Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224640/Gau-53072.inp" -scrdir="/scratch/7224640/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 53082. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r017.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.354 2.82537 -0.07812 6 -1.11923 2.07122 0.1317 1 -1.22323 1.9636 1.21578 1 -2.0719 2.43059 -0.26927 6 -0.78141 0.73135 -0.52687 1 -0.63395 0.8654 -1.60713 6 0.48101 0.07033 0.06608 1 0.33955 -0.12286 1.1335 6 1.77938 0.83408 -0.19476 1 1.65232 1.85465 0.18333 1 1.9293 0.91705 -1.27984 6 3.00893 0.19432 0.46284 1 3.18503 -0.81761 0.08465 1 2.88807 0.1328 1.55148 1 3.90468 0.79153 0.25943 8 -1.89982 -0.15904 -0.5149 8 -2.22104 -0.50173 0.86322 1 -1.77182 -1.37125 0.91742 8 0.66701 -1.24656 -0.56508 8 -0.05316 -2.20231 -0.00138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0944 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5307 estimate D2E/DX2 ! ! R5 R(5,6) 1.0985 estimate D2E/DX2 ! ! R6 R(5,7) 1.5435 estimate D2E/DX2 ! ! R7 R(5,16) 1.4296 estimate D2E/DX2 ! ! R8 R(7,8) 1.094 estimate D2E/DX2 ! ! R9 R(7,9) 1.5288 estimate D2E/DX2 ! ! R10 R(7,19) 1.4721 estimate D2E/DX2 ! ! R11 R(9,10) 1.0957 estimate D2E/DX2 ! ! R12 R(9,11) 1.0985 estimate D2E/DX2 ! ! R13 R(9,12) 1.5341 estimate D2E/DX2 ! ! R14 R(12,13) 1.0946 estimate D2E/DX2 ! ! R15 R(12,14) 1.0971 estimate D2E/DX2 ! ! R16 R(12,15) 1.0956 estimate D2E/DX2 ! ! R17 R(16,17) 1.456 estimate D2E/DX2 ! ! R18 R(17,18) 0.9802 estimate D2E/DX2 ! ! R19 R(19,20) 1.3228 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9078 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1853 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.4869 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2121 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1668 estimate D2E/DX2 ! ! A6 A(4,2,5) 108.7808 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.237 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.9612 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.6487 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.6787 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.909 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.7109 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.1645 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.5286 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.7685 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.3784 estimate D2E/DX2 ! ! A17 A(8,7,19) 106.0642 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.4532 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.9364 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.7939 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.5286 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6371 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4777 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2138 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.4929 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1281 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3873 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9838 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.9539 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7499 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.0932 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.2084 estimate D2E/DX2 ! ! A33 A(7,19,20) 113.2556 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -55.6125 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.1835 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -166.9175 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.3391 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.5432 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 71.3558 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 63.6048 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -174.5993 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -47.7003 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 60.2998 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -66.1719 estimate D2E/DX2 ! ! D12 D(2,5,7,19) 176.1568 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.0311 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 56.4972 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -61.1741 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -66.5662 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 166.962 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 49.2908 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.045 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 177.8578 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 62.5299 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 55.598 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -59.7452 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 177.1446 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -70.2436 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 174.4132 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 51.303 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 175.1411 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 59.7979 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -63.3124 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -83.4532 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 35.0184 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 153.2588 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.0802 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.4438 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.935 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.238 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.238 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -58.2532 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.2473 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.2288 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.7375 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -98.7612 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353997 2.825371 -0.078118 2 6 0 -1.119234 2.071217 0.131699 3 1 0 -1.223232 1.963595 1.215777 4 1 0 -2.071904 2.430593 -0.269269 5 6 0 -0.781413 0.731349 -0.526867 6 1 0 -0.633954 0.865400 -1.607132 7 6 0 0.481009 0.070327 0.066077 8 1 0 0.339550 -0.122856 1.133505 9 6 0 1.779382 0.834084 -0.194758 10 1 0 1.652324 1.854646 0.183332 11 1 0 1.929297 0.917054 -1.279836 12 6 0 3.008929 0.194322 0.462840 13 1 0 3.185031 -0.817609 0.084651 14 1 0 2.888073 0.132800 1.551477 15 1 0 3.904682 0.791530 0.259434 16 8 0 -1.899824 -0.159039 -0.514904 17 8 0 -2.221037 -0.501726 0.863220 18 1 0 -1.771820 -1.371253 0.917424 19 8 0 0.667006 -1.246557 -0.565084 20 8 0 -0.053156 -2.202312 -0.001380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094696 0.000000 3 H 1.781121 1.094360 0.000000 4 H 1.773018 1.094306 1.773046 0.000000 5 C 2.183801 1.530712 2.179551 2.149222 0.000000 6 H 2.501549 2.170950 3.085789 2.511455 1.098493 7 C 2.882411 2.562937 2.794765 3.492947 1.543451 8 H 3.262067 2.818798 2.608128 3.781929 2.177857 9 C 2.920639 3.168446 3.504439 4.169748 2.584284 10 H 2.244101 2.780486 3.057227 3.795581 2.772951 11 H 3.209242 3.552192 4.154729 4.395641 2.819468 12 C 4.303990 4.546880 4.648487 5.599264 3.954063 13 H 5.081586 5.184036 5.333603 6.189624 4.301849 14 H 4.518466 4.672445 4.513018 5.761627 4.259449 15 H 4.731469 5.185909 5.346385 6.219778 4.751987 16 O 3.389257 2.449787 2.821101 2.606941 1.429607 17 O 3.929571 2.892945 2.682856 3.146946 2.350603 18 H 4.540152 3.590798 3.392812 3.994036 2.736388 19 O 4.226131 3.831943 4.129109 4.594624 2.451834 20 O 5.037260 4.406505 4.495034 5.060723 3.068039 6 7 8 9 10 6 H 0.000000 7 C 2.162154 0.000000 8 H 3.071718 1.093953 0.000000 9 C 2.796421 1.528768 2.180168 0.000000 10 H 3.067806 2.137644 2.556701 1.095738 0.000000 11 H 2.584579 2.150806 3.071306 1.098523 1.759731 12 C 4.243315 2.561869 2.770555 1.534117 2.162216 13 H 4.503254 2.846140 3.111196 2.186780 3.082187 14 H 4.787294 2.829182 2.595194 2.184109 2.522628 15 H 4.908028 3.504149 3.782891 2.173707 2.491811 16 O 1.960833 2.461405 2.780891 3.824310 4.142489 17 O 3.238905 2.874671 2.602538 4.348225 4.584502 18 H 3.559598 2.806810 2.462330 4.325679 4.761310 19 O 2.690488 1.472122 2.062798 2.388219 3.338928 20 O 3.510929 2.335545 2.401316 3.551801 4.404735 11 12 13 14 15 11 H 0.000000 12 C 2.173676 0.000000 13 H 2.539242 1.094552 0.000000 14 H 3.090411 1.097051 1.772862 0.000000 15 H 2.507440 1.095630 1.771377 1.771100 0.000000 16 O 4.050341 5.017639 5.162260 5.222936 5.932577 17 O 4.881690 5.291250 5.470971 5.194163 6.289793 18 H 4.874686 5.051063 5.056719 4.937489 6.110095 19 O 2.604892 2.935535 2.635641 3.363866 3.913588 20 O 3.910884 3.916085 3.522876 4.063858 4.969466 16 17 18 19 20 16 O 0.000000 17 O 1.455966 0.000000 18 H 1.880801 0.980210 0.000000 19 O 2.788159 3.306905 2.856790 0.000000 20 O 2.801581 2.887773 2.118647 1.322824 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353997 2.825371 -0.078118 2 6 0 -1.119234 2.071217 0.131699 3 1 0 -1.223232 1.963595 1.215777 4 1 0 -2.071904 2.430593 -0.269269 5 6 0 -0.781413 0.731349 -0.526867 6 1 0 -0.633954 0.865400 -1.607132 7 6 0 0.481009 0.070327 0.066077 8 1 0 0.339550 -0.122856 1.133505 9 6 0 1.779382 0.834084 -0.194758 10 1 0 1.652324 1.854646 0.183332 11 1 0 1.929297 0.917054 -1.279836 12 6 0 3.008929 0.194322 0.462840 13 1 0 3.185031 -0.817609 0.084651 14 1 0 2.888073 0.132800 1.551477 15 1 0 3.904682 0.791530 0.259434 16 8 0 -1.899824 -0.159039 -0.514904 17 8 0 -2.221037 -0.501726 0.863220 18 1 0 -1.771820 -1.371253 0.917424 19 8 0 0.667006 -1.246557 -0.565084 20 8 0 -0.053156 -2.202312 -0.001380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1279963 1.2521635 0.8953275 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 507.8188910955 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 = 507.8065800483 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.863154551 A.U. after 19 cycles NFock= 19 Conv=0.53D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.38213 -19.33720 -19.31658 -19.30520 -10.36832 Alpha occ. eigenvalues -- -10.36390 -10.31383 -10.29254 -10.29247 -1.30305 Alpha occ. eigenvalues -- -1.22116 -1.02684 -0.99516 -0.89628 -0.85937 Alpha occ. eigenvalues -- -0.79228 -0.72832 -0.70002 -0.63851 -0.61706 Alpha occ. eigenvalues -- -0.60728 -0.58124 -0.56772 -0.55285 -0.53624 Alpha occ. eigenvalues -- -0.51280 -0.50154 -0.48995 -0.48649 -0.47365 Alpha occ. eigenvalues -- -0.44881 -0.44465 -0.43836 -0.39052 -0.38684 Alpha occ. eigenvalues -- -0.37700 -0.35835 Alpha virt. eigenvalues -- 0.02574 0.03380 0.03652 0.04306 0.05255 Alpha virt. eigenvalues -- 0.05471 0.05894 0.06087 0.06850 0.07914 Alpha virt. eigenvalues -- 0.08156 0.08966 0.09996 0.10704 0.10958 Alpha virt. eigenvalues -- 0.11436 0.11657 0.12177 0.12481 0.12824 Alpha virt. eigenvalues -- 0.13382 0.13794 0.14441 0.14707 0.14937 Alpha virt. eigenvalues -- 0.15369 0.15549 0.16330 0.16694 0.17259 Alpha virt. eigenvalues -- 0.18032 0.18670 0.19538 0.20004 0.20327 Alpha virt. eigenvalues -- 0.20766 0.21527 0.21887 0.22215 0.22600 Alpha virt. eigenvalues -- 0.23177 0.23566 0.24696 0.25206 0.25733 Alpha virt. eigenvalues -- 0.25815 0.26375 0.26690 0.27439 0.27810 Alpha virt. eigenvalues -- 0.27941 0.28326 0.29213 0.29916 0.30328 Alpha virt. eigenvalues -- 0.30669 0.31417 0.31742 0.31925 0.32897 Alpha virt. eigenvalues -- 0.33585 0.34092 0.34242 0.34938 0.35201 Alpha virt. eigenvalues -- 0.36104 0.36624 0.37170 0.37503 0.37725 Alpha virt. eigenvalues -- 0.37868 0.38283 0.38349 0.38978 0.39399 Alpha virt. eigenvalues -- 0.40017 0.41096 0.41694 0.42173 0.42466 Alpha virt. eigenvalues -- 0.43257 0.43581 0.43632 0.44034 0.44327 Alpha virt. eigenvalues -- 0.44777 0.44979 0.45156 0.46212 0.46820 Alpha virt. eigenvalues -- 0.47161 0.47546 0.48432 0.49547 0.50161 Alpha virt. eigenvalues -- 0.50361 0.51086 0.51919 0.52274 0.52935 Alpha virt. eigenvalues -- 0.53397 0.53944 0.54664 0.55042 0.55305 Alpha virt. eigenvalues -- 0.55653 0.56487 0.56769 0.57534 0.57849 Alpha virt. eigenvalues -- 0.59094 0.59525 0.60188 0.60617 0.61447 Alpha virt. eigenvalues -- 0.61657 0.62367 0.62714 0.63474 0.64324 Alpha virt. eigenvalues -- 0.65186 0.66672 0.67301 0.68514 0.69116 Alpha virt. eigenvalues -- 0.69740 0.70312 0.70658 0.72514 0.73077 Alpha virt. eigenvalues -- 0.73786 0.74171 0.75092 0.75863 0.76155 Alpha virt. eigenvalues -- 0.76295 0.77716 0.78539 0.78848 0.79478 Alpha virt. eigenvalues -- 0.80133 0.80858 0.82241 0.82592 0.83059 Alpha virt. eigenvalues -- 0.83589 0.84041 0.84614 0.85048 0.85395 Alpha virt. eigenvalues -- 0.86382 0.86745 0.87531 0.88141 0.88272 Alpha virt. eigenvalues -- 0.89257 0.89975 0.91104 0.91409 0.92040 Alpha virt. eigenvalues -- 0.92855 0.93491 0.93744 0.94288 0.94898 Alpha virt. eigenvalues -- 0.95112 0.96048 0.96586 0.97425 0.97967 Alpha virt. eigenvalues -- 0.98632 0.99275 1.00551 1.00939 1.01466 Alpha virt. eigenvalues -- 1.01891 1.02875 1.03331 1.04113 1.04672 Alpha virt. eigenvalues -- 1.05037 1.06609 1.07239 1.07775 1.08065 Alpha virt. eigenvalues -- 1.08837 1.09331 1.09812 1.10357 1.11528 Alpha virt. eigenvalues -- 1.11586 1.12613 1.13138 1.13753 1.13808 Alpha virt. eigenvalues -- 1.14797 1.15077 1.16218 1.17292 1.18459 Alpha virt. eigenvalues -- 1.19002 1.19213 1.20428 1.21811 1.22249 Alpha virt. eigenvalues -- 1.22774 1.23515 1.24188 1.25354 1.25959 Alpha virt. eigenvalues -- 1.26493 1.27157 1.28248 1.28618 1.29368 Alpha virt. eigenvalues -- 1.30955 1.31574 1.32720 1.33957 1.34052 Alpha virt. eigenvalues -- 1.34249 1.35156 1.35365 1.36142 1.37297 Alpha virt. eigenvalues -- 1.37956 1.39140 1.40131 1.40281 1.41963 Alpha virt. eigenvalues -- 1.42985 1.43282 1.44498 1.44889 1.45594 Alpha virt. eigenvalues -- 1.46919 1.47224 1.48406 1.49509 1.50676 Alpha virt. eigenvalues -- 1.51001 1.52446 1.52953 1.53620 1.53891 Alpha virt. eigenvalues -- 1.54875 1.55150 1.56093 1.56947 1.57962 Alpha virt. eigenvalues -- 1.58199 1.58687 1.59448 1.59835 1.60063 Alpha virt. eigenvalues -- 1.61309 1.62001 1.63347 1.63687 1.64123 Alpha virt. eigenvalues -- 1.65359 1.66110 1.66960 1.67457 1.68366 Alpha virt. eigenvalues -- 1.69195 1.69813 1.70870 1.71581 1.73017 Alpha virt. eigenvalues -- 1.73364 1.74289 1.75321 1.75462 1.75626 Alpha virt. eigenvalues -- 1.77009 1.77391 1.77568 1.79188 1.79611 Alpha virt. eigenvalues -- 1.81145 1.81764 1.82235 1.84276 1.84536 Alpha virt. eigenvalues -- 1.85447 1.86225 1.86981 1.87957 1.88327 Alpha virt. eigenvalues -- 1.90218 1.91036 1.92085 1.93250 1.94306 Alpha virt. eigenvalues -- 1.95958 1.96713 1.98001 1.98245 1.98862 Alpha virt. eigenvalues -- 2.00481 2.01981 2.02244 2.03635 2.04247 Alpha virt. eigenvalues -- 2.05092 2.05471 2.08417 2.08816 2.10758 Alpha virt. eigenvalues -- 2.11479 2.12250 2.13026 2.13986 2.14793 Alpha virt. eigenvalues -- 2.16351 2.16955 2.17821 2.18051 2.19697 Alpha virt. eigenvalues -- 2.20238 2.20683 2.22036 2.22710 2.24648 Alpha virt. eigenvalues -- 2.24957 2.25702 2.27348 2.28917 2.29672 Alpha virt. eigenvalues -- 2.31019 2.31180 2.32034 2.34900 2.34995 Alpha virt. eigenvalues -- 2.37696 2.37723 2.38033 2.40505 2.41199 Alpha virt. eigenvalues -- 2.43983 2.45145 2.46034 2.47169 2.47899 Alpha virt. eigenvalues -- 2.49938 2.50878 2.52802 2.54966 2.56477 Alpha virt. eigenvalues -- 2.57032 2.59629 2.61304 2.64485 2.65008 Alpha virt. eigenvalues -- 2.66662 2.68305 2.71665 2.72206 2.73440 Alpha virt. eigenvalues -- 2.74613 2.76694 2.78531 2.80002 2.82964 Alpha virt. eigenvalues -- 2.83901 2.84416 2.88654 2.89331 2.91718 Alpha virt. eigenvalues -- 2.94349 2.94803 2.95980 2.97895 2.99595 Alpha virt. eigenvalues -- 3.02153 3.06071 3.06393 3.07776 3.09417 Alpha virt. eigenvalues -- 3.12124 3.13526 3.15442 3.19321 3.19869 Alpha virt. eigenvalues -- 3.21170 3.21943 3.24686 3.25256 3.25504 Alpha virt. eigenvalues -- 3.27782 3.28521 3.30752 3.31426 3.34213 Alpha virt. eigenvalues -- 3.34898 3.38492 3.39316 3.40552 3.41047 Alpha virt. eigenvalues -- 3.43560 3.44952 3.46415 3.46855 3.47077 Alpha virt. eigenvalues -- 3.48895 3.50092 3.52012 3.52261 3.53405 Alpha virt. eigenvalues -- 3.53873 3.56531 3.56756 3.58623 3.59571 Alpha virt. eigenvalues -- 3.62061 3.63014 3.64853 3.65156 3.66410 Alpha virt. eigenvalues -- 3.67502 3.68810 3.69449 3.70466 3.72638 Alpha virt. eigenvalues -- 3.72969 3.73753 3.74795 3.76331 3.78336 Alpha virt. eigenvalues -- 3.79665 3.80520 3.81532 3.83193 3.83833 Alpha virt. eigenvalues -- 3.84612 3.87290 3.90123 3.91071 3.93419 Alpha virt. eigenvalues -- 3.95289 3.96261 3.96640 3.97713 3.99089 Alpha virt. eigenvalues -- 4.01341 4.01802 4.02748 4.03417 4.04122 Alpha virt. eigenvalues -- 4.06231 4.06740 4.08623 4.10242 4.10971 Alpha virt. eigenvalues -- 4.11691 4.12141 4.14148 4.15570 4.17528 Alpha virt. eigenvalues -- 4.18604 4.20598 4.21648 4.23028 4.25308 Alpha virt. eigenvalues -- 4.26903 4.27279 4.31138 4.31952 4.33740 Alpha virt. eigenvalues -- 4.34601 4.35678 4.38622 4.39920 4.41323 Alpha virt. eigenvalues -- 4.42064 4.43680 4.46207 4.46629 4.49036 Alpha virt. eigenvalues -- 4.49807 4.50574 4.51751 4.54332 4.54632 Alpha virt. eigenvalues -- 4.56008 4.56574 4.59220 4.60391 4.61411 Alpha virt. eigenvalues -- 4.62630 4.64024 4.66658 4.67135 4.70601 Alpha virt. eigenvalues -- 4.71849 4.72705 4.75493 4.76403 4.78985 Alpha virt. eigenvalues -- 4.82317 4.83287 4.84388 4.85508 4.87115 Alpha virt. eigenvalues -- 4.88435 4.90510 4.91277 4.91806 4.95499 Alpha virt. eigenvalues -- 4.97319 4.98119 4.98738 4.99731 5.03079 Alpha virt. eigenvalues -- 5.04852 5.05266 5.06959 5.08719 5.11174 Alpha virt. eigenvalues -- 5.12109 5.13149 5.15678 5.17155 5.17941 Alpha virt. eigenvalues -- 5.18368 5.18874 5.20799 5.22161 5.25381 Alpha virt. eigenvalues -- 5.26587 5.28286 5.29263 5.31564 5.34583 Alpha virt. eigenvalues -- 5.37496 5.39892 5.40600 5.42032 5.43670 Alpha virt. eigenvalues -- 5.47218 5.48952 5.50002 5.54072 5.56130 Alpha virt. eigenvalues -- 5.58468 5.59321 5.60545 5.65493 5.70573 Alpha virt. eigenvalues -- 5.73110 5.74980 5.80799 5.82794 5.85749 Alpha virt. eigenvalues -- 5.88948 5.90146 5.91192 5.92633 5.94609 Alpha virt. eigenvalues -- 5.96665 5.98513 6.02110 6.04353 6.07741 Alpha virt. eigenvalues -- 6.14774 6.22010 6.24830 6.28019 6.29986 Alpha virt. eigenvalues -- 6.33263 6.37412 6.40056 6.42734 6.45987 Alpha virt. eigenvalues -- 6.46567 6.48430 6.49820 6.53355 6.55190 Alpha virt. eigenvalues -- 6.55391 6.56782 6.61087 6.63234 6.64550 Alpha virt. eigenvalues -- 6.65724 6.67080 6.69987 6.71475 6.78220 Alpha virt. eigenvalues -- 6.79490 6.79714 6.85842 6.87900 6.92391 Alpha virt. eigenvalues -- 6.94348 6.94772 6.97798 7.00446 7.01582 Alpha virt. eigenvalues -- 7.05997 7.08271 7.09252 7.11693 7.15432 Alpha virt. eigenvalues -- 7.19312 7.21222 7.26405 7.29126 7.38754 Alpha virt. eigenvalues -- 7.41052 7.43678 7.48403 7.62509 7.69805 Alpha virt. eigenvalues -- 7.76602 7.83575 7.92006 8.17944 8.34628 Alpha virt. eigenvalues -- 8.36221 13.50365 15.00541 15.14692 15.35431 Alpha virt. eigenvalues -- 17.04184 17.19186 17.39276 17.92527 18.96370 Beta occ. eigenvalues -- -19.37319 -19.32040 -19.31645 -19.30521 -10.36863 Beta occ. eigenvalues -- -10.36362 -10.31378 -10.29253 -10.29240 -1.27473 Beta occ. eigenvalues -- -1.22059 -1.02289 -0.97172 -0.88319 -0.85891 Beta occ. eigenvalues -- -0.78652 -0.72752 -0.69669 -0.62800 -0.60412 Beta occ. eigenvalues -- -0.59176 -0.57904 -0.55993 -0.53810 -0.51637 Beta occ. eigenvalues -- -0.50517 -0.49485 -0.48840 -0.47757 -0.46751 Beta occ. eigenvalues -- -0.44762 -0.44400 -0.42879 -0.38646 -0.36639 Beta occ. eigenvalues -- -0.36123 Beta virt. eigenvalues -- -0.04659 0.02581 0.03405 0.03660 0.04343 Beta virt. eigenvalues -- 0.05273 0.05477 0.05917 0.06129 0.06867 Beta virt. eigenvalues -- 0.07936 0.08204 0.08991 0.10009 0.10754 Beta virt. eigenvalues -- 0.11085 0.11456 0.11678 0.12226 0.12690 Beta virt. eigenvalues -- 0.12868 0.13487 0.13955 0.14560 0.14788 Beta virt. eigenvalues -- 0.14976 0.15413 0.15575 0.16386 0.16721 Beta virt. eigenvalues -- 0.17510 0.18069 0.18813 0.19581 0.20065 Beta virt. eigenvalues -- 0.20378 0.20971 0.21560 0.21914 0.22481 Beta virt. eigenvalues -- 0.22818 0.23555 0.23748 0.24771 0.25259 Beta virt. eigenvalues -- 0.25759 0.25914 0.26472 0.26782 0.27476 Beta virt. eigenvalues -- 0.27858 0.27985 0.28470 0.29323 0.29960 Beta virt. eigenvalues -- 0.30378 0.30755 0.31545 0.31821 0.31971 Beta virt. eigenvalues -- 0.32946 0.33633 0.34114 0.34279 0.34983 Beta virt. eigenvalues -- 0.35237 0.36157 0.36647 0.37196 0.37533 Beta virt. eigenvalues -- 0.37775 0.37903 0.38357 0.38399 0.39013 Beta virt. eigenvalues -- 0.39448 0.40033 0.41157 0.41721 0.42177 Beta virt. eigenvalues -- 0.42504 0.43283 0.43616 0.43647 0.44089 Beta virt. eigenvalues -- 0.44338 0.44806 0.45008 0.45180 0.46276 Beta virt. eigenvalues -- 0.46838 0.47195 0.47594 0.48456 0.49612 Beta virt. eigenvalues -- 0.50245 0.50385 0.51118 0.51987 0.52321 Beta virt. eigenvalues -- 0.52958 0.53425 0.53967 0.54680 0.55100 Beta virt. eigenvalues -- 0.55330 0.55678 0.56514 0.56801 0.57558 Beta virt. eigenvalues -- 0.57869 0.59129 0.59575 0.60228 0.60660 Beta virt. eigenvalues -- 0.61512 0.61800 0.62438 0.62758 0.63488 Beta virt. eigenvalues -- 0.64386 0.65281 0.66727 0.67338 0.68579 Beta virt. eigenvalues -- 0.69182 0.69786 0.70397 0.70790 0.72567 Beta virt. eigenvalues -- 0.73158 0.73939 0.74222 0.75181 0.75968 Beta virt. eigenvalues -- 0.76191 0.76680 0.77730 0.78575 0.78892 Beta virt. eigenvalues -- 0.79510 0.80303 0.80940 0.82303 0.82652 Beta virt. eigenvalues -- 0.83128 0.83658 0.84122 0.84701 0.85114 Beta virt. eigenvalues -- 0.85438 0.86494 0.86815 0.87658 0.88168 Beta virt. eigenvalues -- 0.88316 0.89293 0.90043 0.91175 0.91447 Beta virt. eigenvalues -- 0.92065 0.92916 0.93587 0.93940 0.94345 Beta virt. eigenvalues -- 0.94946 0.95220 0.96135 0.96611 0.97500 Beta virt. eigenvalues -- 0.98024 0.98729 0.99320 1.00577 1.01178 Beta virt. eigenvalues -- 1.01521 1.02015 1.02947 1.03401 1.04253 Beta virt. eigenvalues -- 1.04706 1.05102 1.06713 1.07353 1.07835 Beta virt. eigenvalues -- 1.08079 1.08847 1.09449 1.09857 1.10383 Beta virt. eigenvalues -- 1.11565 1.11662 1.12701 1.13196 1.13764 Beta virt. eigenvalues -- 1.13885 1.14888 1.15145 1.16257 1.17330 Beta virt. eigenvalues -- 1.18559 1.19049 1.19253 1.20493 1.21842 Beta virt. eigenvalues -- 1.22277 1.22966 1.23564 1.24210 1.25402 Beta virt. eigenvalues -- 1.26008 1.26562 1.27213 1.28380 1.28651 Beta virt. eigenvalues -- 1.29405 1.31116 1.31585 1.32773 1.33980 Beta virt. eigenvalues -- 1.34125 1.34436 1.35197 1.35399 1.36163 Beta virt. eigenvalues -- 1.37384 1.38015 1.39199 1.40210 1.40323 Beta virt. eigenvalues -- 1.42011 1.43218 1.43382 1.44650 1.44969 Beta virt. eigenvalues -- 1.45647 1.46956 1.47330 1.48788 1.49534 Beta virt. eigenvalues -- 1.50730 1.51072 1.52521 1.53052 1.53678 Beta virt. eigenvalues -- 1.53965 1.54907 1.55203 1.56183 1.56971 Beta virt. eigenvalues -- 1.58018 1.58297 1.58774 1.59548 1.59878 Beta virt. eigenvalues -- 1.60138 1.61434 1.62034 1.63407 1.63735 Beta virt. eigenvalues -- 1.64212 1.65415 1.66146 1.67048 1.67525 Beta virt. eigenvalues -- 1.68465 1.69215 1.69871 1.70918 1.71643 Beta virt. eigenvalues -- 1.73041 1.73547 1.74309 1.75431 1.75530 Beta virt. eigenvalues -- 1.75680 1.77068 1.77527 1.77657 1.79304 Beta virt. eigenvalues -- 1.79741 1.81220 1.81929 1.82324 1.84367 Beta virt. eigenvalues -- 1.84618 1.85521 1.86303 1.87010 1.88073 Beta virt. eigenvalues -- 1.88389 1.90324 1.91074 1.92176 1.93321 Beta virt. eigenvalues -- 1.94427 1.96081 1.96789 1.98210 1.98417 Beta virt. eigenvalues -- 1.98936 2.00652 2.02133 2.02417 2.03736 Beta virt. eigenvalues -- 2.04393 2.05481 2.05715 2.08742 2.08946 Beta virt. eigenvalues -- 2.10870 2.11898 2.12590 2.13205 2.14217 Beta virt. eigenvalues -- 2.15428 2.16595 2.17069 2.18067 2.18265 Beta virt. eigenvalues -- 2.19888 2.20754 2.21316 2.22614 2.23284 Beta virt. eigenvalues -- 2.24807 2.25114 2.25940 2.27566 2.29091 Beta virt. eigenvalues -- 2.29738 2.31305 2.31672 2.32268 2.35024 Beta virt. eigenvalues -- 2.35338 2.37895 2.38080 2.38523 2.40853 Beta virt. eigenvalues -- 2.41376 2.44231 2.45432 2.46473 2.47510 Beta virt. eigenvalues -- 2.48202 2.50261 2.51065 2.53050 2.55266 Beta virt. eigenvalues -- 2.56653 2.57258 2.59802 2.61592 2.64784 Beta virt. eigenvalues -- 2.65288 2.66852 2.68529 2.71836 2.72425 Beta virt. eigenvalues -- 2.73905 2.74890 2.76868 2.78650 2.80320 Beta virt. eigenvalues -- 2.83207 2.84055 2.84680 2.88844 2.89547 Beta virt. eigenvalues -- 2.92020 2.94552 2.94979 2.96264 2.98055 Beta virt. eigenvalues -- 2.99705 3.02503 3.06364 3.06657 3.07881 Beta virt. eigenvalues -- 3.09640 3.12328 3.13734 3.15829 3.19445 Beta virt. eigenvalues -- 3.20034 3.21354 3.22116 3.24847 3.25367 Beta virt. eigenvalues -- 3.25999 3.27918 3.28706 3.30913 3.31632 Beta virt. eigenvalues -- 3.34820 3.35084 3.38673 3.39429 3.40788 Beta virt. eigenvalues -- 3.41261 3.43609 3.45017 3.46656 3.46929 Beta virt. eigenvalues -- 3.47171 3.48961 3.50126 3.52058 3.52355 Beta virt. eigenvalues -- 3.53477 3.54042 3.56582 3.56845 3.58747 Beta virt. eigenvalues -- 3.59632 3.62148 3.63076 3.64925 3.65222 Beta virt. eigenvalues -- 3.66479 3.67536 3.68870 3.69495 3.70491 Beta virt. eigenvalues -- 3.72676 3.72992 3.73778 3.74852 3.76355 Beta virt. eigenvalues -- 3.78404 3.79696 3.80548 3.81559 3.83265 Beta virt. eigenvalues -- 3.83909 3.84656 3.87359 3.90215 3.91157 Beta virt. eigenvalues -- 3.93498 3.95410 3.96281 3.96743 3.97798 Beta virt. eigenvalues -- 3.99132 4.01379 4.01865 4.02833 4.03461 Beta virt. eigenvalues -- 4.04178 4.06299 4.06863 4.08698 4.10433 Beta virt. eigenvalues -- 4.11076 4.11822 4.12184 4.14253 4.15636 Beta virt. eigenvalues -- 4.17576 4.18816 4.20698 4.21733 4.23182 Beta virt. eigenvalues -- 4.25376 4.27003 4.27315 4.31174 4.32182 Beta virt. eigenvalues -- 4.33846 4.34850 4.35979 4.38868 4.40286 Beta virt. eigenvalues -- 4.41552 4.43465 4.43854 4.46296 4.46866 Beta virt. eigenvalues -- 4.49329 4.50259 4.50852 4.52049 4.54550 Beta virt. eigenvalues -- 4.54891 4.56546 4.56685 4.59299 4.60436 Beta virt. eigenvalues -- 4.61447 4.62789 4.64212 4.66868 4.67215 Beta virt. eigenvalues -- 4.71222 4.72061 4.72966 4.75940 4.76479 Beta virt. eigenvalues -- 4.79062 4.82476 4.83436 4.84714 4.85742 Beta virt. eigenvalues -- 4.87260 4.88680 4.90579 4.91352 4.91915 Beta virt. eigenvalues -- 4.95778 4.97407 4.98198 4.98771 5.00315 Beta virt. eigenvalues -- 5.03248 5.04929 5.05337 5.07059 5.08748 Beta virt. eigenvalues -- 5.11242 5.12176 5.13206 5.15724 5.17213 Beta virt. eigenvalues -- 5.18055 5.18424 5.19106 5.20878 5.22206 Beta virt. eigenvalues -- 5.25510 5.26620 5.28354 5.29308 5.31673 Beta virt. eigenvalues -- 5.34636 5.37526 5.39955 5.40654 5.42127 Beta virt. eigenvalues -- 5.43741 5.47304 5.48996 5.50086 5.54114 Beta virt. eigenvalues -- 5.56206 5.58517 5.59363 5.60609 5.65539 Beta virt. eigenvalues -- 5.70764 5.73170 5.75132 5.80941 5.83601 Beta virt. eigenvalues -- 5.85825 5.89188 5.90300 5.92201 5.93081 Beta virt. eigenvalues -- 5.94760 5.97198 5.99409 6.02327 6.05141 Beta virt. eigenvalues -- 6.07950 6.14943 6.23474 6.25973 6.30192 Beta virt. eigenvalues -- 6.30790 6.33988 6.38801 6.41816 6.44653 Beta virt. eigenvalues -- 6.46989 6.47664 6.49539 6.50183 6.54305 Beta virt. eigenvalues -- 6.55381 6.56465 6.56913 6.61295 6.63784 Beta virt. eigenvalues -- 6.66119 6.66353 6.68122 6.71023 6.72735 Beta virt. eigenvalues -- 6.79603 6.80067 6.83523 6.88656 6.90114 Beta virt. eigenvalues -- 6.92759 6.95869 6.96281 6.98015 7.01055 Beta virt. eigenvalues -- 7.03835 7.07825 7.08797 7.09771 7.14295 Beta virt. eigenvalues -- 7.17015 7.20574 7.22218 7.27819 7.30473 Beta virt. eigenvalues -- 7.40109 7.41682 7.45198 7.49872 7.62615 Beta virt. eigenvalues -- 7.69886 7.76810 7.84500 7.93168 8.17974 Beta virt. eigenvalues -- 8.34714 8.37108 13.53226 15.00731 15.15878 Beta virt. eigenvalues -- 15.35483 