00 0.10 -0.04 0.00 -0.01 0.00 0.01 -0.16 0.06 15 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.10 0.00 0.15 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 -- 3106.6303 3125.4388 3144.1850 Red. masses -- 1.0881 1.1013 1.1017 Frc consts -- 6.1874 6.3382 6.4170 IR Inten -- 3.4399 29.2515 17.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 0.00 0.02 -0.05 -0.07 2 1 -0.08 -0.04 -0.02 0.00 0.00 0.00 0.21 0.11 0.04 3 1 0.12 -0.08 -0.04 -0.01 0.01 0.00 -0.51 0.36 0.17 4 1 -0.01 -0.03 -0.13 0.00 0.00 0.01 0.03 0.10 0.67 5 6 0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.02 6 1 -0.07 0.13 0.90 0.00 0.00 -0.02 -0.02 0.03 0.22 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.10 0.01 0.00 -0.04 -0.01 0.00 0.03 9 6 0.02 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 10 1 -0.18 0.06 -0.04 0.15 -0.05 0.04 -0.01 0.00 0.00 11 1 -0.11 -0.01 0.18 0.14 0.01 -0.23 -0.01 0.00 0.01 12 6 -0.01 0.00 0.01 -0.04 -0.05 0.06 0.00 0.00 0.00 13 1 0.07 -0.02 0.02 0.11 -0.04 0.04 -0.02 0.01 -0.01 14 1 0.00 0.08 -0.03 0.00 0.67 -0.25 0.00 0.00 0.00 15 1 0.04 0.00 -0.06 0.33 -0.01 -0.50 -0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.9800 3161.1771 3836.0046 Red. masses -- 1.1011 1.1023 1.0684 Frc consts -- 6.4329 6.4899 9.2632 IR Inten -- 17.2108 5.7807 43.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.01 -0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.71 0.42 0.18 0.00 0.00 0.00 3 1 -0.02 0.01 0.01 0.38 -0.28 -0.14 0.00 0.00 0.00 4 1 0.00 0.00 0.02 -0.01 0.03 0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.81 -0.22 0.20 0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.37 0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.01 -0.19 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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.46 -0.79 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 0.03 -0.03 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 -- 927.836011420.665302076.51510 X 0.99879 -0.04818 0.00945 Y 0.04819 0.99884 -0.00074 Z -0.00940 0.00120 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09335 0.06097 0.04171 Rotational constants (GHZ): 1.94511 1.27035 0.86912 Zero-point vibrational energy 435626.4 (Joules/Mol) 104.11720 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.22 125.11 153.11 173.96 271.95 (Kelvin) 292.42 304.66 336.09 377.62 426.01 479.80 567.14 586.25 709.51 782.85 831.26 1113.82 1255.80 1285.29 1372.04 1428.24 1493.15 1520.29 1546.65 1624.52 1649.80 1673.28 1728.39 1831.27 1854.87 1920.63 1931.96 1941.67 2003.29 2030.28 2040.22 2045.68 2056.15 2152.50 2155.97 2160.80 2169.43 2179.52 4376.58 4395.84 4408.79 4409.82 4465.63 4469.74 4496.80 4523.78 4530.67 4548.22 5519.15 Zero-point correction= 0.165921 (Hartree/Particle) Thermal correction to Energy= 0.177021 Thermal correction to Enthalpy= 0.177965 Thermal correction to Gibbs Free Energy= 0.128384 Sum of electronic and zero-point Energies= -497.692778 Sum of electronic and thermal Energies= -497.681679 Sum of electronic and thermal Enthalpies= -497.680734 Sum of electronic and thermal Free Energies= -497.730315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.082 38.570 104.352 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.394 Vibrational 109.305 32.608 32.967 Vibration 1 0.594 1.981 5.203 Vibration 2 0.601 1.958 3.727 Vibration 3 0.605 1.944 3.333 Vibration 4 0.609 1.932 3.086 Vibration 5 0.633 1.855 2.237 Vibration 6 0.639 1.835 2.104 Vibration 7 0.643 1.823 2.029 Vibration 8 0.654 1.790 1.851 Vibration 9 0.670 1.742 1.645 Vibration 10 0.690 1.681 1.439 Vibration 11 0.715 1.609 1.243 Vibration 12 0.761 1.483 0.984 Vibration 13 0.772 1.454 0.936 Vibration 14 0.849 1.265 0.676 Vibration 15 0.899 1.153 0.557 Vibration 16 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.886014D-59 -59.052560 -135.973543 Total V=0 0.184411D+18 17.265788 39.755945 Vib (Bot) 0.121239D-72 -72.916358 -167.896119 Vib (Bot) 1 0.502677D+01 0.701289 1.614778 Vib (Bot) 2 0.236574D+01 0.373967 0.861091 Vib (Bot) 3 0.192612D+01 0.284683 0.655508 Vib (Bot) 4 0.168982D+01 0.227841 0.524623 Vib (Bot) 5 0.105924D+01 0.024995 0.057552 Vib (Bot) 6 0.979864D+00 -0.008834 -0.020342 Vib (Bot) 7 0.937331D+00 -0.028107 -0.064719 Vib (Bot) 8 0.841841D+00 -0.074770 -0.172164 Vib (Bot) 9 0.739153D+00 -0.131266 -0.302251 Vib (Bot) 10 