17.04197 17.19209 17.39280 17.92536 Beta virt. eigenvalues -- 18.96377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.394941 0.305820 -0.033936 -0.014011 0.026810 0.004531 2 C 0.305820 6.176301 0.371004 0.526839 -0.327189 -0.195936 3 H -0.033936 0.371004 0.415120 -0.000596 -0.002223 0.011173 4 H -0.014011 0.526839 -0.000596 0.410848 -0.117547 -0.055692 5 C 0.026810 -0.327189 -0.002223 -0.117547 6.473033 0.515600 6 H 0.004531 -0.195936 0.011173 -0.055692 0.515600 0.685998 7 C -0.029790 0.131975 -0.002665 0.034644 -0.236973 -0.196604 8 H 0.015553 -0.041678 -0.041252 0.001347 -0.161649 -0.029224 9 C 0.003865 -0.007587 -0.001935 0.007861 -0.074608 -0.040752 10 H -0.006461 -0.006156 0.002307 -0.002030 0.005033 0.009420 11 H 0.003110 0.027272 -0.002407 0.004284 -0.134253 -0.056841 12 C -0.002773 0.006767 0.000966 0.000031 -0.023724 0.007229 13 H -0.000027 0.000353 -0.000040 0.000025 0.005569 0.001734 14 H -0.000701 -0.000958 0.000846 -0.000091 0.006322 0.001337 15 H -0.000528 0.000213 0.000154 0.000061 0.004112 0.000304 16 O -0.006824 0.082210 0.004975 0.016652 -0.368211 -0.063865 17 O 0.006739 0.011766 0.009689 -0.003022 -0.084162 -0.001361 18 H -0.001485 0.005415 0.002082 0.000711 0.036173 0.002914 19 O 0.001874 0.011922 0.004426 -0.002751 0.062283 0.059792 20 O 0.000344 -0.004776 -0.001452 -0.000037 0.025249 0.004748 7 8 9 10 11 12 1 H -0.029790 0.015553 0.003865 -0.006461 0.003110 -0.002773 2 C 0.131975 -0.041678 -0.007587 -0.006156 0.027272 0.006767 3 H -0.002665 -0.041252 -0.001935 0.002307 -0.002407 0.000966 4 H 0.034644 0.001347 0.007861 -0.002030 0.004284 0.000031 5 C -0.236973 -0.161649 -0.074608 0.005033 -0.134253 -0.023724 6 H -0.196604 -0.029224 -0.040752 0.009420 -0.056841 0.007229 7 C 5.672101 0.246428 -0.185126 -0.010592 -0.052148 0.023875 8 H 0.246428 0.734388 -0.076877 0.001847 0.021203 -0.018319 9 C -0.185126 -0.076877 6.100571 0.362362 0.529790 0.001002 10 H -0.010592 0.001847 0.362362 0.388258 -0.037192 -0.029301 11 H -0.052148 0.021203 0.529790 -0.037192 0.553196 -0.041883 12 C 0.023875 -0.018319 0.001002 -0.029301 -0.041883 5.859254 13 H -0.004367 -0.002959 -0.006816 0.002942 -0.011673 0.387145 14 H 0.004354 -0.011788 0.014987 -0.000317 -0.005653 0.371986 15 H -0.022024 -0.007862 -0.023142 -0.001688 -0.009645 0.431909 16 O 0.104971 0.047636 -0.000151 0.000855 0.009837 -0.002510 17 O -0.017094 -0.035588 0.006578 0.001388 -0.000943 0.003023 18 H -0.004682 -0.012345 -0.004159 0.000139 -0.000741 0.001548 19 O -0.132279 -0.078244 0.047502 -0.009653 0.006434 0.014199 20 O -0.152912 0.067938 -0.009545 -0.001151 -0.000871 0.004922 13 14 15 16 17 18 1 H -0.000027 -0.000701 -0.000528 -0.006824 0.006739 -0.001485 2 C 0.000353 -0.000958 0.000213 0.082210 0.011766 0.005415 3 H -0.000040 0.000846 0.000154 0.004975 0.009689 0.002082 4 H 0.000025 -0.000091 0.000061 0.016652 -0.003022 0.000711 5 C 0.005569 0.006322 0.004112 -0.368211 -0.084162 0.036173 6 H 0.001734 0.001337 0.000304 -0.063865 -0.001361 0.002914 7 C -0.004367 0.004354 -0.022024 0.104971 -0.017094 -0.004682 8 H -0.002959 -0.011788 -0.007862 0.047636 -0.035588 -0.012345 9 C -0.006816 0.014987 -0.023142 -0.000151 0.006578 -0.004159 10 H 0.002942 -0.000317 -0.001688 0.000855 0.001388 0.000139 11 H -0.011673 -0.005653 -0.009645 0.009837 -0.000943 -0.000741 12 C 0.387145 0.371986 0.431909 -0.002510 0.003023 0.001548 13 H 0.351846 0.009768 -0.007929 -0.000665 0.000524 0.000274 14 H 0.009768 0.354023 -0.004281 -0.000539 0.000638 0.000210 15 H -0.007929 -0.004281 0.387883 -0.000197 0.000144 0.000077 16 O -0.000665 -0.000539 -0.000197 8.825925 -0.150591 0.016657 17 O 0.000524 0.000638 0.000144 -0.150591 8.490003 0.168637 18 H 0.000274 0.000210 0.000077 0.016657 0.168637 0.531551 19 O -0.014360 -0.001331 0.004150 -0.017143 0.007778 -0.004024 20 O 0.002888 -0.001635 -0.001425 -0.015775 -0.001581 -0.007720 19 20 1 H 0.001874 0.000344 2 C 0.011922 -0.004776 3 H 0.004426 -0.001452 4 H -0.002751 -0.000037 5 C 0.062283 0.025249 6 H 0.059792 0.004748 7 C -0.132279 -0.152912 8 H -0.078244 0.067938 9 C 0.047502 -0.009545 10 H -0.009653 -0.001151 11 H 0.006434 -0.000871 12 C 0.014199 0.004922 13 H -0.014360 0.002888 14 H -0.001331 -0.001635 15 H 0.004150 -0.001425 16 O -0.017143 -0.015775 17 O 0.007778 -0.001581 18 H -0.004024 -0.007720 19 O 8.593738 -0.241489 20 O -0.241489 8.714461 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001095 -0.000146 -0.000691 -0.000132 -0.006255 0.001525 2 C -0.000146 -0.008247 0.004949 -0.006297 0.034502 0.008938 3 H -0.000691 0.004949 -0.001586 0.001886 -0.009548 -0.001062 4 H -0.000132 -0.006297 0.001886 -0.003446 0.016821 0.001923 5 C -0.006255 0.034502 -0.009548 0.016821 -0.029613 -0.053336 6 H 0.001525 0.008938 -0.001062 0.001923 -0.053336 0.005779 7 C 0.001847 -0.019609 0.004398 -0.009039 0.066186 0.015382 8 H 0.000555 -0.005379 0.001599 -0.001476 0.015197 0.006346 9 C 0.000406 -0.003976 -0.000046 0.000042 0.006431 0.004536 10 H 0.000673 0.002210 -0.000008 0.000167 -0.011943 0.000793 11 H 0.000108 -0.003014 0.000181 -0.000371 0.014325 0.002688 12 C 0.000120 0.000101 0.000068 -0.000048 -0.002778 0.000806 13 H 0.000016 0.000242 0.000024 0.000010 -0.001085 -0.000159 14 H 0.000056 0.000142 -0.000063 -0.000006 -0.001196 -0.000095 15 H -0.000090 -0.000504 -0.000073 0.000022 0.002552 -0.000050 16 O 0.000070 -0.000100 0.000047 -0.000045 -0.005640 0.003195 17 O 0.000141 -0.000158 0.000142 -0.000288 -0.004682 0.000833 18 H 0.000024 0.000582 -0.000004 0.000158 -0.001069 -0.000400 19 O 0.000344 0.002679 -0.000016 0.000280 -0.042798 0.007399 20 O -0.000204 -0.000495 -0.000116 0.000145 0.015236 -0.004125 7 8 9 10 11 12 1 H 0.001847 0.000555 0.000406 0.000673 0.000108 0.000120 2 C -0.019609 -0.005379 -0.003976 0.002210 -0.003014 0.000101 3 H 0.004398 0.001599 -0.000046 -0.000008 0.000181 0.000068 4 H -0.009039 -0.001476 0.000042 0.000167 -0.000371 -0.000048 5 C 0.066186 0.015197 0.006431 -0.011943 0.014325 -0.002778 6 H 0.015382 0.006346 0.004536 0.000793 0.002688 0.000806 7 C -0.045295 -0.004754 -0.025680 0.002656 -0.002115 0.004701 8 H -0.004754 0.005877 -0.008917 0.002221 -0.002958 0.001161 9 C -0.025680 -0.008917 0.024819 -0.002914 -0.005615 -0.002309 10 H 0.002656 0.002221 -0.002914 0.000659 0.004267 0.001315 11 H -0.002115 -0.002958 -0.005615 0.004267 -0.006580 0.000305 12 C 0.004701 0.001161 -0.002309 0.001315 0.000305 0.003985 13 H 0.002592 0.000749 -0.002561 0.000067 0.000930 0.003216 14 H -0.000807 0.000415 0.000865 -0.000737 0.001514 0.000051 15 H -0.009998 -0.001068 0.006426 -0.001138 -0.001983 -0.009220 16 O -0.002428 0.000008 0.000025 0.000326 -0.000328 0.000210 17 O 0.001513 0.000341 0.000389 0.000036 0.000015 0.000114 18 H 0.000522 0.000181 0.000244 -0.000033 0.000108 0.000117 19 O 0.006531 -0.010197 0.022368 0.001679 -0.002537 -0.006567 20 O 0.002082 0.001765 -0.005679 -0.000172 -0.000051 0.002051 13 14 15 16 17 18 1 H 0.000016 0.000056 -0.000090 0.000070 0.000141 0.000024 2 C 0.000242 0.000142 -0.000504 -0.000100 -0.000158 0.000582 3 H 0.000024 -0.000063 -0.000073 0.000047 0.000142 -0.000004 4 H 0.000010 -0.000006 0.000022 -0.000045 -0.000288 0.000158 5 C -0.001085 -0.001196 0.002552 -0.005640 -0.004682 -0.001069 6 H -0.000159 -0.000095 -0.000050 0.003195 0.000833 -0.000400 7 C 0.002592 -0.000807 -0.009998 -0.002428 0.001513 0.000522 8 H 0.000749 0.000415 -0.001068 0.000008 0.000341 0.000181 9 C -0.002561 0.000865 0.006426 0.000025 0.000389 0.000244 10 H 0.000067 -0.000737 -0.001138 0.000326 0.000036 -0.000033 11 H 0.000930 0.001514 -0.001983 -0.000328 0.000015 0.000108 12 C 0.003216 0.000051 -0.009220 0.000210 0.000114 0.000117 13 H 0.003195 0.000148 -0.005163 0.000013 -0.000003 0.000017 14 H 0.000148 -0.000276 -0.001489 0.000012 0.000012 0.000003 15 H -0.005163 -0.001489 0.019982 -0.000019 -0.000009 -0.000028 16 O 0.000013 0.000012 -0.000019 0.006214 0.001083 -0.000171 17 O -0.000003 0.000012 -0.000009 0.001083 0.000136 0.000159 18 H 0.000017 0.000003 -0.000028 -0.000171 0.000159 -0.000419 19 O -0.001866 0.001310 0.003551 0.006792 0.001081 -0.000635 20 O 0.000710 0.000203 -0.000706 -0.005826 -0.001728 -0.000864 19 20 1 H 0.000344 -0.000204 2 C 0.002679 -0.000495 3 H -0.000016 -0.000116 4 H 0.000280 0.000145 5 C -0.042798 0.015236 6 H 0.007399 -0.004125 7 C 0.006531 0.002082 8 H -0.010197 0.001765 9 C 0.022368 -0.005679 10 H 0.001679 -0.000172 11 H -0.002537 -0.000051 12 C -0.006567 0.002051 13 H -0.001866 0.000710 14 H 0.001310 0.000203 15 H 0.003551 -0.000706 16 O 0.006792 -0.005826 17 O 0.001081 -0.001728 18 H -0.000635 -0.000864 19 O 0.451396 -0.145114 20 O -0.145114 0.839889 Mulliken charges and spin densities: 1 2 1 H 0.332948 -0.000539 2 C -1.073577 0.006419 3 H 0.263762 0.000082 4 H 0.192473 0.000306 5 C 0.370354 0.001306 6 H 0.335495 0.000916 7 C 0.828905 -0.011313 8 H 0.381444 0.001666 9 C -0.643820 0.008854 10 H 0.329991 0.000125 11 H 0.199124 -0.001109 12 C -0.995348 -0.002602 13 H 0.285766 0.001093 14 H 0.262820 0.000061 15 H 0.249713 0.000996 16 O -0.483247 0.003438 17 O -0.412564 -0.000873 18 H 0.268766 -0.001509 19 O -0.312822 0.295681 20 O -0.380182 0.697002 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.284394 0.006269 5 C 0.705849 0.002222 7 C 1.210349 -0.009647 9 C -0.114705 0.007869 12 C -0.197049 -0.000451 16 O -0.483247 0.003438 17 O -0.143798 -0.002382 19 O -0.312822 0.295681 20 O -0.380182 0.697002 Electronic spatial extent (au): = 1356.0900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6659 Y= 2.7500 Z= 0.4566 Tot= 3.8572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8778 YY= -55.4645 ZZ= -53.7907 XY= 0.8892 XZ= 0.3669 YZ= -2.8167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8335 YY= 0.5798 ZZ= 2.2537 XY= 0.8892 XZ= 0.3669 YZ= -2.8167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2153 YYY= -4.3712 ZZZ= -1.1160 XYY= -9.9564 XXY= -1.9679 XXZ= -1.8165 XZZ= -3.0641 YZZ= -4.6117 YYZ= 3.2693 XYZ= 2.2211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.4863 YYYY= -570.4055 ZZZZ= -149.3380 XXXY= 2.8719 XXXZ= -2.5005 YYYX= 11.0206 YYYZ= -8.1898 ZZZX= -4.6174 ZZZY= -3.7481 XXYY= -243.3843 XXZZ= -199.2850 YYZZ= -117.3117 XXYZ= -5.2061 YYXZ= -5.5072 ZZXY= 2.8642 N-N= 5.078065800483D+02 E-N=-2.182143647155D+03 KE= 4.946816492608D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27540 -0.09827 -0.09186 2 C(13) 0.00258 2.90198 1.03550 0.96800 3 H(1) -0.00006 -0.28294 -0.10096 -0.09438 4 H(1) 0.00015 0.69041 0.24636 0.23030 5 C(13) 0.00993 11.16462 3.98381 3.72411 6 H(1) -0.00018 -0.78766 -0.28106 -0.26274 7 C(13) -0.00954 -10.72498 -3.82694 -3.57747 8 H(1) 0.00191 8.53826 3.04666 2.84806 9 C(13) 0.00180 2.02145 0.72130 0.67428 10 H(1) -0.00028 -1.24613 -0.44465 -0.41566 11 H(1) -0.00015 -0.68871 -0.24575 -0.22973 12 C(13) -0.00011 -0.11990 -0.04278 -0.03999 13 H(1) 0.00012 0.51868 0.18508 0.17301 14 H(1) 0.00007 0.31502 0.11241 0.10508 15 H(1) -0.00003 -0.11219 -0.04003 -0.03742 16 O(17) -0.00006 0.03873 0.01382 0.01292 17 O(17) 0.00001 -0.00691 -0.00247 -0.00231 18 H(1) 0.00011 0.49016 0.17490 0.16350 19 O(17) 0.04158 -25.20415 -8.99347 -8.40720 20 O(17) 0.04026 -24.40255 -8.70744 -8.13981 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001327 0.003037 -0.001710 2 Atom -0.003334 0.006475 -0.003141 3 Atom -0.001422 0.002045 -0.000623 4 Atom -0.000218 0.001670 -0.001452 5 Atom 0.008612 0.005869 -0.014482 6 Atom -0.003700 0.004503 -0.000803 7 Atom -0.004087 0.014062 -0.009975 8 Atom -0.009084 0.008314 0.000769 9 Atom -0.001310 0.007356 -0.006045 10 Atom -0.001525 0.003799 -0.002274 11 Atom -0.001043 0.004075 -0.003032 12 Atom 0.002353 0.000364 -0.002716 13 Atom 0.008425 -0.003531 -0.004894 14 Atom 0.001107 -0.000579 -0.000528 15 Atom 0.001595 -0.000020 -0.001575 16 Atom 0.008319 0.009378 -0.017697 17 Atom -0.000430 0.000858 -0.000427 18 Atom 0.009683 -0.007374 -0.002309 19 Atom 0.556589 -0.693929 0.137340 20 Atom 1.091630 -1.336222 0.244592 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000228 -0.000095 0.000293 2 Atom -0.003861 -0.001338 0.003639 3 Atom -0.001567 -0.000708 0.001694 4 Atom -0.001795 0.000175 0.000095 5 Atom -0.019606 0.005160 -0.004800 6 Atom -0.003941 0.002153 -0.005388 7 Atom -0.000846 0.000021 0.006402 8 Atom 0.000987 -0.000504 0.013643 9 Atom 0.008432 -0.001104 -0.000879 10 Atom 0.002251 0.000319 0.000963 11 Atom 0.005102 -0.001683 -0.003038 12 Atom 0.004708 0.001714 0.002451 13 Atom 0.003960 0.001971 0.000423 14 Atom 0.002952 0.002776 0.001933 15 Atom 0.002264 0.000462 0.000340 16 Atom -0.027704 -0.000032 -0.001936 17 Atom -0.002764 -0.004689 0.007586 18 Atom -0.009083 -0.013602 0.005847 19 Atom -0.391014 1.173806 -0.274296 20 Atom -0.683580 2.119413 -0.537069 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.931 -0.332 -0.310 0.1956 -0.0508 0.9794 1 H(1) Bbb -0.0013 -0.706 -0.252 -0.236 0.9792 0.0641 -0.1923 Bcc 0.0031 1.637 0.584 0.546 -0.0530 0.9967 0.0623 Baa -0.0047 -0.629 -0.224 -0.210 0.9435 0.2590 0.2066 2 C(13) Bbb -0.0044 -0.585 -0.209 -0.195 -0.1074 -0.3508 0.9303 Bcc 0.0090 1.214 0.433 0.405 -0.3134 0.8999 0.3031 Baa -0.0020 -1.083 -0.386 -0.361 0.9408 0.3303 0.0757 3 H(1) Bbb -0.0014 -0.769 -0.274 -0.257 0.0707 -0.4099 0.9094 Bcc 0.0035 1.852 0.661 0.618 -0.3314 0.8502 0.4090 Baa -0.0016 -0.848 -0.303 -0.283 -0.4876 -0.2925 0.8226 4 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 0.7035 0.4264 0.5686 Bcc 0.0028 1.469 0.524 0.490 -0.5171 0.8559 -0.0021 Baa -0.0156 -2.100 -0.749 -0.700 -0.1213 0.1096 0.9866 5 C(13) Bbb -0.0124 -1.666 -0.594 -0.556 0.6817 0.7317 0.0026 Bcc 0.0281 3.766 1.344 1.256 0.7216 -0.6728 0.1634 Baa -0.0053 -2.821 -1.006 -0.941 0.9257 0.3780 0.0098 6 H(1) Bbb -0.0041 -2.190 -0.782 -0.731 -0.1949 0.4547 0.8691 Bcc 0.0094 5.011 1.788 1.671 -0.3241 0.8064 -0.4946 Baa -0.0116 -1.554 -0.555 -0.518 -0.0301 -0.2430 0.9695 7 C(13) Bbb -0.0041 -0.552 -0.197 -0.184 0.9987 0.0327 0.0392 Bcc 0.0157 2.106 0.751 0.702 -0.0412 0.9695 0.2417 Baa -0.0104 -5.541 -1.977 -1.848 0.6113 -0.4873 0.6236 8 H(1) Bbb -0.0083 -4.440 -1.584 -1.481 0.7912 0.3590 -0.4950 Bcc 0.0187 9.980 3.561 3.329 0.0173 0.7960 0.6050 Baa -0.0068 -0.913 -0.326 -0.305 0.7124 -0.3878 0.5849 9 C(13) Bbb -0.0058 -0.777 -0.277 -0.259 -0.4699 0.3554 0.8080 Bcc 0.0126 1.690 0.603 0.564 0.5213 0.8504 -0.0710 Baa -0.0024 -1.297 -0.463 -0.433 0.2873 -0.2468 0.9255 10 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 0.8956 -0.2734 -0.3509 Bcc 0.0048 2.544 0.908 0.849 0.3397 0.9297 0.1425 Baa -0.0043 -2.298 -0.820 -0.767 0.5942 -0.5680 -0.5694 11 H(1) Bbb -0.0040 -2.123 -0.758 -0.708 0.6309 -0.1099 0.7680 Bcc 0.0083 4.422 1.578 1.475 0.4988 0.8156 -0.2931 Baa -0.0043 -0.578 -0.206 -0.193 0.2799 -0.6522 0.7045 12 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 -0.6232 0.4348 0.6501 Bcc 0.0070 0.943 0.336 0.314 0.7303 0.6210 0.2847 Baa -0.0052 -2.785 -0.994 -0.929 -0.2116 0.2603 0.9421 13 H(1) Bbb -0.0047 -2.492 -0.889 -0.831 -0.2328 0.9227 -0.3072 Bcc 0.0099 5.277 1.883 1.760 0.9492 0.2843 0.1347 Baa -0.0028 -1.516 -0.541 -0.506 0.6898 -0.6740 -0.2644 14 H(1) Bbb -0.0025 -1.310 -0.467 -0.437 -0.2024 -0.5302 0.8234 Bcc 0.0053 2.826 1.008 0.943 0.6952 0.5144 0.5021 Baa -0.0016 -0.879 -0.314 -0.293 0.1143 -0.3531 0.9286 15 H(1) Bbb -0.0016 -0.860 -0.307 -0.287 -0.5732 0.7400 0.3519 Bcc 0.0033 1.739 0.621 0.580 0.8114 0.5725 0.1178 Baa -0.0198 1.432 0.511 0.478 0.5834 0.5912 0.5570 16 O(17) Bbb -0.0168 1.216 0.434 0.406 -0.4125 -0.3751 0.8302 Bcc 0.0366 -2.648 -0.945 -0.883 -0.6997 0.7140 -0.0251 Baa -0.0078 0.567 0.202 0.189 0.2674 -0.5837 0.7666 17 O(17) Bbb -0.0025 0.183 0.065 0.061 0.8580 0.5064 0.0863 Bcc 0.0104 -0.750 -0.268 -0.250 -0.4386 0.6347 0.6363 Baa -0.0113 -6.035 -2.153 -2.013 0.4834 0.8581 0.1730 18 H(1) Bbb -0.0112 -5.950 -2.123 -1.985 0.3814 -0.3843 0.8408 Bcc 0.0225 11.985 4.277 3.998 0.7880 -0.3404 -0.5130 Baa -0.8665 62.701 22.373 20.915 0.6370 0.4585 -0.6196 19 O(17) Bbb -0.7700 55.719 19.882 18.586 -0.1632 0.8658 0.4729 Bcc 1.6365 -118.419 -42.255 -39.500 0.7533 -0.2001 0.6264 Baa -1.5215 110.092 39.283 36.723 0.4657 0.8302 -0.3065 20 O(17) Bbb -1.4820 107.239 38.266 35.771 -0.4554 0.5218 0.7213 Bcc 3.0035 -217.331 -77.549 -72.494 0.7587 -0.1964 0.6211 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002358309 -0.003030969 0.000511485 2 6 0.000207664 -0.001160176 -0.000544932 3 1 0.000742110 -0.000364478 -0.003624394 4 1 0.003535844 -0.001582412 0.001267312 5 6 -0.003240367 -0.003049887 0.001035989 6 1 0.000260177 -0.000046682 0.003455421 7 6 0.000336465 -0.004492555 -0.002646630 8 1 0.000148422 0.000914230 -0.002564086 9 6 -0.000842599 -0.000408732 0.000345646 10 1 0.000113133 -0.003673080 -0.001075039 11 1 -0.000864382 -0.000543373 0.003810351 12 6 -0.000718917 0.000424766 -0.000102653 13 1 -0.001067516 0.003588927 0.001128246 14 1 -0.000109222 0.000330471 -0.004100156 15 1 -0.003653364 -0.002162110 0.000599734 16 8 0.003192524 0.001580147 0.015581553 17 8 0.008824890 -0.005184112 -0.015136387 18 1 -0.004219818 0.010267326 -0.000705317 19 8 -0.011731514 -0.007530584 0.010983395 20 8 0.011444779 0.016123282 -0.008219537 ------------------------------------------------------------------- Cartesian Forces: Max 0.016123282 RMS 0.005297509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021382241 RMS 0.003901387 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 0.00315 0.00360 0.00385 0.00554 Eigenvalues --- 0.00738 0.01300 0.03443 0.03746 0.03815 Eigenvalues --- 0.04560 0.04804 0.04894 0.05427 0.05447 Eigenvalues --- 0.05548 0.05774 0.07706 0.07792 0.08473 Eigenvalues --- 0.12303 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16813 0.17466 Eigenvalues --- 0.19236 0.20372 0.21930 0.25000 0.25000 Eigenvalues --- 0.28215 0.29046 0.29358 0.29537 0.33846 Eigenvalues --- 0.33849 0.34010 0.34158 0.34170 0.34276 Eigenvalues --- 0.34292 0.34314 0.34320 0.34360 0.35487 Eigenvalues --- 0.37474 0.41046 0.51344 0.61233 RFO step: Lambda=-3.90437022D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05274045 RMS(Int)= 0.00279228 Iteration 2 RMS(Cart)= 0.00258354 RMS(Int)= 0.00001417 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06868 -0.00383 0.00000 -0.01106 -0.01106 2.05761 R2 2.06804 -0.00363 0.00000 -0.01045 -0.01045 2.05759 R3 2.06794 -0.00406 0.00000 -0.01170 -0.01170 2.05624 R4 2.89263 -0.00687 0.00000 -0.02310 -0.02310 2.86952 R5 2.07585 -0.00337 0.00000 -0.00984 -0.00984 2.06601 R6 2.91670 -0.00749 0.00000 -0.02618 -0.02618 2.89052 R7 2.70157 -0.01025 0.00000 -0.02474 -0.02474 2.67682 R8 2.06727 -0.00268 0.00000 -0.00772 -0.00772 2.05955 R9 2.88895 -0.00739 0.00000 -0.02469 -0.02469 2.86426 R10 2.78191 -0.00891 0.00000 -0.02483 -0.02483 2.75708 R11 2.07065 -0.00381 0.00000 -0.01101 -0.01101 2.05963 R12 2.07591 -0.00392 0.00000 -0.01146 -0.01146 2.06445 R13 2.89906 -0.00642 0.00000 -0.02180 -0.02180 2.87726 R14 2.06840 -0.00388 0.00000 -0.01119 -0.01119 2.05721 R15 2.07313 -0.00407 0.00000 -0.01185 -0.01185 2.06128 R16 2.07044 -0.00428 0.00000 -0.01237 -0.01237 2.05807 R17 2.75138 -0.01721 0.00000 -0.04544 -0.04544 2.70593 R18 1.85233 -0.01108 0.00000 -0.02142 -0.02142 1.83091 R19 2.49977 -0.02138 0.00000 -0.03470 -0.03470 2.46508 A1 1.90080 0.00064 0.00000 0.00224 0.00222 1.90302 A2 1.88819 0.00044 0.00000 0.00360 0.00360 1.89179 A3 1.94581 -0.00056 0.00000 -0.00390 -0.00391 1.94190 A4 1.88866 0.00064 0.00000 0.00478 0.00478 1.89344 A5 1.94023 -0.00096 0.00000 -0.00634 -0.00636 1.93387 A6 1.89858 -0.00013 0.00000 0.00014 0.00015 1.89873 A7 1.92400 0.00032 0.00000 0.00340 0.00339 1.92739 A8 1.97155 -0.00121 0.00000 -0.01036 -0.01040 1.96115 A9 1.94864 0.00049 0.00000 -0.00042 -0.00050 1.94814 A10 1.89680 0.00027 0.00000 0.00142 0.00143 1.89823 A11 1.76119 0.00038 0.00000 0.01265 0.01264 1.77384 A12 1.94972 -0.00005 0.00000 -0.00389 -0.00394 1.94578 A13 1.92273 0.00041 0.00000 0.00101 0.00098 1.92371 A14 1.99890 -0.00170 0.00000 -0.01121 -0.01122 1.98768 A15 1.89837 0.00063 0.00000 0.00313 0.00312 1.90149 A16 1.94392 0.00045 0.00000 0.00043 0.00041 1.94433 A17 1.85117 -0.00003 0.00000 0.00711 0.00710 1.85827 A18 1.84051 0.00037 0.00000 0.00110 0.00110 1.84161 A19 1.88384 0.00022 0.00000 -0.00130 -0.00130 1.88255 A20 1.89881 0.00022 0.00000 -0.00087 -0.00086 1.89795 A21 1.98145 -0.00146 0.00000 -0.00780 -0.00780 1.97365 A22 1.86117 -0.00008 0.00000 0.00375 0.00374 1.86491 A23 1.91075 0.00054 0.00000 0.00285 0.00283 1.91358 A24 1.92359 0.00063 0.00000 0.00395 0.00393 1.92753 A25 1.94592 -0.00052 0.00000 -0.00354 -0.00355 1.94237 A26 1.93955 -0.00063 0.00000 -0.00415 -0.00416 1.93539 A27 1.92662 -0.00015 0.00000 -0.00026 -0.00026 1.92636 A28 1.88467 0.00048 0.00000 0.00176 0.00175 1.88642 A29 1.88415 0.00041 0.00000 0.00303 0.00303 1.88718 A30 1.88059 0.00048 0.00000 0.00364 0.00364 1.88423 A31 1.90404 -0.00386 0.00000 -0.01519 -0.01519 1.88884 A32 1.73151 -0.00071 0.00000 -0.00435 -0.00435 1.72717 A33 1.97668 -0.00275 0.00000 -0.01083 -0.01083 1.96585 D1 -0.97062 0.00029 0.00000 0.00790 0.00791 -0.96271 D2 1.15512 0.00003 0.00000 0.00498 0.00498 1.16010 D3 -2.91326 -0.00062 0.00000 -0.00909 -0.00908 -2.92234 D4 -3.09515 0.00054 0.00000 0.01220 0.01220 -3.08295 D5 -0.96941 0.00028 0.00000 0.00928 0.00927 -0.96014 D6 1.24539 -0.00037 0.00000 -0.00479 -0.00479 1.24060 D7 1.11011 0.00041 0.00000 0.01006 0.01006 1.12018 D8 -3.04733 0.00015 0.00000 0.00714 0.00714 -3.04020 D9 -0.83253 -0.00049 0.00000 -0.00693 -0.00693 -0.83945 D10 1.05243 -0.00024 0.00000 0.01043 0.01045 1.06288 D11 -1.15492 0.00015 0.00000 0.01790 0.01791 -1.13701 D12 3.07452 0.00031 0.00000 0.02133 0.02135 3.09586 D13 -3.08978 -0.00045 0.00000 0.00882 0.00883 -3.08095 D14 0.98606 -0.00006 0.00000 0.01629 0.01629 1.00235 D15 -1.06769 0.00010 0.00000 0.01972 0.01973 -1.04796 D16 -1.16180 0.00012 0.00000 0.02268 0.02267 -1.13913 D17 2.91404 0.00052 0.00000 0.03015 0.03013 2.94416 D18 0.86029 0.00067 0.00000 0.03358 0.03356 0.89385 D19 -1.13525 0.00091 0.00000 0.02271 0.02273 -1.11252 D20 3.10420 0.00013 0.00000 0.01208 0.01207 3.11627 D21 1.09135 -0.00036 0.00000 0.00529 0.00528 1.09663 D22 0.97037 -0.00008 0.00000 0.00060 0.00060 0.97097 D23 -1.04275 -0.00021 0.00000 -0.00268 -0.00267 -1.04542 D24 3.09176 -0.00019 0.00000 -0.00175 -0.00175 3.09001 D25 -1.22598 0.00036 0.00000 0.00796 0.00795 -1.21803 D26 3.04409 0.00023 0.00000 0.00468 0.00468 3.04877 D27 0.89541 0.00025 0.00000 0.00561 0.00561 0.90101 D28 3.05679 -0.00003 0.00000 -0.00123 -0.00123 3.05556 D29 1.04367 -0.00016 0.00000 -0.00451 -0.00450 1.03917 D30 -1.10501 -0.00013 0.00000 -0.00358 -0.00358 -1.10859 D31 -1.45653 -0.00097 0.00000 -0.02511 -0.02512 -1.48166 D32 0.61119 -0.00018 0.00000 -0.01846 -0.01846 0.59273 D33 2.67487 0.00050 0.00000 -0.01412 -0.01411 2.66076 D34 1.06605 -0.00007 0.00000 -0.00112 -0.00112 1.06493 D35 -1.03749 0.00010 0.00000 0.00189 0.00189 -1.03560 D36 -3.12300 0.00000 0.00000 0.00019 0.00019 -3.12281 D37 -3.11084 -0.00038 0.00000 -0.00596 -0.00597 -3.11681 D38 1.06880 -0.00021 0.00000 -0.00295 -0.00296 1.06585 D39 -1.01671 -0.00031 0.00000 -0.00465 -0.00466 -1.02137 D40 -1.06897 0.00020 0.00000 0.00260 0.00261 -1.06636 D41 3.11068 0.00038 0.00000 0.00561 0.00562 3.11630 D42 1.02516 0.00028 0.00000 0.00391 0.00392 1.02908 D43 -1.72371 0.00162 0.00000 0.17192 0.17192 -1.55179 Item Value Threshold Converged? Maximum Force 0.021382 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.287794 0.001800 NO RMS Displacement 0.052881 0.001200 NO Predicted change in Energy=-2.041960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328125 2.786296 -0.084562 2 6 0 -1.097067 2.045011 0.127103 3 1 0 -1.188970 1.926671 1.205575 4 1 0 -2.044571 2.412594 -0.261629 5 6 0 -0.778715 0.716577 -0.536008 6 1 0 -0.629116 0.852505 -1.610447 7 6 0 0.467748 0.055245 0.054455 8 1 0 0.319968 -0.147631 1.115028 9 6 0 1.747095 0.831277 -0.187201 10 1 0 1.605722 1.838921 0.203403 11 1 0 1.900930 0.927896 -1.264451 12 6 0 2.964570 0.194293 0.468736 13 1 0 3.145559 -0.805934 0.078982 14 1 0 2.829195 0.117616 1.548367 15 1 0 3.853259 0.796018 0.283645 16 8 0 -1.891803 -0.159167 -0.511131 17 8 0 -2.192365 -0.462598 0.855611 18 1 0 -1.619526 -1.235867 0.967994 19 8 0 0.668172 -1.238191 -0.590125 20 8 0 -0.026246 -2.190594 -0.031256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088842 0.000000 3 H 1.773263 1.088831 0.000000 4 H 1.765557 1.088114 1.766596 0.000000 5 C 2.165772 1.518486 2.160034 2.134045 0.000000 6 H 2.481627 2.158733 3.065493 2.501340 1.093286 7 C 2.848048 2.532408 2.751731 3.459588 1.529600 8 H 3.235269 2.791355 2.566674 3.747129 2.163303 9 C 2.852924 3.108247 3.429313 4.108872 2.552359 10 H 2.172604 2.711709 2.970244 3.724244 2.737138 11 H 3.132806 3.488890 4.079958 4.333239 2.784920 12 C 4.226874 4.476469 4.560259 5.526824 3.910815 13 H 4.999734 5.111759 5.246377 6.116566 4.253960 14 H 4.444883 4.598954 4.419936 5.683010 4.209559 15 H 4.645509 5.107859 5.249038 6.139628 4.704607 16 O 3.361964 2.428445 2.791374 2.588347 1.416514 17 O 3.861946 2.831697 2.614935 3.088171 2.307697 18 H 4.353549 3.426985 3.200542 3.873487 2.604040 19 O 4.176685 3.796038 4.085323 4.560166 2.432598 20 O 4.986322 4.371737 4.453487 5.031505 3.045099 6 7 8 9 10 6 H 0.000000 7 C 2.147238 0.000000 8 H 3.054381 1.089868 0.000000 9 C 2.769921 1.515702 2.165814 0.000000 10 H 3.042626 2.121007 2.535865 1.089910 0.000000 11 H 2.554708 2.134255 3.052559 1.092460 1.752629 12 C 4.203668 2.534776 2.743816 1.522579 2.149807 13 H 4.455644 2.812988 3.080701 2.169565 3.062978 14 H 4.741106 2.795013 2.560148 2.166206 2.503738 15 H 4.866463 3.473177 3.750442 2.158440 2.479013 16 O 1.956107 2.435845 2.745261 3.785167 4.090916 17 O 3.202294 2.825989 2.545254 4.275619 4.488634 18 H 3.462740 2.618823 2.228792 4.116029 4.521189 19 O 2.663649 1.458983 2.053805 2.368358 3.313202 20 O 3.481055 2.301123 2.368022 3.507244 4.353777 11 12 13 14 15 11 H 0.000000 12 C 2.161815 0.000000 13 H 2.521920 1.088631 0.000000 14 H 3.070859 1.090783 1.764120 0.000000 15 H 2.495111 1.089082 1.763228 1.763082 0.000000 16 O 4.016718 4.966834 5.112882 5.158097 5.877907 17 O 4.814894 5.212980 5.405041 5.102217 6.201680 18 H 4.696732 4.827893 4.866335 4.686135 5.877777 19 O 2.581926 2.906311 2.602306 3.328870 3.878950 20 O 3.867785 3.857805 3.462627 3.997072 4.906075 16 17 18 19 20 16 O 0.000000 17 O 1.431919 0.000000 18 H 1.849657 0.968876 0.000000 19 O 2.779210 3.297631 2.767906 0.000000 20 O 2.799514 2.909394 2.109157 1.304462 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.368285 2.778727 -0.111002 2 6 0 -1.126554 2.029571 0.111192 3 1 0 -1.214749 1.923026 1.191202 4 1 0 -2.079767 2.379390 -0.279967 5 6 0 -0.791242 0.697714 -0.536513 6 1 0 -0.645591 0.822684 -1.612823 7 6 0 0.465327 0.060736 0.059280 8 1 0 0.322388 -0.131314 1.122529 9 6 0 1.733417 0.851276 -0.194386 10 1 0 1.578955 1.861532 0.184331 11 1 0 1.883840 0.936968 -1.273042 12 6 0 2.960793 0.239036 0.466643 13 1 0 3.154767 -0.763250 0.088604 14 1 0 2.828559 0.173564 1.547400 15 1 0 3.840768 0.850620 0.272454 16 8 0 -1.892135 -0.192860 -0.498753 17 8 0 -2.185871 -0.483845 0.872174 18 1 0 -1.602240 -1.247764 0.992678 19 8 0 0.682277 -1.237525 -0.570071 20 8 0 0.002093 -2.192543 0.001692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1640542 1.2826305 0.9181243 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3447180310 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3323056704 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.004447 -0.000834 -0.006942 Ang= 0.95 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) = -497.864399488 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000558643 0.000140963 -0.000002406 2 6 0.000281390 0.001297631 -0.000146247 3 1 0.000036552 0.000280139 -0.000140697 4 1 0.000010067 0.000170548 0.000247803 5 6 -0.001992609 -0.000407697 -0.001848935 6 1 0.000725797 0.000288793 0.000097241 7 6 0.002636323 -0.001373404 -0.003798101 8 1 0.000873462 0.000237824 0.000224122 9 6 0.000402692 0.001142951 0.001194536 10 1 0.000528124 -0.000244017 -0.000190118 11 1 -0.000166238 0.000121371 -0.000031407 12 6 0.000479691 0.000390261 -0.000222782 13 1 0.000190566 -0.000041973 0.000099540 14 1 0.000076083 -0.000039081 0.000026839 15 1 0.000200988 -0.000313870 0.000189096 16 8 -0.000701894 0.000992477 0.005110828 17 8 0.002266342 -0.001232388 -0.005309243 18 1 -0.003242075 -0.002888225 0.001913181 19 8 -0.003799764 -0.001410929 0.003814047 20 8 0.001753146 0.002888629 -0.001227298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309243 RMS 0.001670547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012323331 RMS 0.001797175 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= -1.24D-03 DEPred=-2.04D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4385D-01 Trust test= 6.10D-01 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00315 0.00359 0.00385 0.00728 Eigenvalues --- 0.00884 0.01356 0.03490 0.03867 0.03925 Eigenvalues --- 0.04625 0.04816 0.05036 0.05466 0.05507 Eigenvalues --- 0.05564 0.05790 0.07617 0.07687 0.08398 Eigenvalues --- 0.12238 0.15407 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16149 0.16644 0.17259 Eigenvalues --- 0.19159 0.19916 0.21630 0.22159 0.25154 Eigenvalues --- 0.28461 0.29141 0.29447 0.31091 0.33772 Eigenvalues --- 0.33848 0.33915 0.34063 0.34187 0.34212 Eigenvalues --- 0.34298 0.34305 0.34324 0.34361 0.35013 Eigenvalues --- 0.36681 0.42966 0.50920 0.57306 RFO step: Lambda=-3.46531512D-03 EMin= 2.37421935D-03 Quartic linear search produced a step of -0.26946. Iteration 1 RMS(Cart)= 0.07735441 RMS(Int)= 0.02233438 Iteration 2 RMS(Cart)= 0.03530546 RMS(Int)= 0.00383014 Iteration 3 RMS(Cart)= 0.00397212 RMS(Int)= 0.00003245 Iteration 4 RMS(Cart)= 0.00004377 RMS(Int)= 0.00001727 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 -0.00030 0.00298 -0.01497 -0.01199 2.04563 R2 2.05759 -0.00017 0.00282 -0.01390 -0.01108 2.04651 R3 2.05624 -0.00004 0.00315 -0.01522 -0.01206 2.04418 R4 2.86952 0.00168 0.00623 -0.02550 -0.01927 2.85025 R5 2.06601 0.00004 0.00265 -0.01263 -0.00998 2.05603 R6 2.89052 0.00203 0.00705 -0.02833 -0.02128 2.86924 R7 2.67682 0.00328 0.00667 -0.02590 -0.01923 2.65759 R8 2.05955 0.00006 0.00208 -0.00986 -0.00778 2.05178 R9 2.86426 0.00180 0.00665 -0.02726 -0.02061 2.84365 R10 2.75708 -0.00273 0.00669 -0.03799 -0.03130 2.72578 R11 2.05963 -0.00036 0.00297 -0.01505 -0.01208 2.04755 R12 2.06445 0.00002 0.00309 -0.01477 -0.01168 2.05277 R13 2.87726 0.00080 0.00588 -0.02608 -0.02020 2.85705 R14 2.05721 0.00003 0.00301 -0.01439 -0.01138 2.04584 R15 2.06128 0.00002 0.00319 -0.01527 -0.01208 2.04920 R16 2.05807 -0.00004 0.00333 -0.01609 -0.01275 2.04531 R17 2.70593 -0.00216 0.01224 -0.06318 -0.05093 2.65500 R18 1.83091 0.00061 0.00577 -0.02682 -0.02105 1.80986 R19 2.46508 -0.00357 0.00935 -0.04941 -0.04006 2.42502 A1 1.90302 -0.00027 -0.00060 0.00226 0.00166 1.90468 A2 1.89179 -0.00039 -0.00097 0.00232 0.00135 1.89314 A3 1.94190 0.00043 0.00105 -0.00288 -0.00183 1.94007 A4 1.89344 -0.00027 -0.00129 0.00458 0.00330 1.89673 A5 1.93387 0.00024 0.00171 -0.00681 -0.00510 1.92878 A6 1.89873 0.00023 -0.00004 0.00091 0.00087 1.89960 A7 1.92739 0.00010 -0.00091 -0.00263 -0.00361 1.92378 A8 1.96115 -0.00082 0.00280 -0.01213 -0.00937 1.95178 A9 1.94814 0.00000 0.00014 0.00524 0.00543 1.95356 A10 1.89823 -0.00028 -0.00039 -0.00498 -0.00544 1.89279 A11 1.77384 -0.00086 -0.00341 0.00664 0.00326 1.77710 A12 1.94578 0.00186 0.00106 0.00936 0.01046 1.95624 A13 1.92371 0.00031 -0.00026 0.00042 0.00014 1.92385 A14 1.98768 0.00084 0.00302 -0.00728 -0.00428 1.98340 A15 1.90149 -0.00125 -0.00084 0.00204 0.00120 1.90269 A16 1.94433 -0.00099 -0.00011 -0.00558 -0.00569 1.93863 A17 1.85827 -0.00057 -0.00191 -0.00110 -0.00300 1.85527 A18 1.84161 0.00158 -0.00030 0.01260 0.01232 1.85392 A19 1.88255 0.00024 0.00035 0.00137 0.00172 1.88427 A20 1.89795 -0.00033 0.00023 -0.00287 -0.00264 1.89532 A21 1.97365 0.00050 0.00210 -0.00788 -0.00577 1.96787 A22 1.86491 0.00000 -0.00101 0.00331 0.00230 1.86721 A23 1.91358 -0.00041 -0.00076 0.00202 0.00126 1.91483 A24 1.92753 -0.00002 -0.00106 0.00457 0.00350 1.93102 A25 1.94237 0.00019 0.00096 -0.00374 -0.00279 1.93959 A26 1.93539 -0.00002 0.00112 -0.00558 -0.00446 1.93093 A27 1.92636 0.00054 0.00007 0.00235 0.00242 1.92879 A28 1.88642 -0.00014 -0.00047 0.00127 0.00078 1.88720 A29 1.88718 -0.00035 -0.00082 0.00245 0.00163 1.88881 A30 1.88423 -0.00025 -0.00098 0.00363 0.00266 1.88688 A31 1.88884 0.01232 0.00409 0.01785 0.02194 1.91078 A32 1.72717 0.00561 0.00117 0.02083 0.02200 1.74917 A33 1.96585 -0.00108 0.00292 -0.01727 -0.01435 1.95150 D1 -0.96271 0.00012 -0.00213 0.02187 0.01973 -0.94299 D2 1.16010 -0.00073 -0.00134 0.00522 0.00390 1.16400 D3 -2.92234 0.00112 0.00245 0.01236 0.01480 -2.90754 D4 -3.08295 0.00000 -0.00329 0.02565 0.02235 -3.06060 D5 -0.96014 -0.00085 -0.00250 0.00901 0.00653 -0.95362 D6 1.24060 0.00099 0.00129 0.01614 0.01743 1.25803 D7 1.12018 0.00005 -0.00271 0.02355 0.02083 1.14101 D8 -3.04020 -0.00080 -0.00192 0.00691 0.00501 -3.03519 D9 -0.83945 0.00104 0.00187 0.01405 0.01591 -0.82354 D10 1.06288 0.00012 -0.00282 -0.06406 -0.06691 0.99597 D11 -1.13701 0.00053 -0.00483 -0.05125 -0.05611 -1.19311 D12 3.09586 -0.00112 -0.00575 -0.06397 -0.06975 3.02612 D13 -3.08095 -0.00050 -0.00238 -0.07899 -0.08135 3.12089 D14 1.00235 -0.00009 -0.00439 -0.06618 -0.07055 0.93181 D15 -1.04796 -0.00174 -0.00532 -0.07889 -0.08419 -1.13215 D16 -1.13913 -0.00072 -0.00611 -0.06898 -0.07509 -1.21422 D17 2.94416 -0.00031 -0.00812 -0.05617 -0.06428 2.87988 D18 0.89385 -0.00196 -0.00904 -0.06889 -0.07792 0.81592 D19 -1.11252 -0.00152 -0.00613 -0.04140 -0.04756 -1.16007 D20 3.11627 -0.00116 -0.00325 -0.04435 -0.04759 3.06868 D21 1.09663 -0.00115 -0.00142 -0.04608 -0.04748 1.04915 D22 0.97097 0.00016 -0.00016 0.00316 0.00301 0.97397 D23 -1.04542 0.00020 0.00072 0.00003 0.00076 -1.04466 D24 3.09001 0.00013 0.00047 0.00163 0.00211 3.09211 D25 -1.21803 -0.00013 -0.00214 0.01297 0.01082 -1.20721 D26 3.04877 -0.00009 -0.00126 0.00984 0.00857 3.05734 D27 0.90101 -0.00015 -0.00151 0.01144 0.00991 0.91093 D28 3.05556 0.00014 0.00033 0.00992 0.01025 3.06581 D29 1.03917 0.00018 0.00121 0.00679 0.00801 1.04718 D30 -1.10859 0.00012 0.00096 0.00839 0.00935 -1.09924 D31 -1.48166 0.00060 0.00677 -0.02339 -0.01659 -1.49825 D32 0.59273 -0.00001 0.00497 -0.02243 -0.01746 0.57527 D33 2.66076 -0.00064 0.00380 -0.02322 -0.01943 2.64133 D34 1.06493 -0.00019 0.00030 -0.00404 -0.00374 1.06119 D35 -1.03560 -0.00012 -0.00051 0.00063 0.00012 -1.03549 D36 -3.12281 -0.00015 -0.00005 -0.00184 -0.00190 -3.12471 D37 -3.11681 0.00016 0.00161 -0.00610 -0.00449 -3.12130 D38 1.06585 0.00023 0.00080 -0.00143 -0.00064 1.06520 D39 -1.02137 0.00021 0.00125 -0.00391 -0.00265 -1.02402 D40 -1.06636 -0.00009 -0.00070 0.00188 0.00119 -1.06517 D41 3.11630 -0.00003 -0.00151 0.00655 0.00504 3.12133 D42 1.02908 -0.00005 -0.00106 0.00408 0.00303 1.03211 D43 -1.55179 -0.00646 -0.04633 -0.36446 -0.41079 -1.96258 Item Value Threshold Converged? Maximum Force 0.012323 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.569056 0.001800 NO RMS Displacement 0.102925 0.001200 NO Predicted change in Energy=-2.409643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.316372 2.784601 -0.046837 2 6 0 -1.077398 2.042274 0.157105 3 1 0 -1.164859 1.908676 1.228235 4 1 0 -2.021874 2.405886 -0.224856 5 6 0 -0.752825 0.731211 -0.514234 6 1 0 -0.585407 0.884798 -1.578254 7 6 0 0.486494 0.084867 0.078792 8 1 0 0.358372 -0.062788 1.146800 9 6 0 1.757543 0.834826 -0.215158 10 1 0 1.634034 1.852304 0.136262 11 1 0 1.888948 0.884918 -1.292293 12 6 0 2.968910 0.212165 0.441110 13 1 0 3.125805 -0.799946 0.090312 14 1 0 2.846263 0.180787 1.518087 15 1 0 3.858051 0.788497 0.220398 16 8 0 -1.854266 -0.143195 -0.519190 17 8 0 -2.152375 -0.528685 0.798557 18 1 0 -1.920657 -1.457191 0.760531 19 8 0 0.651715 -1.228384 -0.494494 20 8 0 -0.024388 -2.114683 0.141216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082498 0.000000 3 H 1.764365 1.082967 0.000000 4 H 1.756090 1.081731 1.758741 0.000000 5 C 2.150665 1.508287 2.142988 2.121028 0.000000 6 H 2.454968 2.143193 3.043103 2.491752 1.088006 7 C 2.819387 2.506658 2.715597 3.430924 1.518338 8 H 3.160328 2.733536 2.492696 3.693422 2.150402 9 C 2.851505 3.103772 3.431759 4.092959 2.530243 10 H 2.169514 2.718159 3.004894 3.715175 2.716080 11 H 3.165974 3.498491 4.089851 4.329814 2.758254 12 C 4.201023 4.450008 4.537153 5.492162 3.877293 13 H 4.971556 5.074405 5.200124 6.072502 4.213512 14 H 4.385328 4.551101 4.377067 5.629181 4.169740 15 H 4.634831 5.092605 5.244059 6.114549 4.669384 16 O 3.340692 2.416024 2.781897 2.571485 1.406336 17 O 3.881168 2.859522 2.664684 3.110645 2.295539 18 H 4.606340 3.649858 3.481241 3.988056 2.788899 19 O 4.152305 3.756543 4.013587 4.519811 2.411044 20 O 4.911578 4.288283 4.320845 4.955755 3.009875 6 7 8 9 10 6 H 0.000000 7 C 2.129475 0.000000 8 H 3.035550 1.085753 0.000000 9 C 2.711079 1.504797 2.149028 0.000000 10 H 2.966742 2.108077 2.513181 1.083518 0.000000 11 H 2.490825 2.118215 3.031499 1.086277 1.744015 12 C 4.142878 2.511946 2.718180 1.511888 2.136558 13 H 4.404040 2.783701 3.052581 2.153586 3.043340 14 H 4.675396 2.765734 2.527209 2.148771 2.484534 15 H 4.794658 3.447107 3.718959 2.145690 2.466782 16 O 1.946379 2.426675 2.770877 3.754215 4.071839 17 O 3.178452 2.803237 2.577244 4.263126 4.521575 18 H 3.568994 2.938892 2.699544 4.442350 4.896764 19 O 2.677787 1.442422 2.034333 2.357481 3.294456 20 O 3.502600 2.258963 2.316890 3.464373 4.299694 11 12 13 14 15 11 H 0.000000 12 C 2.150256 0.000000 13 H 2.506028 1.082610 0.000000 14 H 3.051310 1.084392 1.754572 0.000000 15 H 2.484934 1.082333 1.753926 1.754145 0.000000 16 O 3.958075 4.930668 5.060032 5.133268 5.834861 17 O 4.764685 5.186925 5.332389 5.099751 6.180167 18 H 4.920635 5.176548 5.133025 5.097096 6.223209 19 O 2.575514 2.884429 2.578115 3.294281 3.854798 20 O 3.835806 3.803155 3.413918 3.924996 4.848510 16 17 18 19 20 16 O 0.000000 17 O 1.404966 0.000000 18 H 1.835396 0.957738 0.000000 19 O 2.730968 3.166146 2.871331 0.000000 20 O 2.769722 2.734194 2.100401 1.283265 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281460 2.781122 0.022289 2 6 0 -1.054630 2.046330 0.206925 3 1 0 -1.141010 1.882492 1.273937 4 1 0 -1.993844 2.437407 -0.160606 5 6 0 -0.755033 0.750381 -0.504192 6 1 0 -0.588338 0.932603 -1.563798 7 6 0 0.474729 0.065370 0.064839 8 1 0 0.347441 -0.111720 1.128463 9 6 0 1.757692 0.801647 -0.211415 10 1 0 1.653009 1.810215 0.170479 11 1 0 1.886538 0.881446 -1.287068 12 6 0 2.960118 0.138908 0.421635 13 1 0 3.098277 -0.864892 0.040398 14 1 0 2.840354 0.077664 1.497652 15 1 0 3.858444 0.706086 0.214841 16 8 0 -1.871524 -0.104317 -0.531025 17 8 0 -2.172119 -0.523586 0.775798 18 1 0 -1.956704 -1.454418 0.709399 19 8 0 0.615272 -1.232924 -0.547747 20 8 0 -0.074125 -2.125902 0.063882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2316939 1.3080365 0.9315803 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 518.2474173105 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 = 518.2350816827 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.011308 0.000241 0.014107 Ang= -2.07 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) = -497.861206421 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002258820 0.003327983 -0.000288336 2 6 -0.000939548 0.001679803 0.000591825 3 1 -0.000623296 0.000386354 0.004312822 4 1 -0.003743586 0.002123425 -0.001065147 5 6 0.000754561 -0.000362173 -0.001410948 6 1 -0.000048270 0.000515681 -0.003678852 7 6 0.001549155 0.001862596 0.001973027 8 1 -0.001118382 -0.000775052 0.002644530 9 6 0.000807322 0.001603237 -0.000465345 10 1 0.000097619 0.003975269 0.000853809 11 1 0.001040497 0.000773967 -0.004297572 12 6 0.001327071 0.000118228 -0.000014025 13 1 0.001245796 -0.003923104 -0.000983682 14 1 0.000145083 -0.000365608 0.004371165 15 1 0.004166512 0.001903171 -0.000529094 16 8 -0.002769856 0.000028418 -0.013461179 17 8 -0.010994053 0.005718540 0.011829557 18 1 0.005064842 -0.005204705 0.002643063 19 8 0.006484093 0.005860870 -0.006858609 20 8 -0.004704379 -0.019246902 0.003832993 ------------------------------------------------------------------- Cartesian Forces: Max 0.019246902 RMS 0.004595950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023233713 RMS 0.004919274 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.19D-03 DEPred=-2.41D-03 R=-1.33D+00 Trust test=-1.33D+00 RLast= 4.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75366. Iteration 1 RMS(Cart)= 0.06019162 RMS(Int)= 0.01271584 Iteration 2 RMS(Cart)= 0.02201697 RMS(Int)= 0.00133267 Iteration 3 RMS(Cart)= 0.00128348 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000309 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04563 0.00392 0.00903 0.00000 0.00903 2.05466 R2 2.04651 0.00427 0.00835 0.00000 0.00835 2.05486 R3 2.04418 0.00436 0.00909 0.00000 0.00909 2.05327 R4 2.85025 0.00877 0.01453 0.00000 0.01453 2.86478 R5 2.05603 0.00366 0.00752 0.00000 0.00752 2.06355 R6 2.86924 0.01272 0.01604 0.00000 0.01604 2.88528 R7 2.65759 0.00647 0.01450 0.00000 0.01450 2.67209 R8 2.05178 0.00284 0.00586 0.00000 0.00586 2.05764 R9 2.84365 0.00970 0.01553 0.00000 0.01553 2.85919 R10 2.72578 0.01359 0.02359 0.00000 0.02359 2.74937 R11 2.04755 0.00400 0.00910 0.00000 0.00910 2.05666 R12 2.05277 0.00442 0.00881 0.00000 0.00881 2.06157 R13 2.85705 0.00769 0.01523 0.00000 0.01523 2.87228 R14 2.04584 0.00417 0.00858 0.00000 0.00858 2.05441 R15 2.04920 0.00434 0.00910 0.00000 0.00910 2.05831 R16 2.04531 0.00454 0.00961 0.00000 0.00961 2.05492 R17 2.65500 0.01469 0.03839 0.00000 0.03839 2.69339 R18 1.80986 0.00617 0.01586 0.00000 0.01586 1.82572 R19 2.42502 0.01767 0.03019 0.00000 0.03019 2.45521 A1 1.90468 -0.00095 -0.00125 0.00000 -0.00125 1.90343 A2 1.89314 -0.00090 -0.00102 0.00000 -0.00102 1.89212 A3 1.94007 0.00094 0.00138 0.00000 0.00138 1.94145 A4 1.89673 -0.00091 -0.00248 0.00000 -0.00248 1.89425 A5 1.92878 0.00100 0.00384 0.00000 0.00384 1.93262 A6 1.89960 0.00074 -0.00066 0.00000 -0.00066 1.89894 A7 1.92378 0.00032 0.00272 0.00000 0.00274 1.92651 A8 1.95178 0.00325 0.00706 0.00000 0.00707 1.95885 A9 1.95356 -0.00553 -0.00409 0.00000 -0.00410 1.94947 A10 1.89279 -0.00315 0.00410 0.00000 0.00412 1.89691 A11 1.77710 0.00139 -0.00246 0.00000 -0.00246 1.77464 A12 1.95624 0.00348 -0.00788 0.00000 -0.00789 1.94835 A13 1.92385 -0.00003 -0.00011 0.00000 -0.00010 1.92375 A14 1.98340 -0.00158 0.00323 0.00000 0.00323 1.98663 A15 1.90269 0.00410 -0.00090 0.00000 -0.00090 1.90178 A16 1.93863 0.00066 0.00429 0.00000 0.00429 1.94293 A17 1.85527 0.00110 0.00226 0.00000 0.00225 1.85753 A18 1.85392 -0.00409 -0.00928 0.00000 -0.00929 1.84464 A19 1.88427 -0.00020 -0.00130 0.00000 -0.00130 1.88297 A20 1.89532 -0.00019 0.00199 0.00000 0.00199 1.89731 A21 1.96787 0.00185 0.00435 0.00000 0.00435 1.97222 A22 1.86721 0.00001 -0.00173 0.00000 -0.00173 1.86548 A23 1.91483 -0.00075 -0.00095 0.00000 -0.00095 1.91389 A24 1.93102 -0.00079 -0.00264 0.00000 -0.00263 1.92839 A25 1.93959 0.00072 0.00210 0.00000 0.00210 1.94169 A26 1.93093 0.00064 0.00336 0.00000 0.00336 1.93429 A27 1.92879 0.00078 -0.00183 0.00000 -0.00183 1.92696 A28 1.88720 -0.00068 -0.00059 0.00000 -0.00059 1.88661 A29 1.88881 -0.00081 -0.00123 0.00000 -0.00123 1.88758 A30 1.88688 -0.00075 -0.00200 0.00000 -0.00200 1.88488 A31 1.91078 -0.00426 -0.01654 0.00000 -0.01654 1.89425 A32 1.74917 0.00320 -0.01658 0.00000 -0.01658 1.73259 A33 1.95150 0.02323 0.01082 0.00000 0.01082 1.96231 D1 -0.94299 0.00017 -0.01487 0.00000 -0.01486 -0.95785 D2 1.16400 -0.00144 -0.00294 0.00000 -0.00294 1.16106 D3 -2.90754 0.00142 -0.01116 0.00000 -0.01116 -2.91870 D4 -3.06060 0.00006 -0.01684 0.00000 -0.01684 -3.07745 D5 -0.95362 -0.00155 -0.00492 0.00000 -0.00492 -0.95854 D6 1.25803 0.00131 -0.01314 0.00000 -0.01313 1.24490 D7 1.14101 0.00011 -0.01570 0.00000 -0.01570 1.12531 D8 -3.03519 -0.00150 -0.00377 0.00000 -0.00378 -3.03897 D9 -0.82354 0.00136 -0.01199 0.00000 -0.01199 -0.83553 D10 0.99597 -0.00024 0.05043 0.00000 0.05043 1.04640 D11 -1.19311 0.00011 0.04229 0.00000 0.04229 -1.15082 D12 3.02612 0.00345 0.05257 0.00000 0.05257 3.07869 D13 3.12089 0.00011 0.06131 0.00000 0.06131 -3.10099 D14 0.93181 0.00046 0.05317 0.00000 0.05316 0.98497 D15 -1.13215 0.00380 0.06345 0.00000 0.06344 -1.06871 D16 -1.21422 0.00178 0.05659 0.00000 0.05659 -1.15763 D17 2.87988 0.00213 0.04845 0.00000 0.04845 2.92833 D18 0.81592 0.00548 0.05873 0.00000 0.05873 0.87465 D19 -1.16007 0.00473 0.03584 0.00000 0.03585 -1.12423 D20 3.06868 0.00605 0.03586 0.00000 0.03586 3.10455 D21 1.04915 0.00745 0.03578 0.00000 0.03578 1.08493 D22 0.97397 -0.00082 -0.00227 0.00000 -0.00227 0.97170 D23 -1.04466 -0.00063 -0.00058 0.00000 -0.00058 -1.04524 D24 3.09211 -0.00073 -0.00159 0.00000 -0.00159 3.09052 D25 -1.20721 -0.00009 -0.00815 0.00000 -0.00815 -1.21536 D26 3.05734 0.00011 -0.00646 0.00000 -0.00646 3.05088 D27 0.91093 0.00001 -0.00747 0.00000 -0.00747 0.90346 D28 3.06581 0.00058 -0.00773 0.00000 -0.00773 3.05808 D29 1.04718 0.00078 -0.00604 0.00000 -0.00604 1.04114 D30 -1.09924 0.00068 -0.00705 0.00000 -0.00705 -1.10628 D31 -1.49825 -0.00293 0.01251 0.00000 0.01250 -1.48575 D32 0.57527 -0.00021 0.01316 0.00000 0.01316 0.58843 D33 2.64133 -0.00091 0.01464 0.00000 0.01465 2.65597 D34 1.06119 0.00004 0.00282 0.00000 0.00282 1.06401 D35 -1.03549 0.00000 -0.00009 0.00000 -0.00009 -1.03557 D36 -3.12471 0.00001 0.00143 0.00000 0.00143 -3.12328 D37 -3.12130 0.00048 0.00339 0.00000 0.00339 -3.11791 D38 1.06520 0.00044 0.00048 0.00000 0.00048 1.06569 D39 -1.02402 0.00045 0.00200 0.00000 0.00200 -1.02202 D40 -1.06517 -0.00045 -0.00089 0.00000 -0.00090 -1.06607 D41 3.12133 -0.00049 -0.00380 0.00000 -0.00380 3.11754 D42 1.03211 -0.00048 -0.00228 0.00000 -0.00228 1.02983 D43 -1.96258 0.00768 0.30960 0.00000 0.30960 -1.65298 Item Value Threshold Converged? Maximum Force 0.023234 0.000450 NO RMS Force 0.004919 0.000300 NO Maximum Displacement 0.438299 0.001800 NO RMS Displacement 0.077109 0.001200 NO Predicted change in Energy=-7.515590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.324793 2.786852 -0.075711 2 6 0 -1.092100 2.045544 0.133766 3 1 0 -1.183418 1.923523 1.210419 4 1 0 -2.038583 2.412415 -0.253724 5 6 0 -0.772315 0.721242 -0.531169 6 1 0 -0.617788 0.861406 -1.603040 7 6 0 0.471961 0.063281 0.060490 8 1 0 0.328490 -0.125889 1.123145 9 6 0 1.749682 0.832709 -0.193728 10 1 0 1.612896 1.843000 0.187159 11 1 0 1.898470 0.917719 -1.271123 12 6 0 2.965213 0.198951 0.462831 13 1 0 3.140080 -0.804457 0.082720 14 1 0 2.832496 0.133566 1.541945 15 1 0 3.854341 0.794285 0.269156 16 8 0 -1.882841 -0.153890 -0.514097 17 8 0 -2.183558 -0.477810 0.840919 18 1 0 -1.688719 -1.304110 0.916909 19 8 0 0.663454 -1.235555 -0.566485 20 8 0 -0.027257 -2.171846 0.011705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087279 0.000000 3 H 1.771073 1.087387 0.000000 4 H 1.763226 1.086542 1.764663 0.000000 5 C 2.162050 1.515974 2.155832 2.130839 0.000000 6 H 2.475060 2.154913 3.059997 2.498988 1.091986 7 C 2.840986 2.526069 2.742830 3.452534 1.526826 8 H 3.216844 2.777060 2.548249 3.733870 2.160128 9 C 2.852376 3.107080 3.429954 4.104878 2.546912 10 H 2.171312 2.713093 2.978744 3.721815 2.731953 11 H 3.140950 3.491305 4.082613 4.332390 2.778350 12 C 4.220355 4.469897 4.554578 5.518228 3.902556 13 H 4.992790 5.102593 5.235095 6.105736 4.243990 14 H 4.430035 4.587056 4.409243 5.669655 4.199742 15 H 4.642673 5.104043 5.247873 6.133375 4.695934 16 O 3.356733 2.425389 2.789049 2.584177 1.414007 17 O 3.866941 2.838778 2.627397 3.093972 2.304768 18 H 4.425105 3.491339 3.280106 3.912204 2.653069 19 O 4.171001 3.786546 4.067936 4.550440 2.427290 20 O 4.968385 4.351456 4.421049 5.013116 3.036409 6 7 8 9 10 6 H 0.000000 7 C 2.142869 0.000000 8 H 3.049963 1.088854 0.000000 9 C 2.755340 1.513016 2.161678 0.000000 10 H 3.023952 2.117823 2.530274 1.088336 0.000000 11 H 2.538680 2.130301 3.047371 1.090937 1.750510 12 C 4.188623 2.529148 2.737488 1.519946 2.146545 13 H 4.442798 2.805766 3.073756 2.165628 3.058142 14 H 4.724949 2.787790 2.552011 2.161909 2.499007 15 H 4.848665 3.466756 3.742678 2.155302 2.476005 16 O 1.953710 2.433600 2.751605 3.777730 4.086503 17 O 3.196572 2.820219 2.552232 4.272977 4.497402 18 H 3.490916 2.696619 2.345181 4.197870 4.619253 19 O 2.667072 1.454903 2.049002 2.365704 3.308613 20 O 3.486652 2.290719 2.355376 3.496723 4.340493 11 12 13 14 15 11 H 0.000000 12 C 2.158973 0.000000 13 H 2.518010 1.087148 0.000000 14 H 3.066048 1.089209 1.761770 0.000000 15 H 2.492614 1.087419 1.760938 1.760882 0.000000 16 O 4.002468 4.958076 5.099918 5.152121 5.867519 17 O 4.803246 5.206803 5.387271 5.101570 6.196883 18 H 4.753097 4.911666 4.925731 4.785287 5.962244 19 O 2.580381 2.900930 2.596342 3.320349 3.873022 20 O 3.859985 3.844356 3.450626 3.979290 4.891934 16 17 18 19 20 16 O 0.000000 17 O 1.425279 0.000000 18 H 1.846203 0.966132 0.000000 19 O 2.767013 3.265033 2.781704 0.000000 20 O 2.791381 2.864784 2.081542 1.299241 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.345887 2.780698 -0.076201 2 6 0 -1.108165 2.035014 0.136078 3 1 0 -1.195862 1.913541 1.213094 4 1 0 -2.057869 2.395806 -0.249233 5 6 0 -0.782223 0.711979 -0.528390 6 1 0 -0.631414 0.851979 -1.600812 7 6 0 0.467563 0.062097 0.060580 8 1 0 0.328080 -0.126851 1.123805 9 6 0 1.739956 0.838917 -0.197841 10 1 0 1.598130 1.848756 0.182402 11 1 0 1.885341 0.923724 -1.275716 12 6 0 2.961025 0.213130 0.456082 13 1 0 3.140892 -0.789596 0.076505 14 1 0 2.831598 0.148047 1.535613 15 1 0 3.846041 0.813591 0.259422 16 8 0 -1.887426 -0.169782 -0.507458 17 8 0 -2.182558 -0.494124 0.848684 18 1 0 -1.682567 -1.317362 0.924170 19 8 0 0.665166 -1.236204 -0.565609 20 8 0 -0.018360 -2.176034 0.015371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1803796 1.2891182 0.9214110 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.5561466086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.5437343166 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003189 0.000059 0.003600 Ang= -0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.008137 -0.000174 -0.010519 Ang= 1.52 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) = -497.864896936 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000126101 0.000921972 -0.000076240 2 6 0.000018233 0.001335635 0.000029862 3 1 -0.000123418 0.000285310 0.000944820 4 1 -0.000895009 0.000647206 -0.000086242 5 6 -0.001274221 -0.000399598 -0.001710068 6 1 0.000529895 0.000356722 -0.000846199 7 6 0.002186529 -0.000434817 -0.002224331 8 1 0.000136914 -0.000086278 0.000729286 9 6 0.000529087 0.001183583 0.000726367 10 1 0.000375106 0.000760537 0.000099805 11 1 0.000163374 0.000332540 -0.001063966 12 6 0.000673601 0.000335477 -0.000172898 13 1 0.000472756 -0.000977978 -0.000189274 14 1 0.000081624 -0.000149483 0.001079028 15 1 0.001161445 0.000235481 0.000042769 16 8 -0.001203830 0.000540339 0.001082488 17 8 -0.001521195 0.000196626 -0.001733806 18 1 0.000055458 -0.002878125 0.002186773 19 8 -0.001367701 0.000203725 0.001832811 20 8 -0.000124751 -0.002408874 -0.000650984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878125 RMS 0.001021869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006655964 RMS 0.001372442 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00315 0.00359 0.00385 0.00744 Eigenvalues --- 0.01128 0.03091 0.03501 0.03880 0.04071 Eigenvalues --- 0.04633 0.04824 0.05390 0.05474 0.05522 Eigenvalues --- 0.05564 0.05792 0.07595 0.07677 0.08385 Eigenvalues --- 0.12230 0.15507 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16052 0.16889 0.17237 Eigenvalues --- 0.19315 0.20505 0.21952 0.23590 0.28399 Eigenvalues --- 0.29127 0.29441 0.30584 0.31952 0.33848 Eigenvalues --- 0.33887 0.34037 0.34152 0.34209 0.34266 Eigenvalues --- 0.34303 0.34318 0.34355 0.34809 0.35640 Eigenvalues --- 0.37324 0.42458 0.51837 0.57905 RFO step: Lambda=-6.84685656D-04 EMin= 2.51649513D-03 Quartic linear search produced a step of 0.03105. Iteration 1 RMS(Cart)= 0.03690369 RMS(Int)= 0.00073768 Iteration 2 RMS(Cart)= 0.00077527 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00073 -0.00009 0.00129 0.00120 2.05586 R2 2.05486 0.00091 -0.00008 0.00182 0.00173 2.05659 R3 2.05327 0.00103 -0.00009 0.00200 0.00191 2.05517 R4 2.86478 0.00333 -0.00015 0.00859 0.00844 2.87321 R5 2.06355 0.00095 -0.00008 0.00192 0.00185 2.06540 R6 2.88528 0.00401 -0.00016 0.01132 0.01116 2.89644 R7 2.67209 0.00344 -0.00015 0.00549 0.00534 2.67743 R8 2.05764 0.00071 -0.00006 0.00138 0.00133 2.05896 R9 2.85919 0.00371 -0.00016 0.00958 0.00943 2.86861 R10 2.74937 0.00126 -0.00024 0.00239 0.00215 2.75152 R11 2.05666 0.00069 -0.00009 0.00122 0.00113 2.05778 R12 2.06157 0.00110 -0.00009 0.00224 0.00215 2.06372 R13 2.87228 0.00247 -0.00015 0.00623 0.00608 2.87836 R14 2.05441 0.00104 -0.00009 0.00206 0.00197 2.05638 R15 2.05831 0.00107 -0.00009 0.00211 0.00201 2.06032 R16 2.05492 0.00107 -0.00010 0.00208 0.00198 2.05691 R17 2.69339 0.00135 -0.00039 0.00075 0.00036 2.69375 R18 1.82572 0.00266 -0.00016 0.00297 0.00281 1.82853 R19 2.45521 0.00151 -0.00031 0.00031 0.00001 2.45522 A1 1.90343 -0.00042 0.00001 -0.00149 -0.00149 1.90194 A2 1.89212 -0.00052 0.00001 -0.00304 -0.00303 1.88909 A3 1.94145 0.00057 -0.00001 0.00302 0.00300 1.94445 A4 1.89425 -0.00041 0.00003 -0.00222 -0.00220 1.89205 A5 1.93262 0.00038 -0.00004 0.00188 0.00184 1.93446 A6 1.89894 0.00035 0.00001 0.00163 0.00164 1.90058 A7 1.92651 -0.00017 -0.00003 -0.00542 -0.00545 1.92106 A8 1.95885 0.00062 -0.00007 0.00478 0.00466 1.96351 A9 1.94947 -0.00062 0.00004 0.00033 0.00031 1.94978 A10 1.89691 -0.00065 -0.00004 -0.00815 -0.00817 1.88873 A11 1.77464 -0.00005 0.00002 -0.00167 -0.00162 1.77302 A12 1.94835 0.00076 0.00008 0.00890 0.00895 1.95731 A13 1.92375 -0.00009 0.00000 -0.00156 -0.00156 1.92219 A14 1.98663 0.00081 -0.00003 0.00369 0.00365 1.99028 A15 1.90178 -0.00053 0.00001 0.00103 0.00102 1.90280 A16 1.94293 -0.00057 -0.00004 -0.00455 -0.00459 1.93833 A17 1.85753 -0.00010 -0.00002 -0.00213 -0.00214 1.85538 A18 1.84464 0.00043 0.00009 0.00348 0.00357 1.84820 A19 1.88297 0.00009 0.00001 0.00259 0.00260 1.88557 A20 1.89731 -0.00027 -0.00002 -0.00060 -0.00062 1.89669 A21 1.97222 0.00085 -0.00004 0.00373 0.00368 1.97591 A22 1.86548 0.00001 0.00002 -0.00256 -0.00255 1.86293 A23 1.91389 -0.00047 0.00001 -0.00219 -0.00219 1.91169 A24 1.92839 -0.00023 0.00003 -0.00121 -0.00119 1.92720 A25 1.94169 0.00033 -0.00002 0.00151 0.00148 1.94317 A26 1.93429 0.00013 -0.00003 0.00042 0.00039 1.93468 A27 1.92696 0.00060 0.00002 0.00338 0.00340 1.93036 A28 1.88661 -0.00028 0.00001 -0.00167 -0.00166 1.88495 A29 1.88758 -0.00047 0.00001 -0.00222 -0.00221 1.88537 A30 1.88488 -0.00037 0.00002 -0.00167 -0.00165 1.88323 A31 1.89425 0.00666 0.00017 0.01999 0.02016 1.91440 A32 1.73259 0.00424 0.00017 0.02222 0.02239 1.75498 A33 1.96231 0.00488 -0.00011 0.01888 0.01877 1.98108 D1 -0.95785 0.00014 0.00015 0.01699 0.01715 -0.94071 D2 1.16106 -0.00038 0.00003 0.00601 0.00605 1.16710 D3 -2.91870 0.00065 0.00011 0.02199 0.02210 -2.89660 D4 -3.07745 0.00002 0.00017 0.01555 0.01572 -3.06173 D5 -0.95854 -0.00050 0.00005 0.00457 0.00462 -0.95392 D6 1.24490 0.00053 0.00013 0.02054 0.02067 1.26557 D7 1.12531 0.00007 0.00016 0.01612 0.01629 1.14159 D8 -3.03897 -0.00045 0.00004 0.00514 0.00518 -3.03378 D9 -0.83553 0.00058 0.00012 0.02112 0.02124 -0.81430 D10 1.04640 0.00020 -0.00051 0.03305 0.03255 1.07895 D11 -1.15082 0.00040 -0.00043 0.03756 0.03714 -1.11368 D12 3.07869 -0.00028 -0.00053 0.03019 0.02967 3.10836 D13 -3.10099 -0.00005 -0.00062 0.02364 0.02303 -3.07796 D14 0.98497 0.00015 -0.00054 0.02815 0.02762 1.01259 D15 -1.06871 -0.00053 -0.00064 0.02079 0.02015 -1.04856 D16 -1.15763 -0.00008 -0.00057 0.02171 0.02111 -1.13652 D17 2.92833 0.00013 -0.00049 0.02622 0.02571 2.95404 D18 0.87465 -0.00055 -0.00060 0.01886 0.01824 0.89289 D19 -1.12423 -0.00029 -0.00036 0.02640 0.02603 -1.09820 D20 3.10455 0.00021 -0.00036 0.03349 0.03313 3.13768 D21 1.08493 0.00066 -0.00036 0.04006 0.03971 1.12464 D22 0.97170 0.00000 0.00002 0.00358 0.00360 0.97530 D23 -1.04524 0.00009 