0.643703D+00 -0.191314 -0.440518 Vib (Bot) 11 0.559086D+00 -0.252521 -0.581451 Vib (Bot) 12 0.454081D+00 -0.342866 -0.789479 Vib (Bot) 13 0.435024D+00 -0.361486 -0.832353 Vib (Bot) 14 0.335305D+00 -0.474560 -1.092716 Vib (Bot) 15 0.290052D+00 -0.537524 -1.237696 Vib (Bot) 16 0.264342D+00 -0.577833 -1.330510 Vib (V=0) 0.252342D+04 3.401989 7.833370 Vib (V=0) 1 0.555158D+01 0.744416 1.714082 Vib (V=0) 2 0.291800D+01 0.465085 1.070899 Vib (V=0) 3 0.248996D+01 0.396192 0.912267 Vib (V=0) 4 0.226224D+01 0.354539 0.816356 Vib (V=0) 5 0.167132D+01 0.223060 0.513614 Vib (V=0) 6 0.160006D+01 0.204136 0.470041 Vib (V=0) 7 0.156235D+01 0.193778 0.446191 Vib (V=0) 8 0.147913D+01 0.170007 0.391454 Vib (V=0) 9 0.139238D+01 0.143759 0.331016 Vib (V=0) 10 0.131508D+01 0.118952 0.273897 Vib (V=0) 11 0.125005D+01 0.096928 0.223185 Vib (V=0) 12 0.117542D+01 0.070192 0.161624 Vib (V=0) 13 0.116276D+01 0.065489 0.150793 Vib (V=0) 14 0.110202D+01 0.042190 0.097146 Vib (V=0) 15 0.107804D+01 0.032635 0.075144 Vib (V=0) 16 0.106558D+01 0.027585 0.063516 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.592237D+06 5.772495 13.291662 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008213 0.000014569 -0.000006259 2 1 -0.000012498 0.000000669 -0.000003558 3 1 0.000001014 -0.000009683 -0.000002810 4 1 0.000003530 0.000001104 0.000006258 5 6 0.000005076 -0.000018745 -0.000003587 6 1 -0.000003238 0.000002459 -0.000008082 7 6 -0.000004796 -0.000002324 0.000009602 8 1 -0.000004603 0.000000140 0.000001027 9 6 0.000010920 0.000010479 0.000007936 10 1 -0.000004926 0.000009166 -0.000003800 11 1 0.000000236 0.000002426 -0.000006335 12 6 -0.000001818 -0.000003749 -0.000009270 13 1 0.000009504 -0.000000152 0.000003373 14 1 0.000001192 0.000009256 -0.000002387 15 1 -0.000001557 0.000000209 0.000008253 16 8 -0.000003468 -0.000000729 0.000025322 17 8 0.000005345 -0.000000483 -0.000012671 18 1 -0.000010510 0.000014089 -0.000020789 19 8 -0.000014648 -0.000011516 -0.000002607 20 8 0.000017030 -0.000017183 0.000020384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025322 RMS 0.000009153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027627 RMS 0.000006485 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 --- 0.00125 0.00189 0.00231 0.00459 0.00491 Eigenvalues --- 0.00626 0.01001 0.03480 0.03786 0.03881 Eigenvalues --- 0.04355 0.04372 0.04531 0.04551 0.04648 Eigenvalues --- 0.05363 0.05511 0.06706 0.07270 0.07491 Eigenvalues --- 0.11116 0.12290 0.12559 0.12763 0.14025 Eigenvalues --- 0.14534 0.16213 0.16422 0.18247 0.18759 Eigenvalues --- 0.19192 0.21063 0.23374 0.24997 0.26610 Eigenvalues --- 0.28909 0.30006 0.31056 0.31789 0.32761 Eigenvalues --- 0.33525 0.33828 0.34171 0.34216 0.34222 Eigenvalues --- 0.34439 0.34715 0.34950 0.35149 0.35444 Eigenvalues --- 0.36125 0.43954 0.52760 0.54158 Angle between quadratic step and forces= 77.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044591 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 0.00001 0.00000 0.00003 0.00003 2.05549 R2 2.05666 0.00001 0.00000 0.00002 0.00002 2.05668 R3 2.05999 0.00001 0.00000 0.00002 0.00002 2.06001 R4 2.85658 -0.00001 0.00000 -0.00004 -0.00004 2.85654 R5 2.05885 0.00001 0.00000 0.00002 0.00002 2.05886 R6 2.90311 0.00001 0.00000 0.00004 0.00004 2.90315 R7 2.74358 0.00001 0.00000 0.00002 0.00002 2.74359 R8 2.06843 0.00000 0.00000 0.00000 0.00000 2.06842 R9 2.88443 0.00003 0.00000 0.00007 0.00007 2.88450 R10 2.69412 0.00002 0.00000 0.00005 0.00005 2.69417 R11 2.06136 0.00001 0.00000 0.00004 0.00004 2.06139 R12 2.06248 0.00001 0.00000 0.00003 0.00003 2.06250 R13 2.88168 0.00000 0.00000 0.00000 0.00000 2.88169 R14 2.05612 0.00001 0.00000 0.00002 0.00002 2.05614 R15 2.05842 0.00001 0.00000 0.00003 0.00003 2.05845 R16 2.06206 0.00001 0.00000 0.00003 0.00003 2.06209 R17 2.45935 0.00001 0.00000 0.00003 0.00003 2.45938 R18 1.81838 0.00003 0.00000 0.00005 0.00005 1.81843 R19 2.68801 -0.00001 0.00000 -0.00004 -0.00004 2.68797 A1 1.90321 0.00000 0.00000 0.00000 0.00000 1.90321 A2 1.89423 0.00000 0.00000 0.00002 0.00002 1.89425 A3 1.90911 -0.00001 0.00000 -0.00005 -0.00005 1.90905 A4 1.89855 0.00000 0.00000 -0.00001 -0.00001 1.89854 A5 1.93067 0.00001 0.00000 0.00010 0.00010 1.93077 A6 1.92752 0.00000 0.00000 -0.00005 -0.00005 1.92746 A7 1.95556 0.00000 0.00000 0.00008 0.00008 1.95563 A8 1.97619 0.00000 