0.00001 0.00554 0.00554 -1.03970 D24 3.09052 0.00001 0.00002 0.00499 0.00500 3.09553 D25 -1.21536 -0.00006 0.00008 0.00649 0.00657 -1.20879 D26 3.05088 0.00003 0.00007 0.00845 0.00851 3.05939 D27 0.90346 -0.00005 0.00008 0.00790 0.00798 0.91144 D28 3.05808 0.00010 0.00008 0.00929 0.00937 3.06745 D29 1.04114 0.00018 0.00006 0.01124 0.01131 1.05245 D30 -1.10628 0.00010 0.00007 0.01070 0.01078 -1.09551 D31 -1.48575 0.00050 -0.00013 -0.00309 -0.00322 -1.48897 D32 0.58843 0.00005 -0.00013 -0.00558 -0.00571 0.58272 D33 2.65597 -0.00043 -0.00015 -0.01012 -0.01027 2.64570 D34 1.06401 -0.00011 -0.00003 -0.00187 -0.00189 1.06212 D35 -1.03557 -0.00007 0.00000 -0.00104 -0.00104 -1.03661 D36 -3.12328 -0.00009 -0.00001 -0.00143 -0.00144 -3.12472 D37 -3.11791 0.00023 -0.00003 0.00236 0.00232 -3.11559 D38 1.06569 0.00027 0.00000 0.00318 0.00318 1.06887 D39 -1.02202 0.00026 -0.00002 0.00280 0.00278 -1.01924 D40 -1.06607 -0.00019 0.00001 -0.00283 -0.00282 -1.06889 D41 3.11754 -0.00015 0.00004 -0.00201 -0.00197 3.11557 D42 1.02983 -0.00016 0.00002 -0.00240 -0.00237 1.02746 D43 -1.65298 -0.00138 -0.00314 -0.06213 -0.06527 -1.71825 Item Value Threshold Converged? Maximum Force 0.006656 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.232184 0.001800 NO RMS Displacement 0.037035 0.001200 NO Predicted change in Energy=-3.493326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327780 2.791044 -0.112919 2 6 0 -1.087600 2.048861 0.122442 3 1 0 -1.160366 1.947537 1.203572 4 1 0 -2.042579 2.408316 -0.253824 5 6 0 -0.775241 0.709785 -0.526436 6 1 0 -0.624840 0.839807 -1.601165 7 6 0 0.481101 0.053961 0.057310 8 1 0 0.339507 -0.149391 1.118315 9 6 0 1.757133 0.840684 -0.181742 10 1 0 1.614982 1.843376 0.218478 11 1 0 1.904158 0.949697 -1.258369 12 6 0 2.983405 0.205167 0.460437 13 1 0 3.168252 -0.790224 0.061453 14 1 0 2.854639 0.117055 1.539490 15 1 0 3.868929 0.811103 0.277535 16 8 0 -1.893571 -0.159691 -0.498735 17 8 0 -2.240728 -0.452660 0.852419 18 1 0 -1.811586 -1.312812 0.963134 19 8 0 0.683265 -1.237950 -0.583115 20 8 0 0.014629 -2.202730 -0.026194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087914 0.000000 3 H 1.771398 1.088303 0.000000 4 H 1.762631 1.087551 1.764829 0.000000 5 C 2.168607 1.520439 2.161777 2.136696 0.000000 6 H 2.471932 2.155640 3.062745 2.507096 1.092964 7 C 2.859177 2.538640 2.755714 3.465365 1.532729 8 H 3.256896 2.803696 2.579534 3.754859 2.164729 9 C 2.855784 3.105596 3.414091 4.111018 2.559075 10 H 2.186830 2.712084 2.946831 3.730949 2.748288 11 H 3.111939 3.473532 4.055632 4.325900 2.787914 12 C 4.240218 4.481800 4.556198 5.533945 3.918670 13 H 5.007807 5.116288 5.247543 6.122321 4.259903 14 H 4.473083 4.613150 4.425355 5.696367 4.218460 15 H 4.656715 5.111094 5.238591 6.146491 4.714334 16 O 3.362647 2.431697 2.806394 2.583959 1.416834 17 O 3.887527 2.849593 2.655454 3.073796 2.323827 18 H 4.494576 3.540024 3.333433 3.921880 2.717302 19 O 4.180442 3.799593 4.091278 4.564419 2.433953 20 O 5.006251 4.394659 4.485271 5.054272 3.058902 6 7 8 9 10 6 H 0.000000 7 C 2.142709 0.000000 8 H 3.050255 1.089556 0.000000 9 C 2.772825 1.518004 2.163344 0.000000 10 H 3.055333 2.124539 2.531336 1.088932 0.000000 11 H 2.554490 2.135052 3.050370 1.092074 1.750247 12 C 4.203856 2.539075 2.747492 1.523161 2.148221 13 H 4.450714 2.816637 3.086976 2.170314 3.061560 14 H 4.742664 2.799021 2.564034 2.165825 2.502400 15 H 4.870760 3.478382 3.753169 2.161364 2.479789 16 O 1.955512 2.448244 2.757099 3.798535 4.103244 17 O 3.209617 2.880489 2.611568 4.327253 4.532125 18 H 3.552149 2.818687 2.450476 4.322504 4.717775 19 O 2.657939 1.456039 2.048901 2.373818 3.317412 20 O 3.485181 2.305911 2.373109 3.510397 4.357977 11 12 13 14 15 11 H 0.000000 12 C 2.161803 0.000000 13 H 2.523329 1.088191 0.000000 14 H 3.069971 1.090275 1.762413 0.000000 15 H 2.497706 1.088468 1.761217 1.761538 0.000000 16 O 4.028714 4.983776 5.131611 5.174596 5.895035 17 O 4.858201 5.279958 5.476919 5.172949 6.265421 18 H 4.884750 5.054592 5.087722 4.914302 6.103221 19 O 2.594677 2.908992 2.605972 3.325110 3.884301 20 O 3.876387 3.853364 3.456616 3.987283 4.902150 16 17 18 19 20 16 O 0.000000 17 O 1.425470 0.000000 18 H 1.863725 0.967617 0.000000 19 O 2.794611 3.350698 2.936115 0.000000 20 O 2.835230 2.986861 2.259598 1.299244 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.363520 2.783495 -0.139089 2 6 0 -1.115819 2.035731 0.102680 3 1 0 -1.189692 1.945093 1.184683 4 1 0 -2.073828 2.380902 -0.279214 5 6 0 -0.787807 0.693286 -0.531343 6 1 0 -0.636624 0.813520 -1.607102 7 6 0 0.474302 0.057213 0.061744 8 1 0 0.332740 -0.136393 1.124574 9 6 0 1.742312 0.855017 -0.183199 10 1 0 1.588610 1.860309 0.206079 11 1 0 1.890349 0.954188 -1.260639 12 6 0 2.974017 0.239546 0.468044 13 1 0 3.170333 -0.757975 0.080006 14 1 0 2.844010 0.161495 1.547722 15 1 0 3.853366 0.852983 0.280418 16 8 0 -1.896808 -0.187807 -0.496558 17 8 0 -2.243551 -0.470154 0.856962 18 1 0 -1.805441 -1.324427 0.977626 19 8 0 0.691603 -1.239166 -0.564540 20 8 0 0.032214 -2.205115 0.001309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1585330 1.2638434 0.9050545 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.3907336367 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.3782966911 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003297 0.002292 -0.002964 Ang= 0.57 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) = -497.864967565 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000187774 0.000152677 -0.000157288 2 6 -0.000035141 -0.000155907 0.000150318 3 1 0.000016546 0.000157806 0.000460497 4 1 -0.000400105 0.000025410 -0.000058597 5 6 0.000217176 0.000156731 0.000243029 6 1 -0.000329745 -0.000190425 -0.000308220 7 6 -0.000492965 -0.001289078 0.000320556 8 1 -0.000388931 -0.000129638 0.000741013 9 6 0.000019586 -0.000036552 -0.000069120 10 1 -0.000086519 0.000189615 0.000211629 11 1 0.000101774 0.000112536 -0.000422477 12 6 -0.000234220 -0.000144511 -0.000121479 13 1 0.000084953 -0.000338915 -0.000095981 14 1 -0.000014066 -0.000057923 0.000396033 15 1 0.000243278 0.000252088 -0.000089846 16 8 0.000072097 -0.000777093 -0.000112716 17 8 0.001802222 -0.000049703 -0.000681822 18 1 0.000222179 0.000320315 -0.000581186 19 8 0.000237161 0.001020334 -0.001151296 20 8 -0.001223053 0.000782231 0.001326954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802222 RMS 0.000509178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004533450 RMS 0.000912015 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 Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.06D-05 DEPred=-3.49D-04 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.38D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00315 0.00350 0.00382 0.00736 Eigenvalues --- 0.01274 0.03192 0.03477 0.03890 0.04142 Eigenvalues --- 0.04672 0.04812 0.05443 0.05462 0.05505 Eigenvalues --- 0.05542 0.05774 0.07595 0.07799 0.08415 Eigenvalues --- 0.12264 0.14682 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16027 0.16968 0.18470 Eigenvalues --- 0.19289 0.20473 0.21940 0.27862 0.28727 Eigenvalues --- 0.29063 0.29467 0.29794 0.32308 0.33850 Eigenvalues --- 0.33890 0.34035 0.34162 0.34199 0.34278 Eigenvalues --- 0.34300 0.34319 0.34360 0.34868 0.36745 Eigenvalues --- 0.40673 0.44574 0.51280 0.59407 RFO step: Lambda=-3.11872561D-04 EMin= 3.07590600D-03 Quartic linear search produced a step of -0.45375. Iteration 1 RMS(Cart)= 0.05329659 RMS(Int)= 0.00138962 Iteration 2 RMS(Cart)= 0.00159429 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00027 -0.00054 0.00132 0.00077 2.05663 R2 2.05659 0.00044 -0.00079 0.00204 0.00125 2.05785 R3 2.05517 0.00038 -0.00087 0.00206 0.00119 2.05636 R4 2.87321 0.00037 -0.00383 0.00753 0.00370 2.87691 R5 2.06540 0.00024 -0.00084 0.00184 0.00100 2.06640 R6 2.89644 -0.00119 -0.00506 0.00734 0.00227 2.89871 R7 2.67743 -0.00137 -0.00242 0.00216 -0.00027 2.67716 R8 2.05896 0.00080 -0.00060 0.00211 0.00151 2.06047 R9 2.86861 0.00012 -0.00428 0.00801 0.00374 2.87235 R10 2.75152 -0.00181 -0.00097 -0.00011 -0.00109 2.75043 R11 2.05778 0.00026 -0.00051 0.00126 0.00075 2.05854 R12 2.06372 0.00044 -0.00098 0.00237 0.00139 2.06511 R13 2.87836 0.00022 -0.00276 0.00536 0.00260 2.88096 R14 2.05638 0.00036 -0.00089 0.00208 0.00119 2.05757 R15 2.06032 0.00040 -0.00091 0.00216 0.00125 2.06157 R16 2.05691 0.00035 -0.00090 0.00208 0.00118 2.05809 R17 2.69375 -0.00175 -0.00016 -0.00240 -0.00257 2.69118 R18 1.82853 -0.00025 -0.00127 0.00188 0.00061 1.82914 R19 2.45522 0.00062 0.00000 0.00017 0.00016 2.45538 A1 1.90194 -0.00007 0.00067 -0.00140 -0.00073 1.90122 A2 1.88909 0.00009 0.00137 -0.00240 -0.00102 1.88807 A3 1.94445 -0.00015 -0.00136 0.00204 0.00068 1.94513 A4 1.89205 -0.00009 0.00100 -0.00195 -0.00095 1.89110 A5 1.93446 0.00031 -0.00083 0.00233 0.00150 1.93595 A6 1.90058 -0.00010 -0.00074 0.00116 0.00041 1.90099 A7 1.92106 -0.00048 0.00247 -0.00107 0.00139 1.92245 A8 1.96351 0.00053 -0.00212 0.00483 0.00273 1.96624 A9 1.94978 0.00173 -0.00014 0.00169 0.00159 1.95136 A10 1.88873 0.00095 0.00371 -0.00094 0.00275 1.89149 A11 1.77302 -0.00009 0.00073 -0.00173 -0.00101 1.77201 A12 1.95731 -0.00270 -0.00406 -0.00358 -0.00763 1.94968 A13 1.92219 -0.00022 0.00071 -0.00319 -0.00250 1.91970 A14 1.99028 0.00104 -0.00166 0.00591 0.00426 1.99454 A15 1.90280 -0.00173 -0.00046 -0.00407 -0.00454 1.89826 A16 1.93833 -0.00021 0.00208 -0.00118 0.00090 1.93924 A17 1.85538 -0.00006 0.00097 -0.00365 -0.00269 1.85269 A18 1.84820 0.00111 -0.00162 0.00576 0.00415 1.85235 A19 1.88557 -0.00002 -0.00118 0.00162 0.00044 1.88601 A20 1.89669 0.00016 0.00028 0.00014 0.00042 1.89711 A21 1.97591 -0.00023 -0.00167 0.00245 0.00078 1.97669 A22 1.86293 -0.00002 0.00116 -0.00178 -0.00062 1.86231 A23 1.91169 0.00012 0.00100 -0.00164 -0.00065 1.91105 A24 1.92720 0.00000 0.00054 -0.00098 -0.00044 1.92677 A25 1.94317 0.00007 -0.00067 0.00146 0.00079 1.94396 A26 1.93468 0.00007 -0.00017 0.00049 0.00032 1.93499 A27 1.93036 -0.00013 -0.00154 0.00245 0.00091 1.93126 A28 1.88495 -0.00005 0.00075 -0.00146 -0.00070 1.88425 A29 1.88537 0.00003 0.00100 -0.00180 -0.00080 1.88457 A30 1.88323 0.00002 0.00075 -0.00136 -0.00061 1.88262 A31 1.91440 -0.00331 -0.00915 0.00782 -0.00132 1.91308 A32 1.75498 -0.00116 -0.01016 0.01432 0.00416 1.75914 A33 1.98108 -0.00453 -0.00852 0.00994 0.00143 1.98251 D1 -0.94071 -0.00013 -0.00778 0.00974 0.00196 -0.93875 D2 1.16710 0.00110 -0.00274 0.01104 0.00830 1.17540 D3 -2.89660 -0.00070 -0.01003 0.01151 0.00149 -2.89511 D4 -3.06173 -0.00016 -0.00713 0.00851 0.00137 -3.06035 D5 -0.95392 0.00107 -0.00210 0.00981 0.00771 -0.94620 D6 1.26557 -0.00073 -0.00938 0.01028 0.00091 1.26647 D7 1.14159 -0.00018 -0.00739 0.00876 0.00137 1.14297 D8 -3.03378 0.00105 -0.00235 0.01007 0.00771 -3.02607 D9 -0.81430 -0.00075 -0.00964 0.01054 0.00090 -0.81339 D10 1.07895 0.00017 -0.01477 -0.05623 -0.07101 1.00794 D11 -1.11368 -0.00017 -0.01685 -0.05661 -0.07348 -1.18716 D12 3.10836 -0.00103 -0.01347 -0.06479 -0.07826 3.03011 D13 -3.07796 0.00056 -0.01045 -0.05511 -0.06557 3.13966 D14 1.01259 0.00022 -0.01253 -0.05550 -0.06803 0.94456 D15 -1.04856 -0.00064 -0.00914 -0.06367 -0.07281 -1.12137 D16 -1.13652 -0.00040 -0.00958 -0.05954 -0.06912 -1.20563 D17 2.95404 -0.00073 -0.01167 -0.05992 -0.07158 2.88245 D18 0.89289 -0.00159 -0.00828 -0.06810 -0.07636 0.81653 D19 -1.09820 -0.00115 -0.01181 -0.01113 -0.02294 -1.12114 D20 3.13768 -0.00130 -0.01503 -0.00966 -0.02469 3.11299 D21 1.12464 -0.00121 -0.01802 -0.00613 -0.02415 1.10049 D22 0.97530 0.00045 -0.00163 0.00602 0.00439 0.97969 D23 -1.03970 0.00040 -0.00251 0.00719 0.00467 -1.03503 D24 3.09553 0.00044 -0.00227 0.00666 0.00439 3.09992 D25 -1.20879 0.00011 -0.00298 0.00665 0.00367 -1.20512 D26 3.05939 0.00006 -0.00386 0.00781 0.00395 3.06334 D27 0.91144 0.00010 -0.00362 0.00729 0.00366 0.91510 D28 3.06745 -0.00034 -0.00425 0.00833 0.00408 3.07153 D29 1.05245 -0.00039 -0.00513 0.00949 0.00436 1.05681 D30 -1.09551 -0.00035 -0.00489 0.00896 0.00407 -1.09143 D31 -1.48897 0.00092 0.00146 0.01508 0.01653 -1.47244 D32 0.58272 -0.00028 0.00259 0.00717 0.00977 0.59249 D33 2.64570 -0.00002 0.00466 0.00686 0.01152 2.65722 D34 1.06212 0.00006 0.00086 -0.00060 0.00026 1.06237 D35 -1.03661 0.00003 0.00047 -0.00007 0.00041 -1.03621 D36 -3.12472 0.00005 0.00065 -0.00027 0.00038 -3.12434 D37 -3.11559 -0.00003 -0.00105 0.00193 0.00088 -3.11471 D38 1.06887 -0.00006 -0.00144 0.00247 0.00103 1.06989 D39 -1.01924 -0.00004 -0.00126 0.00226 0.00100 -1.01824 D40 -1.06889 0.00002 0.00128 -0.00180 -0.00052 -1.06941 D41 3.11557 -0.00001 0.00089 -0.00127 -0.00037 3.11519 D42 1.02746 0.00001 0.00108 -0.00148 -0.00040 1.02706 D43 -1.71825 0.00027 0.02962 0.07497 0.10458 -1.61367 Item Value Threshold Converged? Maximum Force 0.004533 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.211749 0.001800 NO RMS Displacement 0.053124 0.001200 NO Predicted change in Energy=-2.116812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.370062 2.813512 -0.057960 2 6 0 -1.120570 2.051977 0.145143 3 1 0 -1.213045 1.925608 1.222790 4 1 0 -2.074799 2.404050 -0.241676 5 6 0 -0.771274 0.732413 -0.528973 6 1 0 -0.600497 0.889005 -1.597636 7 6 0 0.479313 0.076012 0.069459 8 1 0 0.337868 -0.090680 1.137674 9 6 0 1.771014 0.830282 -0.200590 10 1 0 1.652140 1.847399 0.170869 11 1 0 1.913442 0.905306 -1.281479 12 6 0 2.990235 0.189280 0.452735 13 1 0 3.153773 -0.821404 0.082195 14 1 0 2.867400 0.134873 1.535368 15 1 0 3.887089 0.771930 0.247082 16 8 0 -1.873210 -0.157795 -0.545792 17 8 0 -2.221871 -0.512098 0.788749 18 1 0 -1.699533 -1.318747 0.904456 19 8 0 0.647728 -1.240895 -0.527005 20 8 0 -0.049429 -2.169092 0.056677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088323 0.000000 3 H 1.771812 1.088965 0.000000 4 H 1.762821 1.088181 1.765273 0.000000 5 C 2.171128 1.522396 2.165075 2.139179 0.000000 6 H 2.475364 2.158763 3.066686 2.511485 1.093492 7 C 2.869073 2.543578 2.759575 3.469878 1.533933 8 H 3.219478 2.775452 2.545190 3.734601 2.164576 9 C 2.921943 3.158057 3.482866 4.155564 2.565276 10 H 2.252785 2.780366 3.053186 3.790796 2.757881 11 H 3.217553 3.543351 4.133680 4.385601 2.793538 12 C 4.294066 4.523602 4.612525 5.571533 3.925263 13 H 5.064551 5.150756 5.283572 6.151944 4.265427 14 H 4.493881 4.638094 4.467043 5.721222 4.225932 15 H 4.731220 5.169677 5.319243 6.200549 4.722728 16 O 3.365426 2.434532 2.811453 2.587696 1.416692 17 O 3.899461 2.863839 2.673673 3.096340 2.321515 18 H 4.446269 3.503361 3.296035 3.913267 2.669016 19 O 4.206438 3.797587 4.068292 4.558419 2.430538 20 O 4.994226 4.355754 4.413660 5.010465 3.046765 6 7 8 9 10 6 H 0.000000 7 C 2.146194 0.000000 8 H 3.053233 1.090356 0.000000 9 C 2.753043 1.519981 2.166340 0.000000 10 H 3.020017 2.126881 2.533412 1.089330 0.000000 11 H 2.533794 2.137636 3.053969 1.092811 1.750752 12 C 4.193685 2.542531 2.753647 1.524539 2.149257 13 H 4.454421 2.821038 3.094724 2.172569 3.063539 14 H 4.733998 2.802733 2.570519 2.167765 2.504288 15 H 4.853361 3.482641 3.759550 2.163698 2.481418 16 O 1.954984 2.442859 2.779825 3.791546 4.118555 17 O 3.207300 2.856509 2.617557 4.327113 4.577878 18 H 3.513191 2.718445 2.390301 4.228965 4.668656 19 O 2.690871 1.455464 2.046989 2.378675 3.321661 20 O 3.520281 2.306561 2.374522 3.518017 4.363551 11 12 13 14 15 11 H 0.000000 12 C 2.163256 0.000000 13 H 2.525778 1.088819 0.000000 14 H 3.072170 1.090936 1.763005 0.000000 15 H 2.499913 1.089092 1.761718 1.762183 0.000000 16 O 4.001269 4.977008 5.109335 5.185582 5.888469 17 O 4.836909 5.269809 5.430694 5.184273 6.265901 18 H 4.772663 4.946930 4.947529 4.834039 6.001117 19 O 2.603352 2.914212 2.612922 3.327621 3.891546 20 O 3.885286 3.867601 3.475259 4.000335 4.917523 16 17 18 19 20 16 O 0.000000 17 O 1.424112 0.000000 18 H 1.865796 0.967940 0.000000 19 O 2.743827 3.239900 2.750413 0.000000 20 O 2.781090 2.828615 2.040749 1.299331 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.369122 2.812659 -0.025071 2 6 0 -1.118343 2.049261 0.175778 3 1 0 -1.202748 1.911757 1.252724 4 1 0 -2.075335 2.405579 -0.200176 5 6 0 -0.774587 0.736660 -0.514584 6 1 0 -0.611805 0.904271 -1.582822 7 6 0 0.480241 0.073758 0.067582 8 1 0 0.346783 -0.103956 1.135047 9 6 0 1.770133 0.830440 -0.204358 10 1 0 1.654411 1.843685 0.178503 11 1 0 1.904448 0.916621 -1.285454 12 6 0 2.994016 0.182375 0.433091 13 1 0 3.154411 -0.824458 0.050879 14 1 0 2.879315 0.116786 1.515997 15 1 0 3.889498 0.766885 0.226737 16 8 0 -1.876927 -0.153031 -0.532325 17 8 0 -2.215655 -0.521050 0.801061 18 1 0 -1.692740 -1.328995 0.904469 19 8 0 0.643706 -1.236943 -0.543745 20 8 0 -0.049359 -2.170951 0.035523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1836987 1.2736571 0.9091764 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8515420145 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.8391715355 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.007002 -0.001786 0.006223 Ang= -1.09 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) = -497.864986367 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000523939 -0.000018134 -0.000067449 2 6 0.000586076 -0.000790193 0.000204102 3 1 -0.000013659 -0.000048504 -0.000063429 4 1 0.000049289 -0.000236011 -0.000095849 5 6 -0.001036473 0.000577659 -0.000401931 6 1 -0.000125245 0.000021552 0.000089114 7 6 -0.000522998 -0.000308572 0.001170274 8 1 0.000104520 0.000166008 0.000355279 9 6 -0.000383749 -0.000895024 -0.000392279 10 1 -0.000627377 0.000245663 0.000124664 11 1 -0.000066199 -0.000078512 0.000132164 12 6 -0.000407394 -0.000133393 0.000113664 13 1 -0.000092856 0.000052745 -0.000045461 14 1 -0.000007578 0.000007440 -0.000030961 15 1 -0.000203745 0.000118459 -0.000094602 16 8 0.000419397 -0.000818127 0.000405612 17 8 -0.000850193 0.003018089 0.000727315 18 1 0.000432630 -0.001315907 -0.001095327 19 8 0.001725964 -0.000135321 -0.001240887 20 8 0.000495649 0.000570082 0.000205988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018089 RMS 0.000662998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190864 RMS 0.000714313 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 3 2 4 5 6 DE= -1.88D-05 DEPred=-2.12D-04 R= 8.88D-02 Trust test= 8.88D-02 RLast= 2.46D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00315 0.00349 0.00379 0.00448 0.00771 Eigenvalues --- 0.01554 0.03112 0.03473 0.03833 0.04128 Eigenvalues --- 0.04641 0.04817 0.05444 0.05456 0.05504 Eigenvalues --- 0.05534 0.05767 0.07646 0.08109 0.08486 Eigenvalues --- 0.12291 0.14528 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16094 0.17204 0.18719 Eigenvalues --- 0.19929 0.21937 0.22878 0.25586 0.28023 Eigenvalues --- 0.29089 0.29480 0.30871 0.31456 0.33849 Eigenvalues --- 0.33903 0.34044 0.34183 0.34203 0.34296 Eigenvalues --- 0.34317 0.34321 0.34386 0.35117 0.36822 Eigenvalues --- 0.40639 0.45550 0.51901 0.58986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.13375708D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45275 0.54725 Iteration 1 RMS(Cart)= 0.03383836 RMS(Int)= 0.00074633 Iteration 2 RMS(Cart)= 0.00078747 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05663 0.00036 -0.00042 0.00074 0.00032 2.05695 R2 2.05785 -0.00006 -0.00069 0.00056 -0.00012 2.05772 R3 2.05636 -0.00008 -0.00065 0.00049 -0.00016 2.05620 R4 2.87691 -0.00123 -0.00202 -0.00052 -0.00254 2.87437 R5 2.06640 -0.00010 -0.00055 0.00030 -0.00024 2.06616 R6 2.89871 0.00030 -0.00124 -0.00085 -0.00209 2.89662 R7 2.67716 -0.00056 0.00015 -0.00130 -0.00115 2.67601 R8 2.06047 0.00031 -0.00083 0.00108 0.00025 2.06072 R9 2.87235 -0.00183 -0.00204 -0.00130 -0.00334 2.86900 R10 2.75043 0.00029 0.00059 -0.00058 0.00001 2.75044 R11 2.05854 0.00034 -0.00041 0.00073 0.00032 2.05886 R12 2.06511 -0.00015 -0.00076 0.00049 -0.00027 2.06484 R13 2.88096 -0.00061 -0.00142 -0.00004 -0.00147 2.87949 R14 2.05757 -0.00005 -0.00065 0.00048 -0.00017 2.05740 R15 2.06157 -0.00003 -0.00068 0.00055 -0.00014 2.06143 R16 2.05809 -0.00009 -0.00064 0.00048 -0.00017 2.05792 R17 2.69118 -0.00067 0.00140 -0.00080 0.00060 2.69178 R18 1.82914 0.00120 -0.00033 0.00071 0.00038 1.82952 R19 2.45538 -0.00058 -0.00009 0.00095 0.00086 2.45624 A1 1.90122 0.00015 0.00040 0.00006 0.00046 1.90167 A2 1.88807 0.00036 0.00056 0.00075 0.00131 1.88938 A3 1.94513 -0.00041 -0.00037 -0.00104 -0.00141 1.94372 A4 1.89110 0.00013 0.00052 0.00014 0.00066 1.89176 A5 1.93595 0.00005 -0.00082 0.00073 -0.00009 1.93587 A6 1.90099 -0.00025 -0.00023 -0.00061 -0.00084 1.90015 A7 1.92245 0.00058 -0.00076 0.00159 0.00084 1.92329 A8 1.96624 -0.00194 -0.00149 -0.00208 -0.00357 1.96267 A9 1.95136 -0.00043 -0.00087 0.00065 -0.00022 1.95114 A10 1.89149 0.00014 -0.00151 0.00367 0.00216 1.89365 A11 1.77201 -0.00021 0.00055 0.00030 0.00085 1.77286 A12 1.94968 0.00208 0.00417 -0.00362 0.00055 1.95023 A13 1.91970 0.00035 0.00137 -0.00004 0.00133 1.92103 A14 1.99454 -0.00186 -0.00233 -0.00137 -0.00370 1.99084 A15 1.89826 0.00219 0.00249 0.00011 0.00260 1.90086 A16 1.93924 0.00052 -0.00050 0.00079 0.00030 1.93953 A17 1.85269 0.00007 0.00147 0.00118 0.00266 1.85535 A18 1.85235 -0.00112 -0.00227 -0.00052 -0.00279 1.84956 A19 1.88601 -0.00039 -0.00024 -0.00168 -0.00192 1.88410 A20 1.89711 0.00010 -0.00023 0.00067 0.00044 1.89755 A21 1.97669 -0.00018 -0.00043 -0.00066 -0.00109 1.97560 A22 1.86231 0.00001 0.00034 0.00041 0.00074 1.86305 A23 1.91105 0.00038 0.00035 0.00084 0.00119 1.91224 A24 1.92677 0.00008 0.00024 0.00044 0.00068 1.92744 A25 1.94396 -0.00009 -0.00043 0.00006 -0.00038 1.94359 A26 1.93499 0.00006 -0.00017 0.00036 0.00019 1.93518 A27 1.93126 -0.00032 -0.00050 -0.00101 -0.00150 1.92976 A28 1.88425 0.00005 0.00039 0.00016 0.00055 1.88479 A29 1.88457 0.00019 0.00044 0.00030 0.00074 1.88531 A30 1.88262 0.00012 0.00034 0.00016 0.00049 1.88311 A31 1.91308 -0.00113 0.00072 -0.00715 -0.00642 1.90666 A32 1.75914 -0.00192 -0.00228 -0.00666 -0.00894 1.75020 A33 1.98251 -0.00084 -0.00078 -0.00603 -0.00681 1.97570 D1 -0.93875 0.00011 -0.00107 0.00322 0.00215 -0.93660 D2 1.17540 -0.00061 -0.00454 0.00762 0.00308 1.17848 D3 -2.89511 0.00027 -0.00081 0.00157 0.00075 -2.89436 D4 -3.06035 0.00017 -0.00075 0.00335 0.00260 -3.05775 D5 -0.94620 -0.00055 -0.00422 0.00776 0.00353 -0.94267 D6 1.26647 0.00033 -0.00050 0.00170 0.00120 1.26768 D7 1.14297 0.00014 -0.00075 0.00312 0.00237 1.14534 D8 -3.02607 -0.00058 -0.00422 0.00752 0.00330 -3.02277 D9 -0.81339 0.00030 -0.00049 0.00147 0.00097 -0.81242 D10 1.00794 -0.00024 0.03886 0.00828 0.04715 1.05509 D11 -1.18716 0.00021 0.04021 0.00831 0.04852 -1.13863 D12 3.03011 0.00128 0.04283 0.00975 0.05258 3.08268 D13 3.13966 -0.00067 0.03588 0.01151 0.04739 -3.09614 D14 0.94456 -0.00022 0.03723 0.01154 0.04876 0.99332 D15 -1.12137 0.00085 0.03985 0.01298 0.05282 -1.06855 D16 -1.20563 0.00022 0.03782 0.01206 0.04988 -1.15575 D17 2.88245 0.00067 0.03917 0.01208 0.05126 2.93371 D18 0.81653 0.00174 0.04179 0.01352 0.05531 0.87184 D19 -1.12114 0.00113 0.01255 -0.00838 0.00417 -1.11696 D20 3.11299 0.00076 0.01351 -0.01069 0.00282 3.11581 D21 1.10049 -0.00015 0.01322 -0.01358 -0.00036 1.10013 D22 0.97969 -0.00061 -0.00240 0.00174 -0.00067 0.97903 D23 -1.03503 -0.00047 -0.00256 0.00180 -0.00076 -1.03578 D24 3.09992 -0.00052 -0.00240 0.00120 -0.00121 3.09871 D25 -1.20512 -0.00005 -0.00201 0.00222 0.00021 -1.20491 D26 3.06334 0.00010 -0.00216 0.00228 0.00012 3.06346 D27 0.91510 0.00004 -0.00200 0.00167 -0.00033 0.91477 D28 3.07153 0.00024 -0.00223 0.00072 -0.00151 3.07001 D29 1.05681 0.00039 -0.00238 0.00078 -0.00161 1.05520 D30 -1.09143 0.00034 -0.00223 0.00017 -0.00206 -1.09349 D31 -1.47244 -0.00138 -0.00905 -0.00405 -0.01310 -1.48554 D32 0.59249 0.00019 -0.00535 -0.00340 -0.00874 0.58374 D33 2.65722 0.00028 -0.00630 -0.00217 -0.00847 2.64875 D34 1.06237 0.00017 -0.00014 0.00144 0.00130 1.06368 D35 -1.03621 0.00012 -0.00022 0.00096 0.00073 -1.03547 D36 -3.12434 0.00013 -0.00021 0.00118 0.00098 -3.12336 D37 -3.11471 -0.00018 -0.00048 -0.00054 -0.00102 -3.11574 D38 1.06989 -0.00023 -0.00056 -0.00103 -0.00159 1.06830 D39 -1.01824 -0.00022 -0.00055 -0.00080 -0.00135 -1.01959 D40 -1.06941 0.00011 0.00029 0.00071 0.00100 -1.06841 D41 3.11519 0.00006 0.00020 0.00023 0.00043 3.11562 D42 1.02706 0.00007 0.00022 0.00046 0.00068 1.02773 D43 -1.61367 -0.00137 -0.05723 -0.01996 -0.07720 -1.69086 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.096666 0.001800 NO RMS Displacement 0.034014 0.001200 NO Predicted change in Energy=-2.017441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342022 2.801575 -0.102937 2 6 0 -1.097342 2.052560 0.127902 3 1 0 -1.169999 1.944935 1.209032 4 1 0 -2.055158 2.407655 -0.246861 5 6 0 -0.775199 0.719568 -0.530085 6 1 0 -0.621005 0.856142 -1.603870 7 6 0 0.476890 0.062238 0.061304 8 1 0 0.332422 -0.128228 1.125266 9 6 0 1.758756 0.836982 -0.186814 10 1 0 1.623591 1.844318 0.205636 11 1 0 1.905443 0.936239 -1.265032 12 6 0 2.981296 0.197290 0.459748 13 1 0 3.159026 -0.803042 0.068498 14 1 0 2.853268 0.118652 1.540214 15 1 0 3.871208 0.795901 0.270934 16 8 0 -1.886535 -0.157866 -0.511894 17 8 0 -2.210879 -0.476739 0.837966 18 1 0 -1.750686 -1.323433 0.930831 19 8 0 0.667294 -1.238011 -0.564389 20 8 0 -0.014658 -2.185801 0.006640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088493 0.000000 3 H 1.772184 1.088900 0.000000 4 H 1.763725 1.088096 1.765571 0.000000 5 C 2.169067 1.521050 2.163774 2.137323 0.000000 6 H 2.472922 2.158089 3.065825 2.511068 1.093363 7 C 2.863836 2.538508 2.752103 3.465143 1.532824 8 H 3.247630 2.791916 2.561697 3.743524 2.164664 9 C 2.877486 3.119931 3.428345 4.125113 2.559794 10 H 2.207983 2.729996 2.970028 3.749039 2.749643 11 H 3.143412 3.493302 4.073917 4.346044 2.787999 12 C 4.259502 4.493043 4.566064 5.545348 3.919668 13 H 5.027920 5.125881 5.252871 6.131537 4.260841 14 H 4.484183 4.619734 4.430764 5.703142 4.220546 15 H 4.681218 5.127000 5.254909 6.163414 4.715565 16 O 3.363191 2.432725 2.810122 2.584680 1.416082 17 O 3.889121 2.853333 2.661884 3.085583 2.316007 18 H 4.479810 3.531131 3.331190 3.924370 2.694384 19 O 4.189261 3.797508 4.080663 4.561080 2.431888 20 O 4.999309 4.376141 4.454609 5.032667 3.050846 6 7 8 9 10 6 H 0.000000 7 C 2.146733 0.000000 8 H 3.053881 1.090488 0.000000 9 C 2.769779 1.518212 2.165089 0.000000 10 H 3.047788 2.124044 2.530568 1.089501 0.000000 11 H 2.550327 2.136307 3.053033 1.092668 1.751260 12 C 4.203472 2.539497 2.750529 1.523763 2.149567 13 H 4.454025 2.818264 3.092220 2.171548 3.063476 14 H 4.743388 2.799559 2.566670 2.167160 2.504223 15 H 4.868110 3.479022 3.755916 2.161868 2.480972 16 O 1.955042 2.441880 2.757706 3.792564 4.104214 17 O 3.204190 2.849176 2.583096 4.305117 4.526622 18 H 3.528659 2.763740 2.409494 4.269977 4.684688 19 O 2.669403 1.455470 2.049071 2.374751 3.317860 20 O 3.494970 2.301801 2.367572 3.509934 4.354919 11 12 13 14 15 11 H 0.000000 12 C 2.162954 0.000000 13 H 2.524850 1.088728 0.000000 14 H 3.071844 1.090863 1.763223 0.000000 15 H 2.498622 1.089003 1.762046 1.762368 0.000000 16 O 4.017882 4.976545 5.119647 5.172363 5.888471 17 O 4.833551 5.249386 5.434559 5.147158 6.239625 18 H 4.826512 4.992612 5.011955 4.862854 6.044231 19 O 2.598322 2.909218 2.607387 3.323909 3.885823 20 O 3.879571 3.854889 3.462386 3.985894 4.905135 16 17 18 19 20 16 O 0.000000 17 O 1.424430 0.000000 18 H 1.859693 0.968139 0.000000 19 O 2.773357 3.290899 2.844223 0.000000 20 O 2.808081 2.904373 2.147464 1.299784 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.365742 2.796341 -0.103595 2 6 0 -1.115398 2.042431 0.129756 3 1 0 -1.184950 1.935560 1.211164 4 1 0 -2.076446 2.390515 -0.243309 5 6 0 -0.785558 0.710920 -0.527417 6 1 0 -0.634655 0.847308 -1.601693 7 6 0 0.472302 0.062877 0.061970 8 1 0 0.331472 -0.127346 1.126464 9 6 0 1.748276 0.846106 -0.189844 10 1 0 1.607062 1.852945 0.201752 11 1 0 1.891920 0.945121 -1.268495 12 6 0 2.976588 0.215561 0.454760 13 1 0 3.160320 -0.783980 0.064262 14 1 0 2.851467 0.137295 1.535594 15 1 0 3.861957 0.820043 0.263310 16 8 0 -1.890805 -0.174093 -0.505786 17 8 0 -2.210001 -0.493623 0.845146 18 1 0 -1.743807 -1.337034 0.937966 19 8 0 0.670253 -1.236758 -0.562656 20 8 0 -0.003930 -2.188542 0.010949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1671172 1.2746115 0.9108492 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.5339317700 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.5215196660 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003772 0.000214 -0.003947 Ang= 0.63 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) = -497.865155349 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020229 -0.000025196 -0.000060973 2 6 0.000064828 -0.000061082 0.000038097 3 1 0.000025162 0.000044369 0.000021218 4 1 -0.000034699 -0.000037579 0.000011859 5 6 -0.000022944 0.000027611 -0.000129741 6 1 0.000078468 0.000039772 0.000062146 7 6 0.000251474 -0.000248723 -0.000006454 8 1 -0.000057574 0.000106914 -0.000037338 9 6 -0.000003120 -0.000044565 -0.000021233 10 1 -0.000035979 -0.000006881 0.000058788 11 1 0.000031459 0.000021462 0.000003826 12 6 -0.000087498 -0.000003285 -0.000045716 13 1 -0.000010213 0.000000871 -0.000001912 14 1 -0.000011109 -0.000005731 0.000002919 15 1 -0.000012774 0.000022613 -0.000011414 16 8 -0.000032749 -0.000034688 0.000229526 17 8 0.000099230 -0.000215699 -0.000228586 18 1 0.000059401 -0.000019553 -0.000002203 19 8 -0.000065095 0.000285632 -0.000053886 20 8 -0.000256495 0.000153737 0.000171076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285632 RMS 0.000098778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763565 RMS 0.000160789 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 3 2 4 5 6 7 DE= -1.69D-04 DEPred=-2.02D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.1213D-01 5.1593D-01 Trust test= 8.38D-01 RLast= 1.72D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00315 0.00332 0.00379 0.00456 0.00786 Eigenvalues --- 0.01713 0.03314 0.03477 0.03846 0.04255 Eigenvalues --- 0.04651 0.04816 0.05459 0.05472 0.05542 Eigenvalues --- 0.05629 0.05773 0.07625 0.08130 0.08478 Eigenvalues --- 0.12253 0.15565 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16062 0.17283 0.18659 Eigenvalues --- 0.19987 0.21941 0.23236 0.27475 0.28233 Eigenvalues --- 0.29123 0.29470 0.31203 0.32181 0.33851 Eigenvalues --- 0.33908 0.34047 0.34176 0.34200 0.34291 Eigenvalues --- 0.34299 0.34320 0.34402 0.35036 0.36990 Eigenvalues --- 0.39229 0.44383 0.52033 0.59201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.88923575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04549 0.07248 -0.11797 Iteration 1 RMS(Cart)= 0.00461087 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00001 0.00011 0.00008 0.00018 2.05714 R2 2.05772 0.00001 0.00014 -0.00007 0.00007 2.05779 R3 2.05620 0.00001 0.00013 -0.00006 0.00008 2.05628 R4 2.87437 -0.00008 0.00032 -0.00070 -0.00038 2.87399 R5 2.06616 -0.00004 0.00011 -0.00021 -0.00010 2.06606 R6 2.89662 -0.00030 0.00017 -0.00041 -0.00024 2.89638 R7 2.67601 0.00007 -0.00008 0.00037 0.00028 2.67629 R8 2.06072 -0.00005 0.00019 -0.00028 -0.00009 2.06063 R9 2.86900 -0.00012 0.00029 -0.00090 -0.00061 2.86839 R10 2.75044 -0.00049 -0.00013 -0.00073 -0.00086 2.74958 R11 2.05886 0.00002 0.00010 0.00009 0.00020 2.05906 R12 2.06484 0.00000 0.00015 -0.00013 0.00002 2.06487 R13 2.87949 -0.00012 0.00024 -0.00063 -0.00039 2.87911 R14 2.05740 0.00000 0.00013 -0.00009 0.00004 2.05744 R15 2.06143 0.00001 0.00014 -0.00007 0.00007 2.06150 R16 2.05792 0.00000 0.00013 -0.00009 0.00004 2.05796 R17 2.69178 -0.00020 -0.00028 -0.00026 -0.00053 2.69125 R18 1.82952 0.00004 0.00009 0.00034 0.00043 1.82994 R19 2.45624 0.00010 0.00006 -0.00001 0.00005 2.45628 A1 1.90167 0.00001 -0.00006 0.00014 0.00008 1.90175 A2 1.88938 0.00005 -0.00006 0.00031 0.00025 1.88963 A3 1.94372 -0.00010 0.00002 -0.00084 -0.00083 1.94289 A4 1.89176 -0.00001 -0.00008 0.00019 0.00011 1.89187 A5 1.93587 0.00009 0.00017 0.00050 0.00067 1.93653 A6 1.90015 -0.00004 0.00001 -0.00028 -0.00027 1.89989 A7 1.92329 -0.00009 0.00020 -0.00068 -0.00048 1.92282 A8 1.96267 -0.00001 0.00016 -0.00132 -0.00116 1.96151 A9 1.95114 0.00037 0.00018 0.00108 0.00125 1.95240 A10 1.89365 0.00014 0.00042 -0.00039 0.00003 1.89368 A11 1.77286 -0.00001 -0.00008 0.00101 0.00093 1.77379 A12 1.95023 -0.00040 -0.00087 0.00046 -0.00041 1.94982 A13 1.92103 -0.00007 -0.00023 -0.00086 -0.00109 1.91993 A14 1.99084 0.00024 0.00033 -0.00036 -0.00002 1.99082 A15 1.90086 -0.00043 -0.00042 -0.00021 -0.00062 1.90024 A16 1.93953 -0.00008 0.00012 -0.00030 -0.00018 1.93935 A17 1.85535 0.00002 -0.00020 0.00101 0.00081 1.85616 A18 1.84956 0.00032 0.00036 0.00090 0.00126 1.85082 A19 1.88410 -0.00002 -0.00004 -0.00093 -0.00097 1.88313 A20 1.89755 0.00007 0.00007 0.00066 0.00073 1.89828 A21 1.97560 -0.00008 0.00004 -0.00039 -0.00034 1.97526 A22 1.86305 0.00000 -0.00004 0.00030 0.00026 1.86332 A23 1.91224 0.00004 -0.00002 0.00018 0.00015 1.91239 A24 1.92744 -0.00001 -0.00002 0.00020 0.00018 1.92762 A25 1.94359 0.00000 0.00008 -0.00009 -0.00002 1.94357 A26 1.93518 -0.00001 0.00005 -0.00004 0.00000 1.93518 A27 1.92976 -0.00003 0.00004 -0.00026 -0.00022 1.92954 A28 1.88479 0.00000 -0.00006 0.00006 0.00000 1.88479 A29 1.88531 0.00002 -0.00006 0.00020 0.00014 1.88545 A30 1.88311 0.00002 -0.00005 0.00016 0.00011 1.88322 A31 1.90666 0.00023 -0.00045 0.00173 0.00129 1.90794 A32 1.75020 -0.00003 0.00008 -0.00039 -0.00031 1.74989 A33 1.97570 -0.00076 -0.00014 -0.00102 -0.00116 1.97453 D1 -0.93660 0.00004 0.00033 0.00539 0.00572 -0.93088 D2 1.17848 0.00015 0.00112 0.00351 0.00463 1.18311 D3 -2.89436 -0.00010 0.00021 0.00395 0.00416 -2.89019 D4 -3.05775 0.00004 0.00028 0.00544 0.00572 -3.05203 D5 -0.94267 0.00015 0.00107 0.00357 0.00464 -0.93803 D6 1.26768 -0.00010 0.00016 0.00401 0.00417 1.27185 D7 1.14534 0.00002 0.00027 0.00508 0.00535 1.15069 D8 -3.02277 0.00013 0.00106 0.00321 0.00427 -3.01850 D9 -0.81242 -0.00012 0.00015 0.00365 0.00380 -0.80862 D10 1.05509 0.00008 -0.00623 0.00272 -0.00352 1.05158 D11 -1.13863 0.00006 -0.00646 0.00410 -0.00236 -1.14100 D12 3.08268 -0.00019 -0.00684 0.00333 -0.00351 3.07917 D13 -3.09614 0.00005 -0.00558 0.00072 -0.00485 -3.10099 D14 0.99332 0.00003 -0.00581 0.00210 -0.00370 0.98962 D15 -1.06855 -0.00022 -0.00619 0.00133 -0.00485 -1.07340 D16 -1.15575 -0.00009 -0.00588 0.00195 -0.00394 -1.15969 D17 2.93371 -0.00011 -0.00611 0.00333 -0.00279 2.93092 D18 0.87184 -0.00036 -0.00649 0.00256 -0.00394 0.86790 D19 -1.11696 -0.00022 -0.00252 -0.00267 -0.00518 -1.12214 D20 3.11581 -0.00026 -0.00278 -0.00291 -0.00570 3.11011 D21 1.10013 -0.00026 -0.00287 -0.00320 -0.00606 1.09407 D22 0.97903 0.00010 0.00049 0.00041 0.00090 0.97993 D23 -1.03578 0.00007 0.00052 0.00020 0.00072 -1.03506 D24 3.09871 0.00008 0.00046 -0.00027 0.00019 3.09891 D25 -1.20491 0.00007 0.00044 0.00210 0.00254 -1.20237 D26 3.06346 0.00004 0.00047 0.00189 0.00236 3.06583 D27 0.91477 0.00006 0.00042 0.00142 0.00184 0.91661 D28 3.07001 -0.00009 0.00041 0.00056 0.00097 3.07098 D29 1.05520 -0.00011 0.00044 0.00035 0.00079 1.05599 D30 -1.09349 -0.00010 0.00039 -0.00012 0.00026 -1.09322 D31 -1.48554 0.00026 0.00135 0.00573 0.00708 -1.47845 D32 0.58374 -0.00003 0.00075 0.00516 0.00591 0.58966 D33 2.64875 0.00004 0.00097 0.00574 0.00671 2.65546 D34 1.06368 0.00003 0.00009 0.00115 0.00124 1.06491 D35 -1.03547 0.00003 0.00008 0.00117 0.00125 -1.03422 D36 -3.12336 0.00003 0.00009 0.00117 0.00126 -3.12211 D37 -3.11574 -0.00002 0.00006 -0.00017 -0.00011 -3.11585 D38 1.06830 -0.00002 0.00005 -0.00015 -0.00010 1.06820 D39 -1.01959 -0.00002 0.00006 -0.00015 -0.00010 -1.01968 D40 -1.06841 0.00000 -0.00002 0.00042 0.00041 -1.06801 D41 3.11562 0.00000 -0.00002 0.00044 0.00042 3.11604 D42 1.02773 0.00000 -0.00002 0.00044 0.00043 1.02816 D43 -1.69086 0.00007 0.00883 0.00105 0.00988 -1.68099 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.022517 0.001800 NO RMS Displacement 0.004607 0.001200 NO Predicted change in Energy=-6.570290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342845 2.802468 -0.105974 2 6 0 -1.096728 2.052977 0.128440 3 1 0 -1.165341 1.946316 1.209964 4 1 0 -2.056331 2.406516 -0.243328 5 6 0 -0.775154 0.720407 -0.530220 6 1 0 -0.619541 0.858267 -1.603582 7 6 0 0.476462 0.063416 0.062222 8 1 0 0.331363 -0.123345 1.126706 9 6 0 1.758535 0.836651 -0.187535 10 1 0 1.623441 1.844408 0.204145 11 1 0 1.905418 0.934760 -1.265844 12 6 0 2.980322 0.196953 0.459961 13 1 0 3.157757 -0.803763 0.069501 14 1 0 2.851760 0.119146 1.540461 15 1 0 3.870479 0.795196 0.271005 16 8 0 -1.885958 -0.157968 -0.513256 17 8 0 -2.207565 -0.484790 0.835059 18 1 0 -1.738770 -1.327344 0.924856 19 8 0 0.664197 -1.238304 -0.560156 20 8 0 -0.025789 -2.181029 0.009664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088589 0.000000 3 H 1.772341 1.088935 0.000000 4 H 1.763996 1.088136 1.765703 0.000000 5 C 2.168376 1.520850 2.164103 2.136981 0.000000 6 H 2.469678 2.157531 3.065582 2.512316 1.093310 7 C 2.863907 2.537256 2.749208 3.463888 1.532699 8 H 3.245680 2.787895 2.555495 3.738753 2.163724 9 C 2.878695 3.119586 3.425407 4.125627 2.559399 10 H 2.209147 2.729203 2.966372 3.749256 2.748805 11 H 3.144570 3.493897 4.072154 4.348225 2.787930 12 C 4.260566 4.491889 4.561721 5.544787 3.918936 13 H 5.028907 5.124947 5.249073 6.131107 4.260346 14 H 4.485138 4.617798 4.425481 5.701169 4.219447 15 H 4.682238 5.125962 5.250353 6.163438 4.714813 16 O 3.363222 2.433708 2.813679 2.584273 1.416233 17 O 3.894713 2.858939 2.671528 3.089570 2.316957 18 H 4.479572 3.531723 3.335710 3.925202 2.690555 19 O 4.189064 3.795728 4.077051 4.559207 2.430879 20 O 4.994911 4.368962 4.446828 5.023214 3.044889 6 7 8 9 10 6 H 0.000000 7 C 2.146605 0.000000 8 H 3.053237 1.090440 0.000000 9 C 2.767834 1.517888 2.164635 0.000000 10 H 3.044884 2.123120 2.528367 1.089605 0.000000 11 H 2.548595 2.136567 3.053119 1.092681 1.751525 12 C 4.201733 2.538768 2.750295 1.523557 2.149576 13 H 4.453036 2.818048 3.093405 2.171370 3.063505 14 H 4.741438 2.798274 2.565618 2.167008 2.504204 15 H 4.866039 3.478282 3.755168 2.161547 2.480826 16 O 1.955851 2.441559 2.758113 3.791792 4.103663 17 O 3.205088 2.846368 2.581057 4.303703 4.527673 18 H 3.524566 2.754197 2.403291 4.260450 4.678023 19 O 2.670642 1.455017 2.049248 2.375260 3.317743 20 O 3.491765 2.300554 2.368418 3.511281 4.354529 11 12 13 14 15 11 H 0.000000 12 C 2.162910 0.000000 13 H 2.524671 1.088749 0.000000 14 H 3.071829 1.090899 1.763269 0.000000 15 H 2.498569 1.089026 1.762170 1.762484 0.000000 16 O 4.016836 4.975319 5.118175 5.171123 5.887287 17 O 4.831723 5.245917 5.429043 5.143841 6.236918 18 H 4.816263 4.980908 4.998175 4.852244 6.032941 19 O 2.600160 2.909474 2.608282 3.322754 3.886669 20 O 3.881317 3.859309 3.469208 3.989290 4.909900 16 17 18 19 20 16 O 0.000000 17 O 1.424148 0.000000 18 H 1.859374 0.968364 0.000000 19 O 2.769948 3.280461 2.826206 0.000000 20 O 2.797579 2.884208 2.121476 1.299809 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355504 2.798915 -0.102679 2 6 0 -1.106252 2.046907 0.133728 3 1 0 -1.171332 1.939707 1.215417 4 1 0 -2.068091 2.397431 -0.235107 5 6 0 -0.782287 0.715583 -0.526278 6 1 0 -0.630285 0.854262 -1.600052 7 6 0 0.473199 0.062493 0.062277 8 1 0 0.331844 -0.125050 1.127128 9 6 0 1.752009 0.839968 -0.191020 10 1 0 1.614792 1.847166 0.201361 11 1 0 1.895395 0.938870 -1.269728 12 6 0 2.977772 0.204059 0.452682 13 1 0 3.157310 -0.795960 0.061399 14 1 0 2.852647 0.125518 1.533532 15 1 0 3.865418 0.805250 0.261286 16 8 0 -1.890173 -0.166406 -0.506310 17 8 0 -2.206743 -0.494667 0.842848 18 1 0 -1.734948 -1.335718 0.931010 19 8 0 0.663332 -1.238427 -0.561044 20 8 0 -0.021902 -2.183558 0.010520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1696657 1.2766830 0.9119752 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7958496264 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7834413633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000639 -0.000264 0.001926 Ang= -0.23 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) = -497.865162196 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040931 -0.000020930 -0.000013176 2 6 -0.000065432 0.000010744 0.000030164 3 1 -0.000001513 0.000021583 0.000016937 4 1 0.000002138 0.000002175 0.000034621 5 6 -0.000063214 -0.000035070 0.000013961 6 1 -0.000024854 -0.000037801 0.000020219 7 6 0.000048376 -0.000069830 -0.000103460 8 1 0.000023223 0.000014168 -0.000008102 9 6 -0.000011106 0.000007676 -0.000001787 10 1 0.000025023 -0.000043376 0.000005823 11 1 0.000006329 0.000013542 0.000021494 12 6 0.000030970 0.000005299 -0.000016591 13 1 0.000001357 0.000013526 0.000003578 14 1 0.000002346 -0.000000687 -0.000020594 15 1 -0.000001952 -0.000013954 0.000008094 16 8 0.000036583 0.000051125 -0.000013301 17 8 0.000008805 0.000100983 -0.000051737 18 1 -0.000010193 0.000017443 -0.000025252 19 8 0.000028290 0.000126326 0.000109819 20 8 0.000005755 -0.000162943 -0.000010707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162943 RMS 0.000043850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283687 RMS 0.000055941 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 3 2 4 5 6 7 8 DE= -6.85D-06 DEPred=-6.57D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 3.5676D-01 7.9264D-02 Trust test= 1.04D+00 RLast= 2.64D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00296 0.00315 0.00380 0.00437 0.00783 Eigenvalues --- 0.01733 0.03339 0.03474 0.03832 0.04259 Eigenvalues --- 0.04712 0.04820 0.05459 0.05473 0.05543 Eigenvalues --- 0.05629 0.05771 0.07616 0.08141 0.08465 Eigenvalues --- 0.12221 0.15591 0.15882 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16062 0.17268 0.18997 Eigenvalues --- 0.20033 0.21969 0.22955 0.27840 0.28290 Eigenvalues --- 0.29130 0.29479 0.31481 0.33205 0.33846 Eigenvalues --- 0.33908 0.34051 0.34169 0.34201 0.34281 Eigenvalues --- 0.34302 0.34318 0.34378 0.35157 0.37144 Eigenvalues --- 0.42734 0.44167 0.51402 0.59102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.70890646D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70829 0.29849 0.02381 -0.03059 Iteration 1 RMS(Cart)= 0.00215110 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00004 -0.00003 -0.00004 -0.00006 2.05707 R2 2.05779 0.00001 0.00002 0.00003 0.00004 2.05783 R3 2.05628 -0.00001 0.00001 -0.00003 -0.00001 2.05627 R4 2.87399 0.00006 0.00021 -0.00008 0.00013 2.87412 R5 2.06606 -0.00003 0.00006 -0.00012 -0.00007 2.06599 R6 2.89638 0.00018 0.00012 0.00025 0.00037 2.89675 R7 2.67629 -0.00013 -0.00010 -0.00018 -0.00028 2.67601 R8 2.06063 -0.00001 0.00007 -0.00008 0.00000 2.06063 R9 2.86839 0.00003 0.00027 -0.00025 0.00002 2.86841 R10 2.74958 -0.00001 0.00022 -0.00043 -0.00021 2.74937 R11 2.05906 -0.00004 -0.00003 -0.00004 -0.00007 2.05899 R12 2.06487 -0.00002 0.00003 -0.00006 -0.00003 2.06484 R13 2.87911 0.00001 0.00018 -0.00018 0.00000 2.87910 R14 2.05744 -0.00001 0.00002 -0.00004 -0.00002 2.05742 R15 2.06150 -0.00002 0.00002 -0.00004 -0.00003 2.06147 R16 2.05796 -0.00001 0.00002 -0.00004 -0.00001 2.05795 R17 2.69125 -0.00010 0.00008 -0.00048 -0.00040 2.69085 R18 1.82994 -0.00002 -0.00010 0.00008 -0.00002 1.82992 R19 2.45628 0.00011 0.00000 0.00009 0.00009 2.45637 A1 1.90175 0.00000 -0.00004 0.00006 0.00002 1.90177 A2 1.88963 -0.00001 -0.00010 0.00003 -0.00006 1.88957 A3 1.94289 -0.00001 0.00025 -0.00040 -0.00015 1.94274 A4 1.89187 -0.00003 -0.00006 -0.00007 -0.00013 1.89175 A5 1.93653 0.00003 -0.00015 0.00042 0.00027 1.93680 A6 1.89989 0.00002 0.00009 -0.00004 0.00004 1.89993 A7 1.92282 0.00005 0.00019 0.00005 0.00024 1.92306 A8 1.96151 0.00004 0.00040 -0.00021 0.00019 1.96170 A9 1.95240 -0.00015 -0.00032 -0.00005 -0.00037 1.95203 A10 1.89368 -0.00006 0.00009 -0.00012 -0.00002 1.89366 A11 1.77379 -0.00002 -0.00030 -0.00009 -0.00038 1.77341 A12 1.94982 0.00013 -0.00011 0.00042 0.00031 1.95012 A13 1.91993 0.00000 0.00025 -0.00025 0.00000 1.91994 A14 1.99082 -0.00001 0.00011 -0.00007 0.00005 1.99086 A15 1.90024 0.00010 0.00006 0.00030 0.00036 1.90060 A16 1.93935 0.00000 0.00008 -0.00033 -0.00024 1.93911 A17 1.85616 -0.00001 -0.00030 0.00024 -0.00006 1.85610 A18 1.85082 -0.00008 -0.00026 0.00016 -0.00010 1.85072 A19 1.88313 0.00000 0.00028 -0.00034 -0.00006 1.88307 A20 1.89828 0.00000 -0.00020 0.00035 0.00016 1.89843 A21 1.97526 0.00003 0.00012 -0.00007 0.00005 1.97531 A22 1.86332 0.00001 -0.00009 0.00012 0.00003 1.86335 A23 1.91239 -0.00001 -0.00006 -0.00001 -0.00006 1.91232 A24 1.92762 -0.00002 -0.00006 -0.00005 -0.00011 1.92751 A25 1.94357 0.00000 0.00003 -0.00002 0.00001 1.94358 A26 1.93518 0.00000 0.00001 -0.00003 -0.00002 1.93516 A27 1.92954 0.00002 0.00008 -0.00002 0.00007 1.92961 A28 1.88479 0.00000 -0.00002 -0.00001 -0.00003 1.88477 A29 1.88545 -0.00001 -0.00006 0.00004 -0.00002 1.88543 A30 1.88322 -0.00001 -0.00005 0.00003 -0.00001 1.88321 A31 1.90794 -0.00011 -0.00046 0.00012 -0.00034 1.90760 A32 1.74989 -0.00004 0.00016 -0.00040 -0.00025 1.74965 A33 1.97453 0.00028 0.00034 0.00013 0.00047 1.97500 D1 -0.93088 -0.00001 -0.00159 0.00448 0.00289 -0.92800 D2 1.18311 -0.00002 -0.00108 0.00423 0.00315 1.18627 D3 -2.89019 0.00007 -0.00116 0.00458 0.00342 -2.88677 D4 -3.05203 -0.00001 -0.00161 0.00439 0.00278 -3.04925 D5 -0.93803 -0.00002 -0.00109 0.00414 0.00305 -0.93499 D6 1.27185 0.00006 -0.00118 0.00450 0.00331 1.27516 D7 1.15069 -0.00001 -0.00150 0.00425 0.00275 1.15344 D8 -3.01850 -0.00002 -0.00099 0.00400 0.00301 -3.01549 D9 -0.80862 0.00006 -0.00107 0.00435 0.00328 -0.80534 D10 1.05158 -0.00005 -0.00083 -0.00107 -0.00190 1.04968 D11 -1.14100 -0.00004 -0.00123 -0.00038 -0.00161 -1.14260 D12 3.07917 0.00000 -0.00101 -0.00074 -0.00175 3.07742 D13 -3.10099 -0.00001 -0.00027 -0.00122 -0.00149 -3.10248 D14 0.98962 0.00000 -0.00067 -0.00053 -0.00120 0.98842 D15 -1.07340 0.00004 -0.00045 -0.00089 -0.00135 -1.07475 D16 -1.15969 0.00001 -0.00063 -0.00117 -0.00180 -1.16149 D17 2.93092 0.00002 -0.00103 -0.00048 -0.00151 2.92941 D18 0.86790 0.00006 -0.00081 -0.00085 -0.00166 0.86624 D19 -1.12214 0.00004 0.00084 0.00085 0.00168 -1.12046 D20 3.11011 0.00006 0.00093 0.00086 0.00178 3.11189 D21 1.09407 0.00009 0.00103 0.00086 0.00189 1.09596 D22 0.97993 -0.00001 -0.00013 0.00270 0.00257 0.98250 D23 -1.03506 -0.00002 -0.00007 0.00256 0.00249 -1.03257 D24 3.09891 -0.00001 0.00007 0.00241 0.00248 3.10139 D25 -1.20237 0.00000 -0.00063 0.00336 0.00273 -1.19964 D26 3.06583 -0.00001 -0.00057 0.00321 0.00264 3.06847 D27 0.91661 0.00000 -0.00043 0.00307 0.00264 0.91925 D28 3.07098 0.00006 -0.00017 0.00314 0.00298 3.07396 D29 1.05599 0.00005 -0.00011 0.00300 0.00289 1.05888 D30 -1.09322 0.00005 0.00003 0.00285 0.00289 -1.09034 D31 -1.47845 -0.00004 -0.00165 0.00039 -0.00126 -1.47972 D32 0.58966 0.00001 -0.00149 0.00038 -0.00110 0.58856 D33 2.65546 -0.00003 -0.00166 0.00020 -0.00146 2.65400 D34 1.06491 0.00000 -0.00034 0.00062 0.00027 1.06519 D35 -1.03422 0.00000 -0.00035 0.00066 0.00031 -1.03391 D36 -3.12211 0.00000 -0.00035 0.00065 0.00030 -3.12180 D37 -3.11585 0.00001 0.00005 0.00013 0.00019 -3.11566 D38 1.06820 0.00001 0.00005 0.00018 0.00023 1.06843 D39 -1.01968 0.00001 0.00005 0.00017 0.00022 -1.01947 D40 -1.06801 -0.00001 -0.00013 0.00024 0.00012 -1.06789 D41 3.11604 -0.00001 -0.00013 0.00029 0.00016 3.11620 D42 1.02816 -0.00001 -0.00013 0.00028 0.00015 1.02830 D43 -1.68099 -0.00001 -0.00021 -0.00087 -0.00108 -1.68207 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.002151 0.001200 NO Predicted change in Energy=-9.675878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346071 2.803565 -0.107517 2 6 0 -1.098059 2.052690 0.128392 3 1 0 -1.164877 1.946440 1.210093 4 1 0 -2.058923 2.404218 -0.242006 5 6 0 -0.774730 0.720560 -0.530452 6 1 0 -0.618203 0.858659 -1.603615 7 6 0 0.476813 0.063945 0.063069 8 1 0 0.331424 -0.121688 1.127710 9 6 0 1.759036 0.836916 -0.186796 10 1 0 1.624724 1.844152 0.206393 11 1 0 1.905174 0.936443 -1.265061 12 6 0 2.981130 0.195874 0.458787 13 1 0 3.157964 -0.804298 0.066694 14 1 0 2.853347 0.116452 1.539247 15 1 0 3.871350 0.794094 0.270103 16 8 0 -1.885177 -0.158054 -0.515187 17 8 0 -2.209369 -0.483329 0.832659 18 1 0 -1.741247 -1.326095 0.923862 19 8 0 0.665065 -1.238341 -0.557703 20 8 0 -0.023658 -2.181268 0.013416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088555 0.000000 3 H 1.772344 1.088959 0.000000 4 H 1.763923 1.088129 1.765636 0.000000 5 C 2.168302 1.520917 2.164369 2.137067 0.000000 6 H 2.468810 2.157735 3.065791 2.513644 1.093275 7 C 2.865616 2.537636 2.748563 3.464088 1.532896 8 H 3.246828 2.787469 2.553989 3.737658 2.163899 9 C 2.881921 3.120968 3.425144 4.127504 2.559611 10 H 2.214282 2.731871 2.966437 3.752864 2.750050 11 H 3.145498 3.493870 4.070835 4.349145 2.787138 12 C 4.265093 4.494075 4.562709 5.547073 3.919231 13 H 5.032424 5.126395 5.249845 6.132355 4.260030 14 H 4.490956 4.620946 4.427564 5.704132 4.220372 15 H 4.686919 5.128272 5.251196 6.166270 4.715120 16 O 3.362474 2.433339 2.815017 2.582645 1.416083 17 O 3.893518 2.856991 2.671554 3.084715 2.316378 18 H 4.479325 3.530249 3.335209 3.921149 2.690350 19 O 4.190712 3.796080 4.076349 4.559387 2.431264 20 O 4.996713 4.369664 4.446616 5.023368 3.046393 6 7 8 9 10 6 H 0.000000 7 C 2.146734 0.000000 8 H 3.053360 1.090439 0.000000 9 C 2.767510 1.517898 2.164468 0.000000 10 H 3.045988 2.123058 2.527049 1.089569 0.000000 11 H 2.547175 2.136679 3.053143 1.092666 1.751504 12 C 4.200950 2.538819 2.751226 1.523557 2.149502 13 H 4.451381 2.818232 3.095325 2.171368 3.063434 14 H 4.741319 2.798173 2.566353 2.166981 2.504188 15 H 4.865293 3.478342 3.755692 2.161587 2.480727 16 O 1.955404 2.441856 2.759304 3.791846 4.104743 17 O 3.204398 2.847341 2.583306 4.304715 4.528757 18 H 3.524559 2.755534 2.405851 4.261943 4.679208 19 O 2.671726 1.454904 2.049108 2.375086 3.317612 20 O 3.494200 2.300852 2.368460 3.511057 4.354125 11 12 13 14 15 11 H 0.000000 12 C 2.162817 0.000000 13 H 2.524527 1.088739 0.000000 14 H 3.071736 1.090885 1.763231 0.000000 15 H 2.498568 1.089018 1.762145 1.762457 0.000000 16 O 4.015843 4.975423 5.117567 5.172008 5.887349 17 O 4.831733 5.248083 5.431204 5.146853 6.238864 18 H 4.817349 4.983325 5.000928 4.854888 6.035218 19 O 2.601520 2.907641 2.606302 3.319825 3.885398 20 O 3.882656 3.857190 3.467218 3.985579 4.908132 16 17 18 19 20 16 O 0.000000 17 O 1.423935 0.000000 18 H 1.859005 0.968355 0.000000 19 O 2.769939 3.281085 2.827203 0.000000 20 O 2.799655 2.886432 2.123758 1.299857 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362155 2.799599 -0.102150 2 6 0 -1.110093 2.045187 0.135347 3 1 0 -1.172993 1.937497 1.217141 4 1 0 -2.073663 2.392895 -0.231610 5 6 0 -0.783039 0.715186 -0.525956 6 1 0 -0.630543 0.855108 -1.599463 7 6 0 0.473253 0.063430 0.062868 8 1 0 0.332077 -0.123968 1.127766 9 6 0 1.751277 0.842276 -0.190250 10 1 0 1.613812 1.848495 0.204448 11 1 0 1.893536 0.943586 -1.268868 12 6 0 2.978219 0.205909 0.450746 13 1 0 3.158177 -0.793063 0.057017 14 1 0 2.854233 0.124781 1.531521 15 1 0 3.865205 0.808223 0.259870 16 8 0 -1.889576 -0.168300 -0.508098 17 8 0 -2.208038 -0.496423 0.840424 18 1 0 -1.735943 -1.337226 0.929229 19 8 0 0.665223 -1.237359 -0.559901 20 8 0 -0.017540 -2.183900 0.012396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1706985 1.2761571 0.9116007 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7690465204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7566361598 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000060 -0.000580 Ang= -0.07 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) = -497.865163196 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006184 0.000002809 -0.000002346 2 6 0.000024447 0.000011696 0.000028813 3 1 0.000003113 0.000012659 -0.000006409 4 1 0.000005172 -0.000007370 0.000013136 5 6 -0.000055522 -0.000022648 -0.000028099 6 1 0.000008662 0.000006367 0.000003779 7 6 -0.000018845 -0.000064951 -0.000017161 8 1 0.000002296 -0.000000040 0.000002027 9 6 -0.000013043 0.000019869 -0.000032071 10 1 0.000001461 0.000001858 0.000009484 11 1 0.000002209 0.000011303 0.000010424 12 6 0.000026920 -0.000003365 0.000002252 13 1 0.000001231 0.000015853 0.000004332 14 1 0.000004207 -0.000003769 -0.000007847 15 1 -0.000006317 -0.000001593 0.000003979 16 8 0.000042913 0.000039295 -0.000094159 17 8 0.000008987 -0.000046936 0.000049270 18 1 -0.000017762 0.000016704 0.000045756 19 8 0.000008010 0.000050366 0.000023071 20 8 -0.000021956 -0.000038106 -0.000008231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094159 RMS 0.000025611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099217 RMS 0.000020170 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 3 2 4 5 6 7 8 9 DE= -1.00D-06 DEPred=-9.68D-07 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 3.5676D-01 4.1583D-02 Trust test= 1.03D+00 RLast= 1.39D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00211 0.00315 0.00379 0.00520 0.00814 Eigenvalues --- 0.01710 0.03334 0.03461 0.03804 0.04276 Eigenvalues --- 0.04784 0.04823 0.05459 0.05476 0.05543 Eigenvalues --- 0.05766 0.05938 0.07616 0.08140 0.08457 Eigenvalues --- 0.12194 0.15491 0.15946 0.16000 0.16000 Eigenvalues --- 0.16004 0.16026 0.16267 0.17207 0.19556 Eigenvalues --- 0.20099 0.21942 0.23185 0.27837 0.29146 Eigenvalues --- 0.29428 0.29726 0.31921 0.33188 0.33848 Eigenvalues --- 0.33912 0.34057 0.34191 0.34218 0.34289 Eigenvalues --- 0.34301 0.34328 0.34470 0.35874 0.38628 Eigenvalues --- 0.43161 0.45050 0.51739 0.58379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.00139584D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05285 -0.02824 -0.03038 -0.00320 0.00898 Iteration 1 RMS(Cart)= 0.00185661 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00000 -0.00001 -0.00001 -0.00001 2.05706 R2 2.05783 -0.00001 -0.00001 0.00000 -0.00001 2.05783 R3 2.05627 -0.00001 -0.00001 -0.00002 -0.00003 2.05624 R4 2.87412 0.00002 -0.00002 0.00014 0.00012 2.87423 R5 2.06599 0.00000 -0.00001 -0.00002 -0.00003 2.06596 R6 2.89675 0.00000 0.00001 0.00005 0.00006 2.89681 R7 2.67601 -0.00003 0.00000 -0.00019 -0.00019 2.67582 R8 2.06063 0.00000 -0.00002 0.00004 0.00002 2.06065 R9 2.86841 0.00003 -0.00003 0.00012 0.00009 2.86850 R10 2.74937 -0.00002 -0.00002 -0.00025 -0.00027 2.74910 R11 2.05899 0.00000 -0.00001 0.00001 0.00000 2.05899 R12 2.06484 -0.00001 -0.00001 -0.00002 -0.00003 2.06481 R13 2.87910 0.00002 -0.00002 0.00008 0.00006 2.87916 R14 2.05742 -0.00002 -0.00001 -0.00004 -0.00005 2.05737 R15 2.06147 -0.00001 -0.00001 -0.00001 -0.00002 2.06145 R16 2.05795 -0.00001 -0.00001 -0.00001 -0.00002 2.05792 R17 2.69085 0.00010 -0.00001 0.00005 0.00004 2.69088 R18 1.82992 -0.00002 0.00000 -0.00003 -0.00003 1.82989 R19 2.45637 0.00004 0.00000 0.00008 0.00008 2.45646 A1 1.90177 -0.00001 0.00001 -0.00002 -0.00001 1.90176 A2 1.88957 0.00000 0.00000 -0.00005 -0.00004 1.88953 A3 1.94274 0.00000 -0.00003 -0.00008 -0.00011 1.94263 A4 1.89175 -0.00001 0.00000 -0.00010 -0.00009 1.89165 A5 1.93680 0.00002 0.00002 0.00027 0.00029 1.93709 A6 1.89993 0.00000 0.00000 -0.00004 -0.00005 1.89989 A7 1.92306 0.00000 -0.00002 0.00008 0.00006 1.92312 A8 1.96170 -0.00002 -0.00002 -0.00013 -0.00016 1.96154 A9 1.95203 0.00002 0.00000 0.00017 0.00017 1.95220 A10 1.89366 0.00001 -0.00004 0.00009 0.00005 1.89370 A11 1.77341 0.00000 0.00001 0.00001 0.00002 1.77343 A12 1.95012 -0.00001 0.00007 -0.00019 -0.00012 1.95000 A13 1.91994 0.00001 -0.00001 -0.00010 -0.00011 1.91983 A14 1.99086 -0.00004 -0.00002 -0.00014 -0.00016 1.99071 A15 1.90060 0.00001 0.00003 0.00003 0.00005 1.90065 A16 1.93911 0.00000 -0.00003 -0.00013 -0.00016 1.93895 A17 1.85610 -0.00001 0.00003 0.00000 0.00003 1.85613 A18 1.85072 0.00003 0.00000 0.00038 0.00038 1.85110 A19 1.88307 -0.00001 -0.00002 -0.00020 -0.00022 1.88285 A20 1.89843 0.00000 0.00002 0.00022 0.00024 1.89867 A21 1.97531 0.00003 -0.00001 0.00016 0.00016 1.97547 A22 1.86335 0.00000 0.00001 -0.00003 -0.00002 1.86333 A23 1.91232 -0.00001 0.00000 -0.00018 -0.00018 1.91215 A24 1.92751 -0.00001 0.00000 0.00001 0.00000 1.92751 A25 1.94358 0.00000 0.00000 0.00005 0.00004 1.94362 A26 1.93516 0.00000 0.00000 0.00002 0.00002 1.93518 A27 1.92961 0.00000 0.00000 0.00000 0.00000 1.92961 A28 1.88477 0.00000 0.00000 -0.00004 -0.00003 1.88473 A29 1.88543 0.00000 0.00001 -0.00001 0.00000 1.88543 A30 1.88321 