0.00000 -0.00002 -0.00002 1.97617 A9 1.86419 0.00000 0.00000 0.00002 0.00002 1.86420 A10 1.90305 0.00000 0.00000 -0.00006 -0.00006 1.90299 A11 1.85251 0.00000 0.00000 0.00002 0.00002 1.85253 A12 1.90745 0.00000 0.00000 -0.00003 -0.00003 1.90742 A13 1.90562 0.00000 0.00000 0.00007 0.00007 1.90569 A14 2.01182 0.00000 0.00000 -0.00004 -0.00004 2.01178 A15 1.77661 -0.00001 0.00000 -0.00004 -0.00004 1.77658 A16 1.92137 0.00000 0.00000 0.00003 0.00003 1.92140 A17 1.88497 0.00000 0.00000 -0.00003 -0.00003 1.88495 A18 1.95544 0.00001 0.00000 0.00000 0.00000 1.95544 A19 1.86633 0.00000 0.00000 0.00002 0.00002 1.86636 A20 1.91293 0.00000 0.00000 -0.00003 -0.00003 1.91290 A21 1.98715 0.00001 0.00000 0.00011 0.00011 1.98725 A22 1.86752 0.00000 0.00000 -0.00005 -0.00005 1.86747 A23 1.89435 -0.00001 0.00000 -0.00004 -0.00004 1.89431 A24 1.93058 0.00000 0.00000 -0.00001 -0.00001 1.93057 A25 1.95455 0.00000 0.00000 0.00004 0.00004 1.95459 A26 1.92774 0.00000 0.00000 -0.00003 -0.00003 1.92771 A27 1.93033 0.00000 0.00000 0.00002 0.00002 1.93035 A28 1.88128 0.00000 0.00000 0.00000 0.00000 1.88128 A29 1.88591 0.00000 0.00000 -0.00002 -0.00002 1.88589 A30 1.88161 0.00000 0.00000 -0.00002 -0.00002 1.88159 A31 1.97222 -0.00001 0.00000 -0.00003 -0.00003 1.97219 A32 1.88696 0.00000 0.00000 0.00003 0.00003 1.88699 A33 1.77276 0.00000 0.00000 0.00003 0.00003 1.77278 D1 -1.17299 0.00000 0.00000 -0.00115 -0.00115 -1.17413 D2 0.98825 0.00000 0.00000 -0.00118 -0.00118 0.98707 D3 3.08863 0.00000 0.00000 -0.00122 -0.00122 3.08741 D4 0.92371 0.00000 0.00000 -0.00112 -0.00112 0.92259 D5 3.08495 0.00000 0.00000 -0.00115 -0.00115 3.08380 D6 -1.09786 0.00000 0.00000 -0.00119 -0.00119 -1.09905 D7 3.02653 0.00000 0.00000 -0.00110 -0.00110 3.02543 D8 -1.09541 0.00000 0.00000 -0.00114 -0.00114 -1.09655 D9 1.00496 0.00000 0.00000 -0.00117 -0.00117 1.00379 D10 0.75175 0.00000 0.00000 0.00003 0.00003 0.75177 D11 2.92459 0.00000 0.00000 0.00009 0.00009 2.92468 D12 -1.23810 0.00000 0.00000 0.00004 0.00004 -1.23806 D13 2.94146 0.00000 0.00000 0.00007 0.00007 2.94153 D14 -1.16888 0.00000 0.00000 0.00013 0.00013 -1.16875 D15 0.95161 0.00000 0.00000 0.00009 0.00009 0.95170 D16 -1.32384 0.00000 0.00000 0.00004 0.00004 -1.32380 D17 0.84900 0.00000 0.00000 0.00010 0.00010 0.84911 D18 2.96949 0.00001 0.00000 0.00006 0.00006 2.96955 D19 2.41519 0.00000 0.00000 -0.00054 -0.00054 2.41466 D20 0.32585 0.00000 0.00000 -0.00064 -0.00064 0.32521 D21 -1.72411 0.00000 0.00000 -0.00057 -0.00057 -1.72468 D22 2.60496 0.00000 0.00000 0.00024 0.00024 2.60520 D23 0.58648 0.00000 0.00000 0.00031 0.00031 0.58679 D24 -1.58612 0.00000 0.00000 0.00027 0.00027 -1.58585 D25 -1.51363 0.00000 0.00000 0.00033 0.00033 -1.51330 D26 2.75108 0.00000 0.00000 0.00040 0.00040 2.75147 D27 0.57848 0.00000 0.00000 0.00036 0.00036 0.57883 D28 0.58425 0.00000 0.00000 0.00032 0.00032 0.58456 D29 -1.43423 0.00000 0.00000 0.00038 0.00038 -1.43385 D30 2.67636 0.00000 0.00000 0.00034 0.00034 2.67670 D31 2.80604 0.00000 0.00000 -0.00030 -0.00030 2.80574 D32 0.80091 0.00000 0.00000 -0.00035 -0.00035 0.80056 D33 -1.31804 0.00000 0.00000 -0.00037 -0.00037 -1.31841 D34 1.08259 0.00000 0.00000 0.00038 0.00038 1.08297 D35 -3.10363 0.00000 0.00000 0.00038 0.00038 -3.10324 D36 -1.02203 0.00000 0.00000 0.00036 0.00036 -1.02167 D37 -3.12438 0.00000 0.00000 0.00045 0.00045 -3.12393 D38 -1.02741 0.00000 0.00000 0.00045 0.00045 -1.02696 D39 1.05418 0.00000 0.00000 0.00042 0.00042 1.05461 D40 -1.08050 0.00000 0.00000 0.00035 0.00035 -1.08016 D41 1.01646 0.00000 0.00000 0.00035 0.00035 1.01682 D42 3.09806 0.00000 0.00000 0.00033 0.00033 3.09838 D43 1.97684 0.00000 0.00000 -0.00046 -0.00046 1.97638 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.742471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0895 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5363 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4518 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5264 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4257 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0881 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3014 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4224 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5317 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.3839 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7792 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6191 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4386 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.0451 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.2276 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.8101 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0366 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.1412 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.289 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.184 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.2687 -DE/DX = 0.0 ! ! A15 A(5,7,19) 101.7924 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.0863 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.001 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.0386 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.933 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.603 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.8551 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0011 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5382 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.614 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9874 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.4514 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5998 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7896 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0547 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8084 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.9997 -DE/DX = 0.0 ! ! A32 A(7,19,20) 108.1147 -DE/DX = 0.0 ! ! A33 A(18,20,19) 101.5715 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.2072 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 56.6226 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 176.9655 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.9248 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 176.7546 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -62.9025 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 173.4075 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.7626 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 57.5802 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 43.072 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 167.5669 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -70.938 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 168.5334 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -66.9717 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 54.5234 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.8506 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 48.6443 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 170.1395 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 138.3803 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 18.6699 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -98.7845 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 149.253 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 33.6028 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -90.8779 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -86.7248 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 157.6251 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 33.1443 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 33.475 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -82.1752 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 153.344 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 160.7743 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 45.889 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -75.5181 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.0279 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -177.8247 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.5581 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.0137 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.8663 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.4003 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.9084 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.2391 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 177.5056 -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 Fri Nov 24 12:46:01 2017.