0.00000 0.00000 -0.00004 -0.00003 1.88317 A31 1.90760 -0.00003 0.00006 -0.00025 -0.00019 1.90741 A32 1.74965 0.00009 -0.00001 0.00049 0.00049 1.75013 A33 1.97500 0.00005 0.00002 0.00004 0.00007 1.97507 D1 -0.92800 0.00002 0.00026 0.00288 0.00315 -0.92485 D2 1.18627 0.00001 0.00019 0.00296 0.00315 1.18941 D3 -2.88677 0.00000 0.00027 0.00273 0.00299 -2.88378 D4 -3.04925 0.00001 0.00026 0.00277 0.00303 -3.04621 D5 -0.93499 0.00000 0.00019 0.00285 0.00303 -0.93195 D6 1.27516 -0.00001 0.00026 0.00262 0.00288 1.27804 D7 1.15344 0.00001 0.00025 0.00275 0.00300 1.15644 D8 -3.01549 0.00000 0.00018 0.00282 0.00300 -3.01249 D9 -0.80534 -0.00001 0.00025 0.00259 0.00285 -0.80249 D10 1.04968 0.00001 0.00018 0.00089 0.00107 1.05075 D11 -1.14260 0.00003 0.00024 0.00125 0.00149 -1.14111 D12 3.07742 0.00001 0.00022 0.00085 0.00107 3.07849 D13 -3.10248 0.00000 0.00012 0.00096 0.00108 -3.10140 D14 0.98842 0.00002 0.00017 0.00133 0.00150 0.98992 D15 -1.07475 0.00000 0.00016 0.00092 0.00108 -1.07366 D16 -1.16149 0.00000 0.00014 0.00093 0.00107 -1.16042 D17 2.92941 0.00002 0.00020 0.00129 0.00149 2.93090 D18 0.86624 0.00001 0.00018 0.00089 0.00107 0.86732 D19 -1.12046 0.00003 0.00014 0.00056 0.00071 -1.11976 D20 3.11189 0.00002 0.00016 0.00039 0.00055 3.11244 D21 1.09596 0.00001 0.00017 0.00036 0.00053 1.09649 D22 0.98250 0.00000 0.00012 0.00133 0.00145 0.98395 D23 -1.03257 0.00000 0.00011 0.00135 0.00146 -1.03111 D24 3.10139 -0.00001 0.00010 0.00107 0.00117 3.10256 D25 -1.19964 0.00001 0.00017 0.00168 0.00185 -1.19779 D26 3.06847 0.00001 0.00016 0.00170 0.00186 3.07033 D27 0.91925 0.00000 0.00015 0.00142 0.00158 0.92082 D28 3.07396 0.00000 0.00015 0.00153 0.00168 3.07564 D29 1.05888 0.00000 0.00014 0.00155 0.00170 1.06058 D30 -1.09034 -0.00001 0.00013 0.00127 0.00141 -1.08893 D31 -1.47972 -0.00001 0.00003 0.00171 0.00174 -1.47798 D32 0.58856 0.00001 0.00005 0.00160 0.00165 0.59021 D33 2.65400 0.00003 0.00003 0.00164 0.00167 2.65567 D34 1.06519 0.00001 0.00004 0.00083 0.00087 1.06606 D35 -1.03391 0.00001 0.00004 0.00083 0.00087 -1.03304 D36 -3.12180 0.00001 0.00004 0.00086 0.00090 -3.12091 D37 -3.11566 0.00000 0.00001 0.00057 0.00057 -3.11509 D38 1.06843 0.00000 0.00001 0.00056 0.00057 1.06900 D39 -1.01947 0.00000 0.00001 0.00059 0.00060 -1.01887 D40 -1.06789 -0.00001 0.00002 0.00043 0.00044 -1.06745 D41 3.11620 -0.00001 0.00002 0.00042 0.00044 3.11664 D42 1.02830 0.00000 0.00002 0.00045 0.00047 1.02878 D43 -1.68207 0.00001 -0.00031 -0.00067 -0.00098 -1.68305 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007874 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.323554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346998 2.803896 -0.111684 2 6 0 -1.097554 2.052594 0.127371 3 1 0 -1.161327 1.947889 1.209403 4 1 0 -2.059775 2.402667 -0.240829 5 6 0 -0.774680 0.719946 -0.530792 6 1 0 -0.618230 0.857330 -1.604042 7 6 0 0.476792 0.063468 0.063110 8 1 0 0.330894 -0.122392 1.127653 9 6 0 1.758779 0.837273 -0.185681 10 1 0 1.624045 1.843716 0.209390 11 1 0 1.904857 0.938895 -1.263742 12 6 0 2.981303 0.195808 0.458738 13 1 0 3.159080 -0.803327 0.064509 14 1 0 2.853392 0.113882 1.538985 15 1 0 3.871048 0.795192 0.271581 16 8 0 -1.885114 -0.158510 -0.514838 17 8 0 -2.209463 -0.482134 0.833387 18 1 0 -1.742325 -1.325295 0.925810 19 8 0 0.665645 -1.238516 -0.557774 20 8 0 -0.024655 -2.181446 0.011534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088548 0.000000 3 H 1.772329 1.088955 0.000000 4 H 1.763879 1.088114 1.765560 0.000000 5 C 2.168274 1.520979 2.164629 2.137077 0.000000 6 H 2.467755 2.157823 3.065900 2.514850 1.093260 7 C 2.866902 2.537580 2.747446 3.463870 1.532927 8 H 3.249408 2.787757 2.553325 3.736839 2.163855 9 C 2.882252 3.119879 3.421512 4.127330 2.559547 10 H 2.215863 2.730835 2.961280 3.753086 2.750384 11 H 3.142661 3.491418 4.066448 4.348251 2.786589 12 C 4.266742 4.493832 4.560117 5.547259 3.919349 13 H 5.033457 5.126321 5.248418 6.132543 4.260189 14 H 4.494817 4.621821 4.426079 5.704865 4.220687 15 H 4.687611 5.127266 5.247191 6.166133 4.715109 16 O 3.362169 2.433446 2.816698 2.581707 1.415981 17 O 3.893575 2.856509 2.673011 3.081951 2.316157 18 H 4.480351 3.530349 3.336422 3.919122 2.690917 19 O 4.191126 3.796011 4.076018 4.559230 2.431222 20 O 4.997271 4.369396 4.447282 5.021901 3.045444 6 7 8 9 10 6 H 0.000000 7 C 2.146785 0.000000 8 H 3.053334 1.090451 0.000000 9 C 2.768089 1.517947 2.164408 0.000000 10 H 3.047833 2.122939 2.526069 1.089569 0.000000 11 H 2.547239 2.136886 3.053271 1.092649 1.751478 12 C 4.201108 2.539018 2.751975 1.523588 2.149400 13 H 4.450833 2.818867 3.097190 2.171407 3.063357 14 H 4.741676 2.798031 2.566713 2.167013 2.504284 15 H 4.865741 3.478485 3.755996 2.161606 2.480381 16 O 1.955324 2.441699 2.758582 3.791818 4.104584 17 O 3.204255 2.847275 2.582522 4.304216 4.527111 18 H 3.525279 2.756337 2.405401 4.262610 4.678497 19 O 2.671251 1.454760 2.049014 2.375352 3.317714 20 O 3.492360 2.300815 2.368933 3.511723 4.354227 11 12 13 14 15 11 H 0.000000 12 C 2.162834 0.000000 13 H 2.524414 1.088712 0.000000 14 H 3.071750 1.090874 1.763179 0.000000 15 H 2.498755 1.089007 1.762113 1.762419 0.000000 16 O 4.016098 4.975480 5.118137 5.171637 5.887394 17 O 4.831657 5.248239 5.432826 5.146417 6.238574 18 H 4.818987 4.984433 5.003805 4.854671 6.036094 19 O 2.602914 2.907379 2.606500 3.318376 3.885667 20 O 3.884055 3.858382 3.469609 3.985573 4.909634 16 17 18 19 20 16 O 0.000000 17 O 1.423954 0.000000 18 H 1.859366 0.968338 0.000000 19 O 2.770312 3.282330 2.829642 0.000000 20 O 2.798329 2.887298 2.125861 1.299901 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362708 2.799969 -0.107086 2 6 0 -1.109299 2.045310 0.133806 3 1 0 -1.169150 1.939528 1.215956 4 1 0 -2.074174 2.391570 -0.231038 5 6 0 -0.782890 0.714536 -0.526403 6 1 0 -0.630473 0.853385 -1.600045 7 6 0 0.473257 0.062934 0.062979 8 1 0 0.331570 -0.124339 1.127844 9 6 0 1.751144 0.842359 -0.189337 10 1 0 1.613412 1.847925 0.206929 11 1 0 1.893325 0.945405 -1.267784 12 6 0 2.978442 0.205608 0.450667 13 1 0 3.159189 -0.792470 0.055110 14 1 0 2.854351 0.122333 1.531256 15 1 0 3.865031 0.808903 0.261111 16 8 0 -1.889531 -0.168636 -0.507553 17 8 0 -2.208171 -0.494641 0.841460 18 1 0 -1.737165 -1.335880 0.931742 19 8 0 0.665636 -1.237774 -0.559497 20 8 0 -0.018825 -2.184050 0.011307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1706757 1.2761150 0.9116064 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7680004012 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7555885728 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000006 0.000106 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) = -497.865163364 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003777 0.000002317 -0.000000300 2 6 0.000018232 0.000010544 0.000004083 3 1 0.000003517 -0.000000069 -0.000004083 4 1 -0.000003275 -0.000002750 0.000002086 5 6 -0.000005422 -0.000010104 0.000018229 6 1 0.000010730 0.000013935 -0.000002285 7 6 -0.000016333 -0.000028738 0.000002807 8 1 0.000002050 0.000004922 0.000000396 9 6 -0.000004940 0.000001295 -0.000011000 10 1 -0.000008505 0.000006590 0.000006041 11 1 -0.000000618 0.000001923 -0.000001098 12 6 0.000006405 -0.000007541 -0.000002288 13 1 0.000000686 0.000000989 -0.000001144 14 1 -0.000000069 -0.000002350 0.000000206 15 1 -0.000002923 0.000005895 -0.000001749 16 8 0.000002007 -0.000001415 -0.000036124 17 8 -0.000034863 -0.000028564 0.000065283 18 1 0.000014331 0.000014259 -0.000032197 19 8 0.000023082 0.000022311 -0.000031158 20 8 -0.000007870 -0.000003447 0.000024295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065283 RMS 0.000015608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063664 RMS 0.000013070 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 3 2 4 5 6 7 8 9 10 DE= -1.68D-07 DEPred=-2.32D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.15D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00150 0.00316 0.00381 0.00521 0.00906 Eigenvalues --- 0.01962 0.03292 0.03415 0.03792 0.04336 Eigenvalues --- 0.04790 0.04826 0.05458 0.05473 0.05543 Eigenvalues --- 0.05764 0.05893 0.07619 0.08124 0.08475 Eigenvalues --- 0.12182 0.15617 0.15991 0.16000 0.16000 Eigenvalues --- 0.16024 0.16044 0.17029 0.18746 0.19473 Eigenvalues --- 0.20230 0.21872 0.23396 0.27876 0.29139 Eigenvalues --- 0.29193 0.29508 0.32330 0.33183 0.33861 Eigenvalues --- 0.33913 0.34054 0.34193 0.34218 0.34292 Eigenvalues --- 0.34307 0.34360 0.34511 0.35883 0.38210 Eigenvalues --- 0.43151 0.46049 0.51803 0.58680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.70920628D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87145 0.22311 -0.03932 -0.04890 -0.00635 Iteration 1 RMS(Cart)= 0.00059054 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 0.00001 0.00001 0.00000 0.00001 2.05707 R2 2.05783 -0.00001 0.00001 -0.00002 -0.00001 2.05781 R3 2.05624 0.00000 0.00001 0.00000 0.00000 2.05624 R4 2.87423 0.00000 -0.00004 0.00008 0.00004 2.87428 R5 2.06596 0.00001 -0.00001 0.00002 0.00001 2.06597 R6 2.89681 -0.00001 0.00000 0.00003 0.00003 2.89684 R7 2.67582 0.00002 0.00001 0.00000 0.00001 2.67583 R8 2.06065 0.00000 -0.00001 0.00001 0.00000 2.06066 R9 2.86850 -0.00001 -0.00007 0.00007 0.00001 2.86851 R10 2.74910 -0.00001 -0.00003 -0.00006 -0.00009 2.74900 R11 2.05899 0.00001 0.00001 0.00002 0.00002 2.05901 R12 2.06481 0.00000 0.00000 0.00000 0.00000 2.06480 R13 2.87916 0.00001 -0.00004 0.00007 0.00003 2.87920 R14 2.05737 0.00000 0.00001 -0.00002 -0.00001 2.05736 R15 2.06145 0.00000 0.00000 0.00000 0.00000 2.06146 R16 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R17 2.69088 0.00004 -0.00007 0.00017 0.00011 2.69099 R18 1.82989 -0.00001 0.00003 -0.00003 -0.00001 1.82989 R19 2.45646 0.00002 0.00001 0.00006 0.00007 2.45653 A1 1.90176 0.00000 0.00001 -0.00001 0.00000 1.90176 A2 1.88953 0.00000 0.00002 -0.00002 0.00000 1.88953 A3 1.94263 0.00000 -0.00005 -0.00001 -0.00006 1.94257 A4 1.89165 0.00000 0.00001 -0.00002 -0.00001 1.89164 A5 1.93709 0.00000 0.00002 0.00008 0.00010 1.93719 A6 1.89989 0.00000 -0.00001 -0.00002 -0.00003 1.89986 A7 1.92312 -0.00001 -0.00001 -0.00016 -0.00016 1.92295 A8 1.96154 -0.00002 -0.00005 -0.00007 -0.00012 1.96143 A9 1.95220 0.00003 0.00001 0.00021 0.00022 1.95241 A10 1.89370 0.00001 0.00001 -0.00009 -0.00008 1.89362 A11 1.77343 -0.00001 0.00002 -0.00002 0.00000 1.77343 A12 1.95000 0.00001 0.00003 0.00011 0.00014 1.95014 A13 1.91983 0.00001 -0.00004 0.00002 -0.00001 1.91981 A14 1.99071 -0.00003 0.00000 -0.00018 -0.00018 1.99053 A15 1.90065 0.00002 0.00001 0.00017 0.00018 1.90083 A16 1.93895 0.00001 -0.00001 -0.00010 -0.00011 1.93884 A17 1.85613 -0.00001 0.00005 0.00000 0.00005 1.85618 A18 1.85110 0.00000 -0.00001 0.00012 0.00011 1.85121 A19 1.88285 -0.00001 -0.00004 -0.00010 -0.00014 1.88271 A20 1.89867 0.00000 0.00003 0.00007 0.00009 1.89877 A21 1.97547 0.00000 -0.00004 0.00010 0.00006 1.97553 A22 1.86333 0.00000 0.00002 -0.00002 0.00001 1.86334 A23 1.91215 0.00000 0.00003 -0.00007 -0.00004 1.91211 A24 1.92751 0.00000 0.00000 0.00001 0.00002 1.92753 A25 1.94362 0.00000 -0.00001 0.00004 0.00004 1.94366 A26 1.93518 0.00000 0.00000 0.00000 0.00000 1.93518 A27 1.92961 -0.00001 -0.00002 -0.00002 -0.00004 1.92957 A28 1.88473 0.00000 0.00001 -0.00002 -0.00001 1.88472 A29 1.88543 0.00000 0.00001 0.00001 0.00002 1.88545 A30 1.88317 0.00000 0.00001 -0.00002 -0.00001 1.88317 A31 1.90741 0.00004 0.00002 0.00009 0.00011 1.90752 A32 1.75013 -0.00006 -0.00016 -0.00006 -0.00022 1.74991 A33 1.97507 -0.00005 -0.00007 -0.00003 -0.00010 1.97497 D1 -0.92485 0.00001 0.00020 0.00111 0.00131 -0.92354 D2 1.18941 -0.00001 0.00017 0.00084 0.00101 1.19042 D3 -2.88378 0.00000 0.00017 0.00111 0.00128 -2.88250 D4 -3.04621 0.00001 0.00021 0.00107 0.00127 -3.04494 D5 -0.93195 -0.00001 0.00018 0.00080 0.00098 -0.93098 D6 1.27804 0.00000 0.00018 0.00107 0.00125 1.27929 D7 1.15644 0.00001 0.00018 0.00106 0.00125 1.15768 D8 -3.01249 -0.00001 0.00016 0.00079 0.00095 -3.01154 D9 -0.80249 0.00000 0.00016 0.00106 0.00122 -0.80127 D10 1.05075 0.00001 -0.00021 0.00033 0.00012 1.05087 D11 -1.14111 0.00002 -0.00017 0.00059 0.00042 -1.14069 D12 3.07849 0.00001 -0.00016 0.00044 0.00027 3.07876 D13 -3.10140 -0.00001 -0.00025 0.00003 -0.00022 -3.10162 D14 0.98992 0.00000 -0.00020 0.00028 0.00008 0.99000 D15 -1.07366 0.00000 -0.00020 0.00013 -0.00006 -1.07373 D16 -1.16042 -0.00001 -0.00021 0.00002 -0.00019 -1.16061 D17 2.93090 0.00000 -0.00016 0.00027 0.00011 2.93101 D18 0.86732 0.00000 -0.00016 0.00012 -0.00004 0.86728 D19 -1.11976 -0.00001 -0.00019 -0.00040 -0.00059 -1.12035 D20 3.11244 -0.00001 -0.00020 -0.00030 -0.00050 3.11194 D21 1.09649 -0.00002 -0.00023 -0.00024 -0.00046 1.09603 D22 0.98395 -0.00001 0.00010 0.00022 0.00032 0.98427 D23 -1.03111 -0.00001 0.00008 0.00025 0.00033 -1.03078 D24 3.10256 -0.00001 0.00009 0.00012 0.00021 3.10277 D25 -1.19779 0.00000 0.00016 0.00041 0.00057 -1.19722 D26 3.07033 0.00000 0.00014 0.00044 0.00058 3.07092 D27 0.92082 0.00000 0.00015 0.00031 0.00046 0.92128 D28 3.07564 0.00000 0.00011 0.00040 0.00051 3.07615 D29 1.06058 0.00000 0.00009 0.00043 0.00052 1.06110 D30 -1.08893 0.00000 0.00009 0.00030 0.00039 -1.08854 D31 -1.47798 -0.00002 -0.00004 -0.00059 -0.00063 -1.47861 D32 0.59021 0.00000 -0.00005 -0.00048 -0.00053 0.58968 D33 2.65567 0.00000 -0.00004 -0.00054 -0.00058 2.65509 D34 1.06606 0.00000 -0.00001 0.00045 0.00044 1.06650 D35 -1.03304 0.00000 -0.00001 0.00044 0.00043 -1.03260 D36 -3.12091 0.00000 -0.00001 0.00048 0.00047 -3.12044 D37 -3.11509 0.00000 -0.00007 0.00034 0.00027 -3.11482 D38 1.06900 0.00000 -0.00007 0.00033 0.00027 1.06927 D39 -1.01887 0.00000 -0.00007 0.00037 0.00030 -1.01857 D40 -1.06745 0.00000 -0.00002 0.00028 0.00027 -1.06718 D41 3.11664 0.00000 -0.00002 0.00028 0.00026 3.11691 D42 1.02878 0.00000 -0.00002 0.00031 0.00029 1.02907 D43 -1.68305 0.00002 0.00008 0.00091 0.00099 -1.68206 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002628 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.186134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346971 2.804051 -0.112903 2 6 0 -1.097211 2.052765 0.127223 3 1 0 -1.159936 1.948559 1.209356 4 1 0 -2.059828 2.402559 -0.240207 5 6 0 -0.774790 0.719900 -0.530777 6 1 0 -0.618161 0.857293 -1.604004 7 6 0 0.476597 0.063292 0.063200 8 1 0 0.330667 -0.122405 1.127770 9 6 0 1.758509 0.837263 -0.185487 10 1 0 1.623631 1.843530 0.210015 11 1 0 1.904513 0.939347 -1.263512 12 6 0 2.981197 0.195773 0.458641 13 1 0 3.159342 -0.803065 0.063840 14 1 0 2.853233 0.113153 1.538831 15 1 0 3.870744 0.795586 0.271921 16 8 0 -1.885414 -0.158326 -0.515010 17 8 0 -2.209736 -0.482563 0.833134 18 1 0 -1.741943 -1.325396 0.925192 19 8 0 0.665556 -1.238705 -0.557509 20 8 0 -0.024289 -2.181673 0.012372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088555 0.000000 3 H 1.772328 1.088947 0.000000 4 H 1.763882 1.088114 1.765547 0.000000 5 C 2.168256 1.521002 2.164718 2.137076 0.000000 6 H 2.467143 2.157728 3.065840 2.515193 1.093264 7 C 2.867235 2.537513 2.747025 3.463766 1.532942 8 H 3.250016 2.787704 2.552929 3.736479 2.163860 9 C 2.882113 3.119354 3.420218 4.127087 2.559415 10 H 2.215886 2.730131 2.959385 3.752744 2.750225 11 H 3.141688 3.490586 4.065026 4.347890 2.786346 12 C 4.266906 4.493514 4.559037 5.547092 3.919323 13 H 5.033564 5.126210 5.247839 6.132554 4.260327 14 H 4.495605 4.621768 4.425246 5.704781 4.220660 15 H 4.687339 5.126599 5.245558 6.165739 4.714980 16 O 3.362168 2.433649 2.817573 2.581486 1.415986 17 O 3.894446 2.857255 2.674692 3.081957 2.316299 18 H 4.480616 3.530496 3.337403 3.918782 2.690440 19 O 4.191272 3.796048 4.075891 4.559299 2.431346 20 O 4.997725 4.369761 4.447615 5.022191 3.045880 6 7 8 9 10 6 H 0.000000 7 C 2.146742 0.000000 8 H 3.053305 1.090453 0.000000 9 C 2.767879 1.517951 2.164333 0.000000 10 H 3.047780 2.122849 2.525654 1.089581 0.000000 11 H 2.546871 2.136956 3.053283 1.092647 1.751492 12 C 4.200892 2.539084 2.752141 1.523606 2.149396 13 H 4.450621 2.819166 3.097846 2.171445 3.063371 14 H 4.741491 2.797923 2.566671 2.167032 2.504372 15 H 4.865508 3.478513 3.755973 2.161596 2.480229 16 O 1.955331 2.441831 2.758810 3.791829 4.104448 17 O 3.204366 2.847304 2.582668 4.304242 4.526996 18 H 3.524748 2.755613 2.404982 4.261909 4.677677 19 O 2.671383 1.454710 2.049010 2.375414 3.317706 20 O 3.492945 2.300725 2.368689 3.511622 4.353959 11 12 13 14 15 11 H 0.000000 12 C 2.162860 0.000000 13 H 2.524373 1.088706 0.000000 14 H 3.071774 1.090876 1.763166 0.000000 15 H 2.498857 1.089006 1.762122 1.762415 0.000000 16 O 4.016055 4.975670 5.118626 5.171725 5.887493 17 O 4.831646 5.248445 5.433373 5.146508 6.238659 18 H 4.818312 4.983942 5.003734 4.854031 6.035527 19 O 2.603338 2.907315 2.606689 3.317844 3.885810 20 O 3.884446 3.858024 3.469685 3.984524 4.909452 16 17 18 19 20 16 O 0.000000 17 O 1.424010 0.000000 18 H 1.859252 0.968335 0.000000 19 O 2.770645 3.282216 2.828776 0.000000 20 O 2.799259 2.887352 2.125273 1.299938 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362621 2.800223 -0.107724 2 6 0 -1.108880 2.045532 0.134120 3 1 0 -1.167611 1.940012 1.216351 4 1 0 -2.074171 2.391600 -0.229808 5 6 0 -0.782980 0.714684 -0.526243 6 1 0 -0.630458 0.853779 -1.599842 7 6 0 0.473119 0.062809 0.062982 8 1 0 0.331472 -0.124537 1.127841 9 6 0 1.750919 0.842445 -0.189144 10 1 0 1.613081 1.847748 0.207787 11 1 0 1.892951 0.946193 -1.267541 12 6 0 2.978420 0.205518 0.450341 13 1 0 3.159496 -0.792173 0.053976 14 1 0 2.854353 0.121309 1.530863 15 1 0 3.864802 0.809275 0.261295 16 8 0 -1.889818 -0.168255 -0.507699 17 8 0 -2.208337 -0.495170 0.841181 18 1 0 -1.736680 -1.336103 0.930877 19 8 0 0.665551 -1.237773 -0.559623 20 8 0 -0.018421 -2.184208 0.011589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1704347 1.2761611 0.9115500 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7581902201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7457773783 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000017 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865163452 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000189 -0.000002100 0.000003248 2 6 -0.000000393 -0.000002827 0.000003419 3 1 0.000000034 -0.000002891 0.000005724 4 1 -0.000002020 -0.000001815 0.000000800 5 6 0.000009706 -0.000010714 -0.000000505 6 1 0.000001072 0.000004835 -0.000004438 7 6 -0.000013685 0.000010416 0.000012878 8 1 0.000001009 -0.000004395 -0.000003336 9 6 0.000006586 0.000006994 0.000002907 10 1 -0.000002273 0.000001045 0.000000501 11 1 -0.000001440 -0.000000722 -0.000001956 12 6 -0.000003122 -0.000002179 -0.000003413 13 1 -0.000000062 -0.000001392 -0.000003413 14 1 -0.000000587 -0.000001126 -0.000000598 15 1 -0.000001734 0.000003729 -0.000002944 16 8 0.000012186 0.000003603 -0.000019607 17 8 -0.000002558 -0.000005213 0.000026750 18 1 -0.000000952 -0.000001043 -0.000000714 19 8 -0.000003686 -0.000007903 -0.000009775 20 8 0.000001729 0.000013698 -0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026750 RMS 0.000006711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027307 RMS 0.000005183 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -8.79D-08 DEPred=-7.19D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.34D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00157 0.00315 0.00382 0.00520 0.00949 Eigenvalues --- 0.02097 0.03292 0.03472 0.03848 0.04500 Eigenvalues --- 0.04780 0.04835 0.05457 0.05470 0.05541 Eigenvalues --- 0.05761 0.05882 0.07620 0.08153 0.08477 Eigenvalues --- 0.12171 0.15591 0.15979 0.16000 0.16000 Eigenvalues --- 0.16016 0.16078 0.16944 0.18650 0.19699 Eigenvalues --- 0.20287 0.22008 0.22937 0.27908 0.29164 Eigenvalues --- 0.29477 0.30125 0.33007 0.33232 0.33865 Eigenvalues --- 0.33930 0.34061 0.34190 0.34218 0.34294 Eigenvalues --- 0.34310 0.34372 0.34583 0.35917 0.37698 Eigenvalues --- 0.43403 0.46513 0.52090 0.59254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.88113103D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85888 0.14138 -0.04297 0.04048 0.00223 Iteration 1 RMS(Cart)= 0.00011179 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R2 2.05781 0.00000 0.00000 0.00001 0.00001 2.05782 R3 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.87428 -0.00001 -0.00001 -0.00001 -0.00002 2.87426 R5 2.06597 0.00001 0.00000 0.00001 0.00002 2.06599 R6 2.89684 -0.00002 -0.00002 -0.00005 -0.00007 2.89677 R7 2.67583 -0.00001 0.00001 -0.00001 0.00000 2.67583 R8 2.06066 0.00000 0.00000 -0.00001 -0.00001 2.06065 R9 2.86851 0.00000 0.00000 0.00000 0.00000 2.86851 R10 2.74900 0.00000 0.00002 -0.00001 0.00002 2.74902 R11 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R12 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R13 2.87920 -0.00001 0.00000 -0.00001 -0.00002 2.87918 R14 2.05736 0.00000 0.00000 0.00000 0.00001 2.05736 R15 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R16 2.05792 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.69099 0.00003 0.00000 0.00008 0.00008 2.69107 R18 1.82989 0.00000 0.00000 0.00000 0.00000 1.82988 R19 2.45653 -0.00001 -0.00001 0.00001 -0.00001 2.45652 A1 1.90176 0.00000 0.00000 0.00001 0.00001 1.90177 A2 1.88953 0.00000 0.00000 0.00001 0.00001 1.88954 A3 1.94257 0.00000 0.00002 -0.00002 -0.00001 1.94257 A4 1.89164 0.00000 0.00001 0.00001 0.00002 1.89166 A5 1.93719 0.00000 -0.00003 0.00002 -0.00001 1.93718 A6 1.89986 0.00000 0.00000 -0.00002 -0.00002 1.89984 A7 1.92295 0.00000 0.00001 -0.00001 0.00001 1.92296 A8 1.96143 0.00000 0.00001 0.00000 0.00001 1.96144 A9 1.95241 0.00000 -0.00002 -0.00002 -0.00004 1.95238 A10 1.89362 0.00000 0.00001 0.00000 0.00001 1.89363 A11 1.77343 0.00000 0.00001 0.00003 0.00004 1.77347 A12 1.95014 -0.00001 -0.00003 0.00000 -0.00003 1.95011 A13 1.91981 0.00000 0.00000 0.00003 0.00004 1.91985 A14 1.99053 0.00000 0.00002 -0.00001 0.00002 1.99054 A15 1.90083 -0.00001 -0.00004 -0.00004 -0.00008 1.90075 A16 1.93884 0.00000 0.00003 0.00002 0.00004 1.93888 A17 1.85618 0.00000 -0.00001 0.00000 0.00000 1.85618 A18 1.85121 0.00001 -0.00001 -0.00001 -0.00002 1.85119 A19 1.88271 0.00000 0.00002 -0.00001 0.00002 1.88273 A20 1.89877 0.00000 -0.00002 -0.00001 -0.00003 1.89874 A21 1.97553 0.00000 -0.00001 -0.00002 -0.00003 1.97550 A22 1.86334 0.00000 0.00000 0.00002 0.00002 1.86335 A23 1.91211 0.00000 0.00001 0.00003 0.00003 1.91214 A24 1.92753 0.00000 0.00000 -0.00001 -0.00001 1.92752 A25 1.94366 0.00000 -0.00001 0.00001 0.00000 1.94366 A26 1.93518 0.00000 0.00000 -0.00001 -0.00001 1.93518 A27 1.92957 0.00000 0.00000 -0.00003 -0.00003 1.92954 A28 1.88472 0.00000 0.00000 0.00000 0.00000 1.88472 A29 1.88545 0.00000 0.00000 0.00002 0.00002 1.88547 A30 1.88317 0.00000 0.00000 0.00001 0.00001 1.88318 A31 1.90752 -0.00001 0.00000 -0.00001 -0.00002 1.90751 A32 1.74991 0.00000 0.00004 -0.00009 -0.00005 1.74986 A33 1.97497 -0.00002 0.00000 -0.00006 -0.00006 1.97490 D1 -0.92354 0.00000 -0.00032 0.00014 -0.00018 -0.92373 D2 1.19042 0.00000 -0.00029 0.00013 -0.00016 1.19026 D3 -2.88250 0.00000 -0.00033 0.00012 -0.00022 -2.88272 D4 -3.04494 0.00000 -0.00031 0.00013 -0.00018 -3.04512 D5 -0.93098 0.00000 -0.00028 0.00012 -0.00016 -0.93113 D6 1.27929 0.00000 -0.00033 0.00011 -0.00021 1.27908 D7 1.15768 0.00000 -0.00030 0.00012 -0.00018 1.15750 D8 -3.01154 0.00000 -0.00027 0.00011 -0.00016 -3.01170 D9 -0.80127 0.00000 -0.00032 0.00010 -0.00022 -0.80149 D10 1.05087 0.00000 0.00007 0.00004 0.00011 1.05098 D11 -1.14069 0.00000 0.00001 0.00000 0.00001 -1.14068 D12 3.07876 0.00000 0.00004 0.00004 0.00008 3.07884 D13 -3.10162 0.00000 0.00011 0.00003 0.00013 -3.10149 D14 0.99000 0.00000 0.00005 -0.00002 0.00003 0.99003 D15 -1.07373 0.00000 0.00008 0.00003 0.00010 -1.07363 D16 -1.16061 0.00000 0.00011 0.00006 0.00017 -1.16044 D17 2.93101 0.00000 0.00006 0.00002 0.00007 2.93108 D18 0.86728 0.00000 0.00009 0.00006 0.00014 0.86742 D19 -1.12035 0.00000 0.00002 0.00008 0.00010 -1.12024 D20 3.11194 0.00000 0.00001 0.00008 0.00009 3.11203 D21 1.09603 0.00000 0.00000 0.00007 0.00007 1.09610 D22 0.98427 0.00000 -0.00016 0.00013 -0.00003 0.98424 D23 -1.03078 0.00000 -0.00015 0.00011 -0.00004 -1.03082 D24 3.10277 0.00001 -0.00014 0.00014 0.00001 3.10278 D25 -1.19722 0.00000 -0.00020 0.00008 -0.00013 -1.19735 D26 3.07092 0.00000 -0.00020 0.00006 -0.00014 3.07078 D27 0.92128 0.00000 -0.00018 0.00009 -0.00009 0.92119 D28 3.07615 -0.00001 -0.00020 0.00007 -0.00013 3.07601 D29 1.06110 -0.00001 -0.00020 0.00005 -0.00014 1.06096 D30 -1.08854 0.00000 -0.00018 0.00009 -0.00009 -1.08863 D31 -1.47861 0.00000 0.00013 -0.00002 0.00010 -1.47850 D32 0.58968 0.00000 0.00011 0.00000 0.00010 0.58979 D33 2.65509 0.00000 0.00013 0.00001 0.00014 2.65523 D34 1.06650 0.00000 -0.00008 0.00004 -0.00004 1.06646 D35 -1.03260 0.00000 -0.00008 0.00003 -0.00004 -1.03265 D36 -3.12044 0.00000 -0.00008 0.00005 -0.00003 -3.12047 D37 -3.11482 0.00000 -0.00005 0.00004 -0.00001 -3.11483 D38 1.06927 0.00000 -0.00005 0.00003 -0.00001 1.06925 D39 -1.01857 0.00000 -0.00005 0.00005 0.00000 -1.01857 D40 -1.06718 0.00000 -0.00004 0.00007 0.00003 -1.06715 D41 3.11691 0.00000 -0.00004 0.00007 0.00002 3.11693 D42 1.02907 0.00000 -0.00005 0.00008 0.00003 1.02910 D43 -1.68206 0.00000 -0.00012 -0.00009 -0.00021 -1.68227 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-6.770836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.521 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5329 -DE/DX = 0.0 ! ! R7 R(5,16) 1.416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.518 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4547 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0896 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5236 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9629 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.262 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3013 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.383 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9931 -DE/DX = 0.0 ! ! A6 A(4,2,5) 108.8538 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1771 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.3814 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8651 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4967 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6098 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.7348 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.9972 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.0488 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.9094 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0871 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.3514 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0664 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.8715 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.7912 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1894 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7613 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5557 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4391 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3635 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8778 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5562 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9863 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0283 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8974 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.293 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.2627 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.1572 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -52.9152 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.206 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -165.1552 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -174.4622 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.341 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 73.2978 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 66.3304 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.5484 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -45.9096 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.2105 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.3569 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 176.4001 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.7098 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.7229 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -61.5202 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.4983 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 167.9343 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 49.6913 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.1912 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.3011 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.7977 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 56.3942 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -59.0593 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 177.7756 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -68.5959 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 175.9506 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 52.7855 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 176.2501 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 60.7966 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -62.3685 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -84.7179 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 33.7864 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 152.1256 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.1057 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.1638 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.788 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.4661 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.2644 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.3598 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.1449 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.5855 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.9614 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -96.3749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346971 2.804051 -0.112903 2 6 0 -1.097211 2.052765 0.127223 3 1 0 -1.159936 1.948559 1.209356 4 1 0 -2.059828 2.402559 -0.240207 5 6 0 -0.774790 0.719900 -0.530777 6 1 0 -0.618161 0.857293 -1.604004 7 6 0 0.476597 0.063292 0.063200 8 1 0 0.330667 -0.122405 1.127770 9 6 0 1.758509 0.837263 -0.185487 10 1 0 1.623631 1.843530 0.210015 11 1 0 1.904513 0.939347 -1.263512 12 6 0 2.981197 0.195773 0.458641 13 1 0 3.159342 -0.803065 0.063840 14 1 0 2.853233 0.113153 1.538831 15 1 0 3.870744 0.795586 0.271921 16 8 0 -1.885414 -0.158326 -0.515010 17 8 0 -2.209736 -0.482563 0.833134 18 1 0 -1.741943 -1.325396 0.925192 19 8 0 0.665556 -1.238705 -0.557509 20 8 0 -0.024289 -2.181673 0.012372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088555 0.000000 3 H 1.772328 1.088947 0.000000 4 H 1.763882 1.088114 1.765547 0.000000 5 C 2.168256 1.521002 2.164718 2.137076 0.000000 6 H 2.467143 2.157728 3.065840 2.515193 1.093264 7 C 2.867235 2.537513 2.747025 3.463766 1.532942 8 H 3.250016 2.787704 2.552929 3.736479 2.163860 9 C 2.882113 3.119354 3.420218 4.127087 2.559415 10 H 2.215886 2.730131 2.959385 3.752744 2.750225 11 H 3.141688 3.490586 4.065026 4.347890 2.786346 12 C 4.266906 4.493514 4.559037 5.547092 3.919323 13 H 5.033564 5.126210 5.247839 6.132554 4.260327 14 H 4.495605 4.621768 4.425246 5.704781 4.220660 15 H 4.687339 5.126599 5.245558 6.165739 4.714980 16 O 3.362168 2.433649 2.817573 2.581486 1.415986 17 O 3.894446 2.857255 2.674692 3.081957 2.316299 18 H 4.480616 3.530496 3.337403 3.918782 2.690440 19 O 4.191272 3.796048 4.075891 4.559299 2.431346 20 O 4.997725 4.369761 4.447615 5.022191 3.045880 6 7 8 9 10 6 H 0.000000 7 C 2.146742 0.000000 8 H 3.053305 1.090453 0.000000 9 C 2.767879 1.517951 2.164333 0.000000 10 H 3.047780 2.122849 2.525654 1.089581 0.000000 11 H 2.546871 2.136956 3.053283 1.092647 1.751492 12 C 4.200892 2.539084 2.752141 1.523606 2.149396 13 H 4.450621 2.819166 3.097846 2.171445 3.063371 14 H 4.741491 2.797923 2.566671 2.167032 2.504372 15 H 4.865508 3.478513 3.755973 2.161596 2.480229 16 O 1.955331 2.441831 2.758810 3.791829 4.104448 17 O 3.204366 2.847304 2.582668 4.304242 4.526996 18 H 3.524748 2.755613 2.404982 4.261909 4.677677 19 O 2.671383 1.454710 2.049010 2.375414 3.317706 20 O 3.492945 2.300725 2.368689 3.511622 4.353959 11 12 13 14 15 11 H 0.000000 12 C 2.162860 0.000000 13 H 2.524373 1.088706 0.000000 14 H 3.071774 1.090876 1.763166 0.000000 15 H 2.498857 1.089006 1.762122 1.762415 0.000000 16 O 4.016055 4.975670 5.118626 5.171725 5.887493 17 O 4.831646 5.248445 5.433373 5.146508 6.238659 18 H 4.818312 4.983942 5.003734 4.854031 6.035527 19 O 2.603338 2.907315 2.606689 3.317844 3.885810 20 O 3.884446 3.858024 3.469685 3.984524 4.909452 16 17 18 19 20 16 O 0.000000 17 O 1.424010 0.000000 18 H 1.859252 0.968335 0.000000 19 O 2.770645 3.282216 2.828776 0.000000 20 O 2.799259 2.887352 2.125273 1.299938 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362621 2.800223 -0.107724 2 6 0 -1.108880 2.045532 0.134120 3 1 0 -1.167611 1.940012 1.216351 4 1 0 -2.074171 2.391600 -0.229808 5 6 0 -0.782980 0.714684 -0.526243 6 1 0 -0.630458 0.853779 -1.599842 7 6 0 0.473119 0.062809 0.062982 8 1 0 0.331472 -0.124537 1.127841 9 6 0 1.750919 0.842445 -0.189144 10 1 0 1.613081 1.847748 0.207787 11 1 0 1.892951 0.946193 -1.267541 12 6 0 2.978420 0.205518 0.450341 13 1 0 3.159496 -0.792173 0.053976 14 1 0 2.854353 0.121309 1.530863 15 1 0 3.864802 0.809275 0.261295 16 8 0 -1.889818 -0.168255 -0.507699 17 8 0 -2.208337 -0.495170 0.841181 18 1 0 -1.736680 -1.336103 0.930877 19 8 0 0.665551 -1.237773 -0.559623 20 8 0 -0.018421 -2.184208 0.011589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1704347 1.2761611 0.9115500 ********************************************************************** 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 -- -19.38370 -19.33439 -19.31533 -19.30408 -10.36415 Alpha occ. eigenvalues -- -10.35975 -10.31010 -10.28934 -10.28907 -1.31981 Alpha occ. eigenvalues -- -1.23756 -1.02956 -0.99702 -0.89840 -0.86210 Alpha occ. eigenvalues -- -0.79359 -0.73117 -0.70386 -0.64353 -0.62495 Alpha occ. eigenvalues -- -0.61506 -0.58586 -0.57489 -0.55742 -0.53894 Alpha occ. eigenvalues -- -0.51508 -0.50333 -0.49138 -0.48729 -0.47527 Alpha occ. eigenvalues -- -0.44945 -0.44487 -0.43902 -0.38808 -0.38363 Alpha occ. eigenvalues -- -0.37486 -0.35599 Alpha virt. eigenvalues -- 0.02581 0.03377 0.03661 0.04315 0.05287 Alpha virt. eigenvalues -- 0.05529 0.05910 0.06103 0.06826 0.07960 Alpha virt. eigenvalues -- 0.08200 0.09802 0.10133 0.10775 0.11040 Alpha virt. eigenvalues -- 0.11496 0.11673 0.12267 0.12697 0.13038 Alpha virt. eigenvalues -- 0.13567 0.14002 0.14597 0.14776 0.15083 Alpha virt. eigenvalues -- 0.15398 0.15704 0.16309 0.16899 0.17605 Alpha virt. eigenvalues -- 0.18180 0.18818 0.19720 0.20133 0.20505 Alpha virt. eigenvalues -- 0.20995 0.21658 0.22154 0.22440 0.22865 Alpha virt. eigenvalues -- 0.23504 0.23774 0.24748 0.25409 0.25872 Alpha virt. eigenvalues -- 0.25915 0.26562 0.26752 0.27623 0.28011 Alpha virt. eigenvalues -- 0.28111 0.28577 0.29458 0.30173 0.30565 Alpha virt. eigenvalues -- 0.30816 0.31575 0.31960 0.32072 0.33091 Alpha virt. eigenvalues -- 0.33663 0.34239 0.34283 0.35086 0.35368 Alpha virt. eigenvalues -- 0.36366 0.36805 0.37335 0.37766 0.37886 Alpha virt. eigenvalues -- 0.38088 0.38536 0.38620 0.39142 0.39688 Alpha virt. eigenvalues -- 0.40134 0.41364 0.41959 0.42249 0.42710 Alpha virt. eigenvalues -- 0.43387 0.43821 0.43915 0.44312 0.44579 Alpha virt. eigenvalues -- 0.45030 0.45186 0.45408 0.46458 0.46918 Alpha virt. eigenvalues -- 0.47430 0.47866 0.48760 0.49720 0.50297 Alpha virt. eigenvalues -- 0.50501 0.51348 0.52175 0.52492 0.53195 Alpha virt. eigenvalues -- 0.53708 0.54209 0.54777 0.55152 0.55515 Alpha virt. eigenvalues -- 0.55777 0.56490 0.57063 0.57795 0.58087 Alpha virt. eigenvalues -- 0.59336 0.59651 0.60590 0.60853 0.61435 Alpha virt. eigenvalues -- 0.62016 0.62552 0.63089 0.63781 0.64633 Alpha virt. eigenvalues -- 0.65352 0.66848 0.67413 0.68691 0.69337 Alpha virt. eigenvalues -- 0.69746 0.70432 0.71049 0.72943 0.73368 Alpha virt. eigenvalues -- 0.74224 0.74606 0.75399 0.75991 0.76376 Alpha virt. eigenvalues -- 0.76523 0.78136 0.78687 0.78943 0.79687 Alpha virt. eigenvalues -- 0.80509 0.81112 0.82240 0.83034 0.83519 Alpha virt. eigenvalues -- 0.83638 0.84306 0.85076 0.85270 0.85893 Alpha virt. eigenvalues -- 0.86886 0.87102 0.88064 0.88251 0.88666 Alpha virt. eigenvalues -- 0.89704 0.90234 0.91247 0.91758 0.92079 Alpha virt. eigenvalues -- 0.93038 0.93704 0.94145 0.94681 0.95357 Alpha virt. eigenvalues -- 0.95570 0.96588 0.96893 0.97484 0.98171 Alpha virt. eigenvalues -- 0.99051 0.99548 1.00835 1.01116 1.01465 Alpha virt. eigenvalues -- 1.02143 1.03278 1.03853 1.04548 1.04967 Alpha virt. eigenvalues -- 1.05265 1.06948 1.07764 1.08252 1.08697 Alpha virt. eigenvalues -- 1.09254 1.09613 1.10254 1.10697 1.11848 Alpha virt. eigenvalues -- 1.11974 1.13025 1.13578 1.13946 1.14422 Alpha virt. eigenvalues -- 1.15520 1.15651 1.16529 1.17993 1.18973 Alpha virt. eigenvalues -- 1.19648 1.20068 1.21086 1.21975 1.22691 Alpha virt. eigenvalues -- 1.23210 1.24059 1.24705 1.25758 1.26434 Alpha virt. eigenvalues -- 1.26910 1.27534 1.28685 1.29265 1.29969 Alpha virt. eigenvalues -- 1.31327 1.32816 1.33356 1.34306 1.34671 Alpha virt. eigenvalues -- 1.34830 1.35888 1.36116 1.36870 1.37954 Alpha virt. eigenvalues -- 1.38510 1.39767 1.40814 1.41001 1.42625 Alpha virt. eigenvalues -- 1.43296 1.44133 1.44956 1.45411 1.45953 Alpha virt. eigenvalues -- 1.47823 1.48301 1.48705 1.50281 1.51288 Alpha virt. eigenvalues -- 1.52180 1.52941 1.53358 1.54129 1.54473 Alpha virt. eigenvalues -- 1.55588 1.56001 1.56901 1.57382 1.58289 Alpha virt. eigenvalues -- 1.58967 1.59113 1.60023 1.60179 1.60649 Alpha virt. eigenvalues -- 1.61489 1.62740 1.63990 1.64189 1.64305 Alpha virt. eigenvalues -- 1.65839 1.66956 1.67733 1.68042 1.68906 Alpha virt. eigenvalues -- 1.69858 1.70375 1.71773 1.72052 1.73625 Alpha virt. eigenvalues -- 1.73945 1.75152 1.76040 1.76294 1.76540 Alpha virt. eigenvalues -- 1.77903 1.78241 1.78756 1.79950 1.80525 Alpha virt. eigenvalues -- 1.81846 1.82471 1.83014 1.85265 1.85413 Alpha virt. eigenvalues -- 1.86035 1.87092 1.87892 1.88872 1.88964 Alpha virt. eigenvalues -- 1.90874 1.91963 1.93083 1.94211 1.95218 Alpha virt. eigenvalues -- 1.97235 1.97711 1.98480 1.98948 1.99570 Alpha virt. eigenvalues -- 2.01238 2.02608 2.03138 2.04021 2.05867 Alpha virt. eigenvalues -- 2.06179 2.06461 2.09058 2.09537 2.11156 Alpha virt. eigenvalues -- 2.12101 2.13121 2.14047 2.15201 2.15863 Alpha virt. eigenvalues -- 2.16743 2.17746 2.18634 2.19162 2.20846 Alpha virt. eigenvalues -- 2.21254 2.21709 2.22938 2.23437 2.25633 Alpha virt. eigenvalues -- 2.25951 2.27157 2.28014 2.30028 2.30866 Alpha virt. eigenvalues -- 2.32452 2.32582 2.33193 2.35875 2.36429 Alpha virt. eigenvalues -- 2.38499 2.38734 2.38866 2.41354 2.42539 Alpha virt. eigenvalues -- 2.45131 2.46309 2.47820 2.48340 2.49522 Alpha virt. eigenvalues -- 2.51087 2.52346 2.54071 2.56343 2.57705 Alpha virt. eigenvalues -- 2.59685 2.60904 2.63120 2.65654 2.65838 Alpha virt. eigenvalues -- 2.67219 2.68999 2.72177 2.73539 2.74536 Alpha virt. eigenvalues -- 2.76138 2.78060 2.80247 2.80907 2.84172 Alpha virt. eigenvalues -- 2.85172 2.86327 2.90232 2.90685 2.92723 Alpha virt. eigenvalues -- 2.95679 2.96605 2.98607 2.99270 3.01052 Alpha virt. eigenvalues -- 3.04506 3.07332 3.07894 3.08859 3.10502 Alpha virt. eigenvalues -- 3.13831 3.14891 3.17245 3.20390 3.21091 Alpha virt. eigenvalues -- 3.22111 3.22761 3.25467 3.26264 3.26922 Alpha virt. eigenvalues -- 3.28602 3.30178 3.32213 3.32943 3.35182 Alpha virt. eigenvalues -- 3.35615 3.39974 3.40496 3.41485 3.42538 Alpha virt. eigenvalues -- 3.44124 3.45596 3.46864 3.47845 3.47945 Alpha virt. eigenvalues -- 3.49614 3.51044 3.53054 3.53308 3.54637 Alpha virt. eigenvalues -- 3.54981 3.57609 3.58137 3.59457 3.61316 Alpha virt. eigenvalues -- 3.62724 3.64233 3.65650 3.65803 3.67333 Alpha virt. eigenvalues -- 3.69123 3.70044 3.71168 3.71816 3.73589 Alpha virt. eigenvalues -- 3.73877 3.75423 3.75849 3.77168 3.79407 Alpha virt. eigenvalues -- 3.80720 3.81435 3.83076 3.84639 3.85401 Alpha virt. eigenvalues -- 3.86795 3.88110 3.91317 3.92497 3.94438 Alpha virt. eigenvalues -- 3.96144 3.97304 3.98194 3.99297 4.00587 Alpha virt. eigenvalues -- 4.02614 4.03523 4.04243 4.04960 4.05626 Alpha virt. eigenvalues -- 4.07535 4.08361 4.10651 4.12657 4.12671 Alpha virt. eigenvalues -- 4.13170 4.13851 4.16324 4.17744 4.18991 Alpha virt. eigenvalues -- 4.21187 4.22117 4.23631 4.25323 4.26901 Alpha virt. eigenvalues -- 4.28301 4.30386 4.33216 4.33560 4.35893 Alpha virt. eigenvalues -- 4.36427 4.37783 4.40514 4.41905 4.43607 Alpha virt. eigenvalues -- 4.44543 4.46110 4.47443 4.48141 4.51565 Alpha virt. eigenvalues -- 4.51662 4.52528 4.54007 4.56070 4.57098 Alpha virt. eigenvalues -- 4.58002 4.58480 4.60971 4.62090 4.62953 Alpha virt. eigenvalues -- 4.64974 4.66394 4.69406 4.69555 4.72852 Alpha virt. eigenvalues -- 4.73950 4.74732 4.77405 4.78645 4.81525 Alpha virt. eigenvalues -- 4.84229 4.85943 4.86482 4.87698 4.88838 Alpha virt. eigenvalues -- 4.90168 4.92799 4.93184 4.94211 4.97806 Alpha virt. eigenvalues -- 4.99632 5.00293 5.01243 5.02113 5.04854 Alpha virt. eigenvalues -- 5.07108 5.07753 5.09281 5.10655 5.12906 Alpha virt. eigenvalues -- 5.14489 5.15574 5.18203 5.19207 5.19714 Alpha virt. eigenvalues -- 5.20104 5.21606 5.22895 5.24219 5.27323 Alpha virt. eigenvalues -- 5.30060 5.30637 5.31679 5.33823 5.36639 Alpha virt. eigenvalues -- 5.40001 5.42838 5.43873 5.44608 5.46420 Alpha virt. eigenvalues -- 5.50113 5.51373 5.52925 5.57087 5.59547 Alpha virt. eigenvalues -- 5.62134 5.63375 5.64106 5.68672 5.73482 Alpha virt. eigenvalues -- 5.76934 5.77835 5.82848 5.85592 5.89003 Alpha virt. eigenvalues -- 5.90501 5.92342 5.94040 5.96246 5.97003 Alpha virt. eigenvalues -- 5.99722 6.01708 6.04693 6.06041 6.10994 Alpha virt. eigenvalues -- 6.16795 6.23262 6.25230 6.28152 6.30314 Alpha virt. eigenvalues -- 6.34299 6.38492 6.40164 6.43659 6.45200 Alpha virt. eigenvalues -- 6.46763 6.48287 6.50787 6.54175 6.55532 Alpha virt. eigenvalues -- 6.56452 6.57630 6.62001 6.63967 6.65779 Alpha virt. eigenvalues -- 6.67138 6.68189 6.71453 6.72858 6.79779 Alpha virt. eigenvalues -- 6.81065 6.81949 6.87213 6.93142 6.95075 Alpha virt. eigenvalues -- 6.96979 6.98826 7.00888 7.02985 7.05374 Alpha virt. eigenvalues -- 7.07895 7.11581 7.13046 7.15179 7.19541 Alpha virt. eigenvalues -- 7.23256 7.26262 7.29968 7.32895 7.42004 Alpha virt. eigenvalues -- 7.44415 7.47052 7.51364 7.67100 7.75040 Alpha virt. eigenvalues -- 7.79072 7.86836 7.96253 8.24815 8.37866 Alpha virt. eigenvalues -- 8.41046 13.71378 15.29101 15.48132 15.54831 Alpha virt. eigenvalues -- 17.31505 17.45384 17.66863 18.14207 19.16851 Beta occ. eigenvalues -- -19.37456 -19.31780 -19.31521 -19.30408 -10.36446 Beta occ. eigenvalues -- -10.35944 -10.31004 -10.28933 -10.28900 -1.29168 Beta occ. eigenvalues -- -1.23701 -1.02518 -0.97563 -0.88504 -0.86160 Beta occ. eigenvalues -- -0.78729 -0.73028 -0.70018 -0.63299 -0.61207 Beta occ. eigenvalues -- -0.59735 -0.58347 -0.56684 -0.54128 -0.51913 Beta occ. eigenvalues -- -0.50841 -0.49709 -0.48978 -0.47944 -0.47004 Beta occ. eigenvalues -- -0.44812 -0.44425 -0.43034 -0.38353 -0.36527 Beta occ. eigenvalues -- -0.35907 Beta virt. eigenvalues -- -0.04268 0.02588 0.03405 0.03669 0.04355 Beta virt. eigenvalues -- 0.05306 0.05533 0.05937 0.06145 0.06844 Beta virt. eigenvalues -- 0.07982 0.08251 0.09821 0.10157 0.10809 Beta virt. eigenvalues -- 0.11148 0.11514 0.11687 0.12297 0.12790 Beta virt. eigenvalues -- 0.13094 0.13674 0.14133 0.14690 0.14927 Beta virt. eigenvalues -- 0.15112 0.15439 0.15745 0.16362 0.16926 Beta virt. eigenvalues -- 0.17824 0.18211 0.18964 0.19776 0.20192 Beta virt. eigenvalues -- 0.20560 0.21203 0.21688 0.22206 0.22574 Beta virt. eigenvalues -- 0.23032 0.23666 0.24234 0.24876 0.25472 Beta virt. eigenvalues -- 0.25898 0.26076 0.26715 0.26811 0.27673 Beta virt. eigenvalues -- 0.28062 0.28136 0.28739 0.29639 0.30197 Beta virt. eigenvalues -- 0.30621 0.30901 0.31704 0.32039 0.32171 Beta virt. eigenvalues -- 0.33152 0.33726 0.34276 0.34315 0.35148 Beta virt. eigenvalues -- 0.35410 0.36425 0.36832 0.37358 0.37808 Beta virt. eigenvalues -- 0.37913 0.38133 0.38598 0.38705 0.39181 Beta virt. eigenvalues -- 0.39745 0.40157 0.41443 0.41994 0.42258 Beta virt. eigenvalues -- 0.42753 0.43426 0.43845 0.43934 0.44371 Beta virt. eigenvalues -- 0.44595 0.45062 0.45212 0.45429 0.46522 Beta virt. eigenvalues -- 0.46936 0.47469 0.47920 0.48785 0.49781 Beta virt. eigenvalues -- 0.50377 0.50535 0.51384 0.52247 0.52541 Beta virt. eigenvalues -- 0.53218 0.53740 0.54233 0.54792 0.55199 Beta virt. eigenvalues -- 0.55552 0.55805 0.56516 0.57104 0.57819 Beta virt. eigenvalues -- 0.58102 0.59375 0.59702 0.60628 0.60903 Beta virt. eigenvalues -- 0.61504 0.62185 0.62598 0.63113 0.63803 Beta virt. eigenvalues -- 0.64708 0.65453 0.66893 0.67460 0.68782 Beta virt. eigenvalues -- 0.69415 0.69794 0.70488 0.71179 0.73010 Beta virt. eigenvalues -- 0.73460 0.74368 0.74646 0.75501 0.76160 Beta virt. eigenvalues -- 0.76479 0.76771 0.78145 0.78696 0.79026 Beta virt. eigenvalues -- 0.79708 0.80663 0.81181 0.82317 0.83083 Beta virt. eigenvalues -- 0.83563 0.83721 0.84382 0.85173 0.85348 Beta virt. eigenvalues -- 0.85944 0.86936 0.87233 0.88164 0.88298 Beta virt. eigenvalues -- 0.88698 0.89743 0.90310 0.91328 0.91774 Beta virt. eigenvalues -- 0.92104 0.93101 0.93896 0.94219 0.94752 Beta virt. eigenvalues -- 0.95418 0.95673 0.96686 0.96918 0.97560 Beta virt. eigenvalues -- 0.98202 0.99152 0.99605 1.00850 1.01357 Beta virt. eigenvalues -- 1.01522 1.02275 1.03357 1.03901 1.04687 Beta virt. eigenvalues -- 1.04992 1.05313 1.07069 1.07855 1.08314 Beta virt. eigenvalues -- 1.08715 1.09261 1.09754 1.10281 1.10722 Beta virt. eigenvalues -- 1.11871 1.12050 1.13119 1.13634 1.13969 Beta virt. eigenvalues -- 1.14493 1.15593 1.15753 1.16570 1.18046 Beta virt. eigenvalues -- 1.19022 1.19693 1.20139 1.21148 1.22019 Beta virt. eigenvalues -- 1.22727 1.23393 1.24097 1.24734 1.25790 Beta virt. eigenvalues -- 1.26477 1.26980 1.27643 1.28790 1.29298 Beta virt. eigenvalues -- 1.29987 1.31457 1.32830 1.33445 1.34342 Beta virt. eigenvalues -- 1.34751 1.34992 1.35925 1.36152 1.36882 Beta virt. eigenvalues -- 1.38003 1.38589 1.39859 1.40868 1.41076 Beta virt. eigenvalues -- 1.42774 1.43467 1.44188 1.45110 1.45501 Beta virt. eigenvalues -- 1.46007 1.47899 1.48383 1.49056 1.50308 Beta virt. eigenvalues -- 1.51360 1.52251 1.53046 1.53418 1.54210 Beta virt. eigenvalues -- 1.54546 1.55626 1.56050 1.56994 1.57408 Beta virt. eigenvalues -- 1.58397 1.59015 1.59193 1.60091 1.60254 Beta virt. eigenvalues -- 1.60725 1.61611 1.62766 1.64068 1.64250 Beta virt. eigenvalues -- 1.64382 1.65905 1.66991 1.67838 1.68096 Beta virt. eigenvalues -- 1.69001 1.69895 1.70415 1.71826 1.72119 Beta virt. eigenvalues -- 1.73645 1.74133 1.75185 1.76160 1.76367 Beta virt. eigenvalues -- 1.76587 1.77937 1.78346 1.78934 1.80066 Beta virt. eigenvalues -- 1.80675 1.81910 1.82619 1.83111 1.85349 Beta virt. eigenvalues -- 1.85504 1.86095 1.87169 1.87932 1.88993 Beta virt. eigenvalues -- 1.89024 1.90963 1.91998 1.93174 1.94285 Beta virt. eigenvalues -- 1.95353 1.97322 1.97809 1.98770 1.99027 Beta virt. eigenvalues -- 1.99663 2.01434 2.02740 2.03335 2.04103 Beta virt. eigenvalues -- 2.06045 2.06429 2.06822 2.09170 2.09768 Beta virt. eigenvalues -- 2.11340 2.12473 2.13446 2.14238 2.15398 Beta virt. eigenvalues -- 2.16515 2.16962 2.17870 2.18823 2.19493 Beta virt. eigenvalues -- 2.21357 2.21398 2.22180 2.23610 2.24069 Beta virt. eigenvalues -- 2.25755 2.26068 2.27379 2.28245 2.30162 Beta virt. eigenvalues -- 2.30936 2.32741 2.33032 2.33529 2.36177 Beta virt. eigenvalues -- 2.36555 2.38757 2.39094 2.39298 2.41691 Beta virt. eigenvalues -- 2.42731 2.45458 2.46650 2.48282 2.48652 Beta virt. eigenvalues -- 2.49730 2.51453 2.52544 2.54292 2.56614 Beta virt. eigenvalues -- 2.57882 2.59904 2.61065 2.63383 2.65991 Beta virt. eigenvalues -- 2.66116 2.67424 2.69189 2.72386 2.73731 Beta virt. eigenvalues -- 2.74917 2.76419 2.78235 2.80372 2.81292 Beta virt. eigenvalues -- 2.84424 2.85300 2.86556 2.90500 2.90856 Beta virt. eigenvalues -- 2.93076 2.95875 2.96818 2.98925 2.99474 Beta virt. eigenvalues -- 3.01200 3.04816 3.07661 3.08131 3.09066 Beta virt. eigenvalues -- 3.10743 3.14130 3.15062 3.17427 3.20476 Beta virt. eigenvalues -- 3.21172 3.22253 3.22905 3.25514 3.26397 Beta virt. eigenvalues -- 3.27606 3.28705 3.30244 3.32383 3.33172 Beta virt. eigenvalues -- 3.35465 3.36219 3.40162 3.40601 3.41639 Beta virt. eigenvalues -- 3.42838 3.44196 3.45705 3.47129 3.47953 Beta virt. eigenvalues -- 3.47966 3.49697 3.51104 3.53128 3.53362 Beta virt. eigenvalues -- 3.54719 3.55163 3.57689 3.58234 3.59579 Beta virt. eigenvalues -- 3.61393 3.62793 3.64319 3.65713 3.65888 Beta virt. eigenvalues -- 3.67423 3.69147 3.70112 3.71236 3.71845 Beta virt. eigenvalues -- 3.73628 3.73903 3.75444 3.75895 3.77199 Beta virt. eigenvalues -- 3.79496 3.80746 3.81462 3.83103 3.84696 Beta virt. eigenvalues -- 3.85498 3.86841 3.88192 3.91422 3.92576 Beta virt. eigenvalues -- 3.94518 3.96243 3.97337 3.98280 3.99382 Beta virt. eigenvalues -- 4.00654 4.02654 4.03597 4.04343 4.04999 Beta virt. eigenvalues -- 4.05673 4.07628 4.08461 4.10727 4.12779 Beta virt. eigenvalues -- 4.12917 4.13223 4.13911 4.16439 4.17811 Beta virt. eigenvalues -- 4.19060 4.21340 4.22291 4.23725 4.25461 Beta virt. eigenvalues -- 4.27003 4.28402 4.30431 4.33273 4.33785 Beta virt. eigenvalues -- 4.36052 4.36537 4.38047 4.40792 4.42117 Beta virt. eigenvalues -- 4.43674 4.46096 4.46231 4.47544 4.48274 Beta virt. eigenvalues -- 4.51751 4.52288 4.52737 4.54357 4.56218 Beta virt. eigenvalues -- 4.57231 4.58372 4.59079 4.61065 4.62113 Beta virt. eigenvalues -- 4.62995 4.65087 4.66631 4.69588 4.69679 Beta virt. eigenvalues -- 4.73316 4.74246 4.75037 4.77842 4.78759 Beta virt. eigenvalues -- 4.81598 4.84413 4.86103 4.86881 4.87921 Beta virt. eigenvalues -- 4.88940 4.90376 4.92886 4.93252 4.94320 Beta virt. eigenvalues -- 4.97997 4.99842 5.00377 5.01276 5.02737 Beta virt. eigenvalues -- 5.05003 5.07208 5.07833 5.09375 5.10697 Beta virt. eigenvalues -- 5.12973 5.14556 5.15656 5.18251 5.19233 Beta virt. eigenvalues -- 5.19796 5.20197 5.21854 5.22968 5.24256 Beta virt. eigenvalues -- 5.27493 5.30110 5.30696 5.31738 5.33952 Beta virt. eigenvalues -- 5.36696 5.40035 5.42883 5.43929 5.44721 Beta virt. eigenvalues -- 5.46487 5.50220 5.51425 5.53013 5.57127 Beta virt. eigenvalues -- 5.59635 5.62174 5.63449 5.64166 5.68716 Beta virt. eigenvalues -- 5.73637 5.76972 5.78061 5.83072 5.86311 Beta virt. eigenvalues -- 5.89140 5.91323 5.92636 5.94491 5.96763 Beta virt. eigenvalues -- 5.97259 6.00051 6.02799 6.04924 6.06505 Beta virt. eigenvalues -- 6.11155 6.17001 6.24894 6.26110 6.30284 Beta virt. eigenvalues -- 6.31018 6.35032 6.39941 6.41559 6.44879 Beta virt. eigenvalues -- 6.47340 6.47564 6.49320 6.51028 6.55553 Beta virt. eigenvalues -- 6.56306 6.56772 6.57794 6.62204 6.64297 Beta virt. eigenvalues -- 6.67310 6.67783 6.69601 6.72299 6.74166 Beta virt. eigenvalues -- 6.81251 6.82384 6.85396 6.91121 6.93821 Beta virt. eigenvalues -- 6.95750 6.98518 6.99846 7.01442 7.03520 Beta virt. eigenvalues -- 7.07695 7.09730 7.11888 7.13552 7.17130 Beta virt. eigenvalues -- 7.21494 7.24689 7.27192 7.32363 7.33287 Beta virt. eigenvalues -- 7.43239 7.45498 7.48332 7.52704 7.67197 Beta virt. eigenvalues -- 7.75103 7.79279 7.87732 7.97457 8.24858 Beta virt. eigenvalues -- 8.38304 8.41603 13.74175 15.29243 15.49247 Beta virt. eigenvalues -- 15.55021 17.31513 17.45415 17.66867 18.14219 Beta virt. eigenvalues -- 19.16860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406306 0.300741 -0.035835 -0.017904 0.031534 0.003780 2 C 0.300741 6.214856 0.352261 0.544463 -0.356814 -0.205075 3 H -0.035835 0.352261 0.425915 -0.005676 0.011546 0.015691 4 H -0.017904 0.544463 -0.005676 0.432023 -0.132028 -0.063669 5 C 0.031534 -0.356814 0.011546 -0.132028 6.524613 0.518356 6 H 0.003780 -0.205075 0.015691 -0.063669 0.518356 0.722611 7 C -0.028182 0.147962 -0.002414 0.038050 -0.289306 -0.206932 8 H 0.016265 -0.044566 -0.049026 0.001565 -0.177483 -0.034863 9 C 0.002316 -0.012159 -0.001275 0.009440 -0.038720 -0.044094 10 H -0.008469 -0.003745 0.001287 -0.001754 0.001087 0.008582 11 H 0.003694 0.027160 -0.003474 0.004952 -0.132397 -0.063412 12 C -0.003358 0.007262 0.001199 0.000166 -0.024705 0.006692 13 H -0.000025 0.000541 -0.000053 0.000035 0.005113 0.001651 14 H -0.000718 -0.000768 0.001123 -0.000112 0.006201 0.001472 15 H -0.000659 0.000070 0.000187 0.000073 0.005818 0.000474 16 O -0.007099 0.082647 0.002769 0.017415 -0.393069 -0.060196 17 O 0.008863 0.005155 0.012637 -0.005020 -0.079559 -0.002696 18 H -0.001975 0.005257 0.002375 0.000897 0.047832 0.003834 19 O 0.001541 0.012827 0.004955 -0.002979 0.054880 0.064385 20 O 0.000494 -0.004752 -0.001861 -0.000020 0.027495 0.004270 7 8 9 10 11 12 1 H -0.028182 0.016265 0.002316 -0.008469 0.003694 -0.003358 2 C 0.147962 -0.044566 -0.012159 -0.003745 0.027160 0.007262 3 H -0.002414 -0.049026 -0.001275 0.001287 -0.003474 0.001199 4 H 0.038050 0.001565 0.009440 -0.001754 0.004952 0.000166 5 C -0.289306 -0.177483 -0.038720 0.001087 -0.132397 -0.024705 6 H -0.206932 -0.034863 -0.044094 0.008582 -0.063412 0.006692 7 C 5.723642 0.246860 -0.222097 -0.016640 -0.038457 0.024560 8 H 0.246860 0.765721 -0.086270 0.003600 0.025615 -0.020562 9 C -0.222097 -0.086270 6.155041 0.373324 0.515385 -0.026825 10 H -0.016640 0.003600 0.373324 0.390929 -0.032596 -0.029218 11 H -0.038457 0.025615 0.515385 -0.032596 0.546977 -0.043320 12 C 0.024560 -0.020562 -0.026825 -0.029218 -0.043320 5.889426 13 H -0.005720 -0.003550 -0.003344 0.002989 -0.011333 0.386537 14 H 0.002960 -0.014407 0.018983 0.000187 -0.006212 0.368561 15 H -0.024721 -0.008509 -0.026526 -0.002416 -0.011273 0.441762 16 O 0.103290 0.055352 -0.002844 0.001448 0.010167 -0.003003 17 O -0.017759 -0.041473 0.007163 0.001415 -0.001167 0.002720 18 H -0.007738 -0.012829 -0.004722 0.000152 -0.000920 0.001593 19 O -0.128484 -0.083948 0.041866 -0.010540 0.005029 0.016783 20 O -0.158618 0.068336 -0.012243 -0.001307 -0.000555 0.005919 13 14 15 16 17 18 1 H -0.000025 -0.000718 -0.000659 -0.007099 0.008863 -0.001975 2 C 0.000541 -0.000768 0.000070 0.082647 0.005155 0.005257 3 H -0.000053 0.001123 0.000187 0.002769 0.012637 0.002375 4 H 0.000035 -0.000112 0.000073 0.017415 -0.005020 0.000897 5 C 0.005113 0.006201 0.005818 -0.393069 -0.079559 0.047832 6 H 0.001651 0.001472 0.000474 -0.060196 -0.002696 0.003834 7 C -0.005720 0.002960 -0.024721 0.103290 -0.017759 -0.007738 8 H -0.003550 -0.014407 -0.008509 0.055352 -0.041473 -0.012829 9 C -0.003344 0.018983 -0.026526 -0.002844 0.007163 -0.004722 10 H 0.002989 0.000187 -0.002416 0.001448 0.001415 0.000152 11 H -0.011333 -0.006212 -0.011273 0.010167 -0.001167 -0.000920 12 C 0.386537 0.368561 0.441762 -0.003003 0.002720 0.001593 13 H 0.355506 0.010262 -0.010058 -0.000666 0.000523 0.000290 14 H 0.010262 0.358414 -0.006164 -0.000591 0.000664 0.000289 15 H -0.010058 -0.006164 0.396383 -0.000275 0.000131 0.000085 16 O -0.000666 -0.000591 -0.000275 8.895165 -0.200037 0.016522 17 O 0.000523 0.000664 0.000131 -0.200037 8.549282 0.153687 18 H 0.000290 0.000289 0.000085 0.016522 0.153687 0.557914 19 O -0.014767 -0.000273 0.004414 -0.015709 0.008398 -0.003976 20 O 0.003516 -0.001630 -0.001803 -0.017337 0.000696 -0.006743 19 20 1 H 0.001541 0.000494 2 C 0.012827 -0.004752 3 H 0.004955 -0.001861 4 H -0.002979 -0.000020 5 C 0.054880 0.027495 6 H 0.064385 0.004270 7 C -0.128484 -0.158618 8 H -0.083948 0.068336 9 C 0.041866 -0.012243 10 H -0.010540 -0.001307 11 H 0.005029 -0.000555 12 C 0.016783 0.005919 13 H -0.014767 0.003516 14 H -0.000273 -0.001630 15 H 0.004414 -0.001803 16 O -0.015709 -0.017337 17 O 0.008398 0.000696 18 H -0.003976 -0.006743 19 O 8.654402 -0.297196 20 O -0.297196 8.788657 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000729 0.000173 -0.000655 0.000006 -0.006098 0.001090 2 C 0.000173 -0.008243 0.005443 -0.006908 0.034413 0.009820 3 H -0.000655 0.005443 -0.002080 0.002283 -0.010641 -0.001339 4 H 0.000006 -0.006908 0.002283 -0.003894 0.017180 0.002682 5 C -0.006098 0.034413 -0.010641 0.017180 -0.019380 -0.055951 6 H 0.001090 0.009820 -0.001339 0.002682 -0.055951 0.003769 7 C 0.002253 -0.020001 0.004929 -0.009813 0.061271 0.017866 8 H 0.000525 -0.005813 0.001919 -0.001758 0.016692 0.007146 9 C 0.000387 -0.004238 -0.000048 0.000130 0.009011 0.004296 10 H 0.000514 0.002594 0.000003 0.000255 -0.014065 0.001036 11 H 0.000168 -0.003071 0.000254 -0.000425 0.014668 0.002961 12 C 0.000097 0.000026 0.000092 -0.000043 -0.002941 0.000899 13 H 0.000016 0.000255 0.000033 0.000007 -0.001209 -0.000151 14 H 0.000047 0.000128 -0.000083 0.000001 -0.001166 -0.000120 15 H -0.000084 -0.000564 -0.000100 0.000027 0.003105 -0.000040 16 O 0.000041 0.000111 0.000035 0.000089 -0.006825 0.003078 17 O 0.000157 -0.000249 0.000179 -0.000313 -0.005818 0.000989 18 H 0.000006 0.000627 -0.000026 0.000208 -0.000537 -0.000500 19 O 0.000271 0.002791 -0.000006 0.000406 -0.046390 0.007490 20 O -0.000191 -0.000518 -0.000114 0.000105 0.017577 -0.004117 7 8 9 10 11 12 1 H 0.002253 0.000525 0.000387 0.000514 0.000168 0.000097 2 C -0.020001 -0.005813 -0.004238 0.002594 -0.003071 0.000026 3 H 0.004929 0.001919 -0.000048 0.000003 0.000254 0.000092 4 H -0.009813 -0.001758 0.000130 0.000255 -0.000425 -0.000043 5 C 0.061271 0.016692 0.009011 -0.014065 0.014668 -0.002941 6 H 0.017866 0.007146 0.004296 0.001036 0.002961 0.000899 7 C -0.036548 -0.004155 -0.034618 0.005723 -0.001336 0.004360 8 H -0.004155 0.005193 -0.010686 0.003064 -0.003442 0.000925 9 C -0.034618 -0.010686 0.035021 -0.006733 -0.006037 -0.001464 10 H 0.005723 0.003064 -0.006733 0.002119 0.004955 0.001515 11 H -0.001336 -0.003442 -0.006037 0.004955 -0.007473 0.000171 12 C 0.004360 0.000925 -0.001464 0.001515 0.000171 0.003692 13 H 0.003633 0.000867 -0.003190 0.000352 0.000929 0.003310 14 H -0.000925 0.000382 0.000915 -0.000897 0.001594 0.000069 15 H -0.012618 -0.001230 0.007790 -0.002266 -0.002112 -0.009102 16 O -0.001750 0.000086 -0.000034 0.000372 -0.000328 0.000231 17 O 0.002236 0.000492 0.000383 0.000069 0.000016 0.000155 18 H 0.000351 0.000048 0.000192 -0.000040 0.000119 0.000107 19 O 0.005807 -0.010571 0.025167 0.001615 -0.002716 -0.006724 20 O 0.001056 0.001942 -0.006789 -0.000115 -0.000032 0.002358 13 14 15 16 17 18 1 H 0.000016 0.000047 -0.000084 0.000041 0.000157 0.000006 2 C 0.000255 0.000128 -0.000564 0.000111 -0.000249 0.000627 3 H 0.000033 -0.000083 -0.000100 0.000035 0.000179 -0.000026 4 H 0.000007 0.000001 0.000027 0.000089 -0.000313 0.000208 5 C -0.001209 -0.001166 0.003105 -0.006825 -0.005818 -0.000537 6 H -0.000151 -0.000120 -0.000040 0.003078 0.000989 -0.000500 7 C 0.003633 -0.000925 -0.012618 -0.001750 0.002236 0.000351 8 H 0.000867 0.000382 -0.001230 0.000086 0.000492 0.000048 9 C -0.003190 0.000915 0.007790 -0.000034 0.000383 0.000192 10 H 0.000352 -0.000897 -0.002266 0.000372 0.000069 -0.000040 11 H 0.000929 0.001594 -0.002112 -0.000328 0.000016 0.000119 12 C 0.003310 0.000069 -0.009102 0.000231 0.000155 0.000107 13 H 0.003815 0.000246 -0.006403 0.000013 -0.000003 0.000022 14 H 0.000246 -0.000064 -0.001721 0.000011 0.000013 0.000002 15 H -0.006403 -0.001721 0.023234 -0.000017 -0.000013 -0.000036 16 O 0.000013 0.000011 -0.000017 0.006244 0.001044 -0.000249 17 O -0.000003 0.000013 -0.000013 0.001044 0.000494 0.000055 18 H 0.000022 0.000002 -0.000036 -0.000249 0.000055 -0.000451 19 O -0.002492 0.001357 0.004156 0.006868 0.001301 -0.000901 20 O 0.000831 0.000205 -0.000893 -0.006090 -0.002005 -0.000290 19 20 1 H 0.000271 -0.000191 2 C 0.002791 -0.000518 3 H -0.000006 -0.000114 4 H 0.000406 0.000105 5 C -0.046390 0.017577 6 H 0.007490 -0.004117 7 C 0.005807 0.001056 8 H -0.010571 0.001942 9 C 0.025167 -0.006789 10 H 0.001615 -0.000115 11 H -0.002716 -0.000032 12 C -0.006724 0.002358 13 H -0.002492 0.000831 14 H 0.001357 0.000205 15 H 0.004156 -0.000893 16 O 0.006868 -0.006090 17 O 0.001301 -0.002005 18 H -0.000901 -0.000290 19 O 0.469687 -0.154535 20 O -0.154535 0.840427 Mulliken charges and spin densities: 1 2 1 H 0.328687 -0.000547 2 C -1.073324 0.006779 3 H 0.267668 0.000077 4 H 0.180082 0.000224 5 C 0.389605 0.002899 6 H 0.329139 0.000904 7 C 0.859743 -0.012280 8 H 0.394170 0.001626 9 C -0.642399 0.009454 10 H 0.321685 0.000070 11 H 0.206135 -0.001135 12 C -1.002188 -0.002266 13 H 0.282553 0.000881 14 H 0.261758 -0.000007 15 H 0.243006 0.001113 16 O -0.483948 0.002930 17 O -0.403623 -0.000819 18 H 0.248175 -0.001293 19 O -0.311606 0.302581 20 O -0.395320 0.688812 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.296886 0.006532 5 C 0.718744 0.003803 7 C 1.253913 -0.010654 9 C -0.114579 0.008388 12 C -0.214870 -0.000280 16 O -0.483948 0.002930 17 O -0.155448 -0.002113 19 O -0.311606 0.302581 20 O -0.395320 0.688812 Electronic spatial extent (au): = 1332.9848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6428 Y= 2.7450 Z= 0.4584 Tot= 3.8379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8905 YY= -55.6246 ZZ= -53.6598 XY= 0.7954 XZ= 0.3194 YZ= -2.7322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8322 YY= 0.4337 ZZ= 2.3985 XY= 0.7954 XZ= 0.3194 YZ= -2.7322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7446 YYY= -4.0587 ZZZ= -0.9620 XYY= -9.3846 XXY= -1.7000 XXZ= -1.8164 XZZ= -3.0112 YZZ= -4.6822 YYZ= 2.9359 XYZ= 2.2209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.6983 YYYY= -561.9796 ZZZZ= -146.5780 XXXY= 1.6654 XXXZ= -2.3329 YYYX= 10.3942 YYYZ= -7.6276 ZZZX= -4.6698 ZZZY= -3.8480 XXYY= -239.5500 XXZZ= -195.6589 YYZZ= -115.0762 XXYZ= -4.9426 YYXZ= -5.2772 ZZXY= 2.9657 N-N= 5.127457773783D+02 E-N=-2.192173350784D+03 KE= 4.950142450255D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27856 -0.09940 -0.09292 2 C(13) 0.00271 3.04364 1.08605 1.01525 3 H(1) -0.00007 -0.29301 -0.10455 -0.09774 4 H(1) 0.00018 0.78700 0.28082 0.26251 5 C(13) 0.01075 12.08563 4.31245 4.03133 6 H(1) -0.00018 -0.78888 -0.28149 -0.26314 7 C(13) -0.01001 -11.25252 -4.01518 -3.75343 8 H(1) 0.00192 8.59152 3.06567 2.86582 9 C(13) 0.00224 2.51960 0.89905 0.84045 10 H(1) -0.00025 -1.10799 -0.39536 -0.36958 11 H(1) -0.00016 -0.71675 -0.25575 -0.23908 12 C(13) -0.00011 -0.11996 -0.04281 -0.04002 13 H(1) 0.00012 0.55607 0.19842 0.18548 14 H(1) 0.00007 0.32808 0.11707 0.10944 15 H(1) -0.00003 -0.12669 -0.04521 -0.04226 16 O(17) -0.00011 0.06779 0.02419 0.02261 17 O(17) 0.00021 -0.13021 -0.04646 -0.04343 18 H(1) 0.00011 0.49526 0.17672 0.16520 19 O(17) 0.04182 -25.35251 -9.04640 -8.45669 20 O(17) 0.04145 -25.12464 -8.96510 -8.38068 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001375 0.003155 -0.001780 2 Atom -0.003480 0.006652 -0.003171 3 Atom -0.001493 0.002107 -0.000614 4 Atom -0.000157 0.001669 -0.001512 5 Atom 0.009784 0.005559 -0.015343 6 Atom -0.003793 0.004455 -0.000662 7 Atom -0.004605 0.015409 -0.010804 8 Atom -0.009435 0.008564 0.000870 9 Atom -0.001406 0.007991 -0.006585 10 Atom -0.001632 0.003996 -0.002364 11 Atom -0.001250 0.004303 -0.003053 12 Atom 0.002371 0.000438 -0.002809 13 Atom 0.008821 -0.003632 -0.005189 14 Atom 0.001136 -0.000601 -0.000535 15 Atom 0.001628 0.000015 -0.001643 16 Atom 0.008952 0.008400 -0.017352 17 Atom -0.000047 0.001044 -0.000997 18 Atom 0.009399 -0.007095 -0.002304 19 Atom 0.629846 -0.722712 0.092866 20 Atom 1.179570 -1.347191 0.167621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000266 -0.000107 0.000263 2 Atom -0.004019 -0.001424 0.003901 3 Atom -0.001620 -0.000713 0.001788 4 Atom -0.001872 0.000159 0.000142 5 Atom -0.020983 0.005554 -0.005073 6 Atom -0.004141 0.002318 -0.005585 7 Atom -0.001263 -0.000239 0.007416 8 Atom 0.000685 -0.000722 0.013980 9 Atom 0.009086 -0.001175 -0.000962 10 Atom 0.002253 0.000319 0.001067 11 Atom 0.005115 -0.001695 -0.003145 12 Atom 0.004907 0.001730 0.002635 13 Atom 0.004240 0.001925 0.000427 14 Atom 0.003111 0.002943 0.002041 15 Atom 0.002359 0.000479 0.000363 16 Atom -0.027057 0.000254 -0.002199 17 Atom -0.003261 -0.005070 0.007194 18 Atom -0.009090 -0.013479 0.005905 19 Atom -0.377690 1.191091 -0.257591 20 Atom -0.645715 2.091128 -0.480564 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.968 -0.345 -0.323 0.2127 -0.0404 0.9763 1 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 0.9753 0.0694 -0.2096 Bcc 0.0032 1.699 0.606 0.567 -0.0593 0.9968 0.0542 Baa -0.0049 -0.656 -0.234 -0.219 0.9481 0.2780 0.1544 2 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 -0.0513 -0.3454 0.9371 Bcc 0.0094 1.264 0.451 0.422 -0.3138 0.8964 0.3132 Baa -0.0021 -1.129 -0.403 -0.376 0.9378 0.3454 0.0341 3 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 0.1143 -0.4003 0.9092 Bcc 0.0036 1.924 0.687 0.642 -0.3277 0.8488 0.4149 Baa -0.0016 -0.880 -0.314 -0.293 -0.4597 -0.2952 0.8376 4 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 0.7129 0.4397 0.5462 Bcc 0.0028 1.515 0.541 0.505 -0.5295 0.8483 0.0083 Baa -0.0166 -2.226 -0.794 -0.743 -0.1135 0.1184 0.9865 5 C(13) Bbb -0.0134 -1.800 -0.642 -0.601 0.6722 0.7403 -0.0115 Bcc 0.0300 4.027 1.437 1.343 0.7316 -0.6618 0.1636 Baa -0.0055 -2.942 -1.050 -0.981 0.9232 0.3842 0.0012 6 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 -0.1945 0.4649 0.8637 Bcc 0.0097 5.177 1.847 1.727 -0.3313 0.7977 -0.5039 Baa -0.0128 -1.712 -0.611 -0.571 -0.0111 -0.2551 0.9669 7 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.9983 0.0533 0.0256 Bcc 0.0174 2.340 0.835 0.780 -0.0581 0.9654 0.2540 Baa -0.0106 -5.663 -2.021 -1.889 0.6431 -0.4660 0.6077 8 H(1) Bbb -0.0086 -4.591 -1.638 -1.531 0.7657 0.3875 -0.5133 Bcc 0.0192 10.254 3.659 3.420 0.0037 0.7955 0.6060 Baa -0.0073 -0.983 -0.351 -0.328 0.6950 -0.3736 0.6143 9 C(13) Bbb -0.0063 -0.845 -0.301 -0.282 -0.4964 0.3687 0.7859 Bcc 0.0136 1.828 0.652 0.610 0.5201 0.8512 -0.0708 Baa -0.0026 -1.362 -0.486 -0.454 0.3007 -0.2532 0.9195 10 H(1) Bbb -0.0024 -1.282 -0.457 -0.428 0.8961 -0.2550 -0.3633 Bcc 0.0050 2.644 0.944 0.882 0.3264 0.9332 0.1503 Baa -0.0044 -2.340 -0.835 -0.781 0.6430 -0.5655 -0.5165 11 H(1) Bbb -0.0041 -2.170 -0.774 -0.724 0.5925 -0.0602 0.8034 Bcc 0.0085 4.511 1.610 1.505 0.4853 0.8226 -0.2963 Baa -0.0046 -0.611 -0.218 -0.204 0.2873 -0.6527 0.7010 12 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 -0.6271 0.4250 0.6527 Bcc 0.0073 0.981 0.350 0.327 0.7240 0.6272 0.2872 Baa -0.0055 -2.925 -1.044 -0.976 -0.1963 0.2296 0.9533 13 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 -0.2486 0.9288 -0.2748 Bcc 0.0104 5.536 1.975 1.847 0.9485 0.2909 0.1253 Baa -0.0030 -1.605 -0.573 -0.535 0.6970 -0.6572 -0.2870 14 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 -0.1839 -0.5506 0.8142 Bcc 0.0056 2.982 1.064 0.995 0.6931 0.5147 0.5046 Baa -0.0017 -0.918 -0.328 -0.306 0.0991 -0.3311 0.9384 15 H(1) Bbb -0.0017 -0.889 -0.317 -0.296 -0.5815 0.7460 0.3246 Bcc 0.0034 1.807 0.645 0.603 0.8075 0.5778 0.1186 Baa -0.0194 1.401 0.500 0.467 0.5613 0.5928 0.5775 16 O(17) Bbb -0.0164 1.189 0.424 0.397 -0.4257 -0.3916 0.8157 Bcc 0.0358 -2.590 -0.924 -0.864 0.7097 -0.7037 0.0325 Baa -0.0078 0.562 0.200 0.187 0.2924 -0.5377 0.7908 17 O(17) Bbb -0.0027 0.199 0.071 0.066 0.8237 0.5617 0.0774 Bcc 0.0105 -0.760 -0.271 -0.254 -0.4858 0.6288 0.6071 Baa -0.0112 -5.962 -2.128 -1.989 0.6189 0.4882 0.6154 18 H(1) Bbb -0.0111 -5.907 -2.108 -1.970 -0.0377 0.8010 -0.5975 Bcc 0.0222 11.869 4.235 3.959 0.7846 -0.3465 -0.5141 Baa -0.8769 63.452 22.641 21.165 -0.6215 -0.4442 0.6453 19 O(17) Bbb -0.7923 57.332 20.457 19.124 -0.1508 0.8761 0.4579 Bcc 1.6692 -120.784 -43.099 -40.289 0.7688 -0.1872 0.6115 Baa -1.5108 109.318 39.007 36.464 0.4564 0.8254 -0.3323 20 O(17) Bbb -1.4641 105.942 37.803 35.338 -0.4404 0.5340 0.7217 Bcc 2.9749 -215.259 -76.810 -71.803 0.7731 -0.1830 0.6072 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.346971 4851,2.8040509861,-0.1129026044\C,-1.0972110998,2.052764648,0.12722291 27\H,-1.1599363131,1.9485586739,1.2093563125\H,-2.0598283268,2.4025587 428,-0.2402071973\C,-0.7747895984,0.7199000816,-0.5307765229\H,-0.6181 609941,0.8572925277,-1.6040037898\C,0.4765968743,0.0632922331,0.063199 9421\H,0.3306672566,-0.1224050814,1.1277696541\C,1.7585094141,0.837262 9516,-0.1854866719\H,1.623631229,1.8435299067,0.2100149887\H,1.9045133 571,0.9393472533,-1.2635119684\C,2.9811970339,0.1957729207,0.45864135\ H,3.1593424537,-0.8030650664,0.0638403724\H,2.8532332652,0.1131526521, 1.5388309528\H,3.8707444703,0.7955856069,0.2719206766\O,-1.8854144145, -0.1583261137,-0.5150097207\O,-2.2097360353,-0.4825631041,0.8331335407 \H,-1.7419428805,-1.3253960433,0.9251923613\O,0.6655563211,-1.23870497 23,-0.5575090527\O,-0.0242885276,-2.1816728034,0.0123724642\\Version=E M64L-G09RevD.01\State=2-A\HF=-497.8651635\S2=0.754597\S2-1=0.\S2A=0.75 0014\RMSD=4.800e-09\RMSF=6.711e-06\Dipole=1.0437103,1.0757462,0.182712 4\Quadrupole=-2.1020658,0.3134165,1.7886492,0.608472,0.2154944,-2.0288 753\PG=C01 [X(C5H11O4)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 3 days 6 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 00:17:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-r017.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.3469714851,2.8040509861,-0.1129026044 C,0,-1.0972110998,2.052764648,0.1272229127 H,0,-1.1599363131,1.9485586739,1.2093563125 H,0,-2.0598283268,2.4025587428,-0.2402071973 C,0,-0.7747895984,0.7199000816,-0.5307765229 H,0,-0.6181609941,0.8572925277,-1.6040037898 C,0,0.4765968743,0.0632922331,0.0631999421 H,0,0.3306672566,-0.1224050814,1.1277696541 C,0,1.7585094141,0.8372629516,-0.1854866719 H,0,1.623631229,1.8435299067,0.2100149887 H,0,1.9045133571,0.9393472533,-1.2635119684 C,0,2.9811970339,0.1957729207,0.45864135 H,0,3.1593424537,-0.8030650664,0.0638403724 H,0,2.8532332652,0.1131526521,1.5388309528 H,0,3.8707444703,0.7955856069,0.2719206766 O,0,-1.8854144145,-0.1583261137,-0.5150097207 O,0,-2.2097360353,-0.4825631041,0.8331335407 H,0,-1.7419428805,-1.3253960433,0.9251923613 O,0,0.6655563211,-1.2387049723,-0.5575090527 O,0,-0.0242885276,-2.1816728034,0.0123724642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.521 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5329 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.416 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.518 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4547 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5236 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.424 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9683 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9629 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.262 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.3013 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.383 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9931 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 108.8538 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1771 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.3814 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8651 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.4967 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.6098 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.7348 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.9972 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.0488 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.9094 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0871 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.3514 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.0664 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.8715 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.7912 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1894 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7613 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5557 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4391 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.3635 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8778 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5562 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9863 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0283 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8974 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.293 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.2627 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 113.1572 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -52.9152 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 68.206 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -165.1552 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -174.4622 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.341 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 73.2978 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 66.3304 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -172.5484 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -45.9096 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 60.2105 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -65.3569 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) 176.4001 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -177.7098 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 56.7229 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -61.5202 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -66.4983 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 167.9343 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 49.6913 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -64.1912 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 178.3011 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.7977 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 56.3942 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -59.0593 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 177.7756 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -68.5959 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 175.9506 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 52.7855 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 176.2501 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 60.7966 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -62.3685 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -84.7179 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 33.7864 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 152.1256 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.1057 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.1638 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -178.788 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.4661 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.2644 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.3598 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.1449 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 178.5855 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 58.9614 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -96.3749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346971 2.804051 -0.112903 2 6 0 -1.097211 2.052765 0.127223 3 1 0 -1.159936 1.948559 1.209356 4 1 0 -2.059828 2.402559 -0.240207 5 6 0 -0.774790 0.719900 -0.530777 6 1 0 -0.618161 0.857293 -1.604004 7 6 0 0.476597 0.063292 0.063200 8 1 0 0.330667 -0.122405 1.127770 9 6 0 1.758509 0.837263 -0.185487 10 1 0 1.623631 1.843530 0.210015 11 1 0 1.904513 0.939347 -1.263512 12 6 0 2.981197 0.195773 0.458641 13 1 0 3.159342 -0.803065 0.063840 14 1 0 2.853233 0.113153 1.538831 15 1 0 3.870744 0.795586 0.271921 16 8 0 -1.885414 -0.158326 -0.515010 17 8 0 -2.209736 -0.482563 0.833134 18 1 0 -1.741943 -1.325396 0.925192 19 8 0 0.665556 -1.238705 -0.557509 20 8 0 -0.024289 -2.181673 0.012372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088555 0.000000 3 H 1.772328 1.088947 0.000000 4 H 1.763882 1.088114 1.765547 0.000000 5 C 2.168256 1.521002 2.164718 2.137076 0.000000 6 H 2.467143 2.157728 3.065840 2.515193 1.093264 7 C 2.867235 2.537513 2.747025 3.463766 1.532942 8 H 3.250016 2.787704 2.552929 3.736479 2.163860 9 C 2.882113 3.119354 3.420218 4.127087 2.559415 10 H 2.215886 2.730131 2.959385 3.752744 2.750225 11 H 3.141688 3.490586 4.065026 4.347890 2.786346 12 C 4.266906 4.493514 4.559037 5.547092 3.919323 13 H 5.033564 5.126210 5.247839 6.132554 4.260327 14 H 4.495605 4.621768 4.425246 5.704781 4.220660 15 H 4.687339 5.126599 5.245558 6.165739 4.714980 16 O 3.362168 2.433649 2.817573 2.581486 1.415986 17 O 3.894446 2.857255 2.674692 3.081957 2.316299 18 H 4.480616 3.530496 3.337403 3.918782 2.690440 19 O 4.191272 3.796048 4.075891 4.559299 2.431346 20 O 4.997725 4.369761 4.447615 5.022191 3.045880 6 7 8 9 10 6 H 0.000000 7 C 2.146742 0.000000 8 H 3.053305 1.090453 0.000000 9 C 2.767879 1.517951 2.164333 0.000000 10 H 3.047780 2.122849 2.525654 1.089581 0.000000 11 H 2.546871 2.136956 3.053283 1.092647 1.751492 12 C 4.200892 2.539084 2.752141 1.523606 2.149396 13 H 4.450621 2.819166 3.097846 2.171445 3.063371 14 H 4.741491 2.797923 2.566671 2.167032 2.504372 15 H 4.865508 3.478513 3.755973 2.161596 2.480229 16 O 1.955331 2.441831 2.758810 3.791829 4.104448 17 O 3.204366 2.847304 2.582668 4.304242 4.526996 18 H 3.524748 2.755613 2.404982 4.261909 4.677677 19 O 2.671383 1.454710 2.049010 2.375414 3.317706 20 O 3.492945 2.300725 2.368689 3.511622 4.353959 11 12 13 14 15 11 H 0.000000 12 C 2.162860 0.000000 13 H 2.524373 1.088706 0.000000 14 H 3.071774 1.090876 1.763166 0.000000 15 H 2.498857 1.089006 1.762122 1.762415 0.000000 16 O 4.016055 4.975670 5.118626 5.171725 5.887493 17 O 4.831646 5.248445 5.433373 5.146508 6.238659 18 H 4.818312 4.983942 5.003734 4.854031 6.035527 19 O 2.603338 2.907315 2.606689 3.317844 3.885810 20 O 3.884446 3.858024 3.469685 3.984524 4.909452 16 17 18 19 20 16 O 0.000000 17 O 1.424010 0.000000 18 H 1.859252 0.968335 0.000000 19 O 2.770645 3.282216 2.828776 0.000000 20 O 2.799259 2.887352 2.125273 1.299938 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362621 2.800223 -0.107724 2 6 0 -1.108880 2.045532 0.134120 3 1 0 -1.167611 1.940012 1.216351 4 1 0 -2.074171 2.391600 -0.229808 5 6 0 -0.782980 0.714684 -0.526243 6 1 0 -0.630458 0.853779 -1.599842 7 6 0 0.473119 0.062809 0.062982 8 1 0 0.331472 -0.124537 1.127841 9 6 0 1.750919 0.842445 -0.189144 10 1 0 1.613081 1.847748 0.207787 11 1 0 1.892951 0.946193 -1.267541 12 6 0 2.978420 0.205518 0.450341 13 1 0 3.159496 -0.792173 0.053976 14 1 0 2.854353 0.121309 1.530863 15 1 0 3.864802 0.809275 0.261295 16 8 0 -1.889818 -0.168255 -0.507699 17 8 0 -2.208337 -0.495170 0.841181 18 1 0 -1.736680 -1.336103 0.930877 19 8 0 0.665551 -1.237773 -0.559623 20 8 0 -0.018421 -2.184208 0.011589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1704347 1.2761611 0.9115500 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7581902201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7457773783 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r017.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) = -497.865163452 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.82096126D+02 **** Warning!!: The largest beta MO coefficient is 0.81217640D+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= 6.40D+01 1.37D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.96D+00 2.88D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.47D-01 1.01D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.82D-03 1.37D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-04 1.33D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-06 1.08D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-08 9.98D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-10 8.80D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-12 8.68D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.58D-14 1.07D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.49D-15 3.09D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 82.42 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 -- -19.38370 -19.33439 -19.31533 -19.30408 -10.36415 Alpha occ. eigenvalues -- -10.35975 -10.31010 -10.28934 -10.28907 -1.31981 Alpha occ. eigenvalues -- -1.23756 -1.02956 -0.99702 -0.89840 -0.86210 Alpha occ. eigenvalues -- -0.79359 -0.73117 -0.70386 -0.64353 -0.62495 Alpha occ. eigenvalues -- -0.61506 -0.58586 -0.57489 -0.55742 -0.53894 Alpha occ. eigenvalues -- -0.51508 -0.50333 -0.49138 -0.48729 -0.47527 Alpha occ. eigenvalues -- -0.44945 -0.44487 -0.43902 -0.38808 -0.38363 Alpha occ. eigenvalues -- -0.37486 -0.35599 Alpha virt. eigenvalues -- 0.02581 0.03377 0.03661 0.04315 0.05287 Alpha virt. eigenvalues -- 0.05529 0.05910 0.06103 0.06826 0.07960 Alpha virt. eigenvalues -- 0.08200 0.09802 0.10133 0.10775 0.11040 Alpha virt. eigenvalues -- 0.11496 0.11673 0.12267 0.12697 0.13038 Alpha virt. eigenvalues -- 0.13567 0.14002 0.14597 0.14776 0.15083 Alpha virt. eigenvalues -- 0.15398 0.15704 0.16309 0.16899 0.17605 Alpha virt. eigenvalues -- 0.18180 0.18818 0.19720 0.20133 0.20505 Alpha virt. eigenvalues -- 0.20995 0.21658 0.22154 0.22440 0.22865 Alpha virt. eigenvalues -- 0.23504 0.23774 0.24748 0.25409 0.25872 Alpha virt. eigenvalues -- 0.25915 0.26562 0.26752 0.27623 0.28011 Alpha virt. eigenvalues -- 0.28111 0.28577 0.29458 0.30173 0.30565 Alpha virt. eigenvalues -- 0.30816 0.31575 0.31960 0.32072 0.33091 Alpha virt. eigenvalues -- 0.33663 0.34239 0.34283 0.35086 0.35368 Alpha virt. eigenvalues -- 0.36366 0.36805 0.37335 0.37766 0.37886 Alpha virt. eigenvalues -- 0.38088 0.38536 0.38620 0.39142 0.39688 Alpha virt. eigenvalues -- 0.40134 0.41364 0.41959 0.42249 0.42710 Alpha virt. eigenvalues -- 0.43387 0.43821 0.43915 0.44312 0.44579 Alpha virt. eigenvalues -- 0.45030 0.45186 0.45408 0.46458 0.46918 Alpha virt. eigenvalues -- 0.47430 0.47866 0.48760 0.49720 0.50297 Alpha virt. eigenvalues -- 0.50501 0.51348 0.52175 0.52492 0.53195 Alpha virt. eigenvalues -- 0.53708 0.54209 0.54777 0.55152 0.55515 Alpha virt. eigenvalues -- 0.55777 0.56490 0.57063 0.57795 0.58087 Alpha virt. eigenvalues -- 0.59336 0.59651 0.60590 0.60853 0.61435 Alpha virt. eigenvalues -- 0.62016 0.62552 0.63089 0.63781 0.64633 Alpha virt. eigenvalues -- 0.65352 0.66848 0.67413 0.68691 0.69337 Alpha virt. eigenvalues -- 0.69746 0.70432 0.71049 0.72943 0.73368 Alpha virt. eigenvalues -- 0.74224 0.74606 0.75399 0.75991 0.76376 Alpha virt. eigenvalues -- 0.76523 0.78136 0.78687 0.78943 0.79687 Alpha virt. eigenvalues -- 0.80509 0.81112 0.82240 0.83034 0.83519 Alpha virt. eigenvalues -- 0.83638 0.84306 0.85076 0.85270 0.85893 Alpha virt. eigenvalues -- 0.86886 0.87102 0.88064 0.88251 0.88666 Alpha virt. eigenvalues -- 0.89704 0.90234 0.91247 0.91758 0.92079 Alpha virt. eigenvalues -- 0.93038 0.93704 0.94145 0.94681 0.95357 Alpha virt. eigenvalues -- 0.95570 0.96588 0.96893 0.97484 0.98171 Alpha virt. eigenvalues -- 0.99051 0.99548 1.00835 1.01116 1.01465 Alpha virt. eigenvalues -- 1.02143 1.03278 1.03853 1.04548 1.04967 Alpha virt. eigenvalues -- 1.05265 1.06948 1.07764 1.08252 1.08697 Alpha virt. eigenvalues -- 1.09254 1.09613 1.10254 1.10697 1.11848 Alpha virt. eigenvalues -- 1.11974 1.13025 1.13578 1.13946 1.14422 Alpha virt. eigenvalues -- 1.15520 1.15651 1.16529 1.17993 1.18973 Alpha virt. eigenvalues -- 1.19648 1.20068 1.21086 1.21975 1.22691 Alpha virt. eigenvalues -- 1.23210 1.24059 1.24705 1.25758 1.26434 Alpha virt. eigenvalues -- 1.26910 1.27534 1.28685 1.29265 1.29969 Alpha virt. eigenvalues -- 1.31327 1.32816 1.33356 1.34306 1.34671 Alpha virt. eigenvalues -- 1.34830 1.35888 1.36116 1.36870 1.37954 Alpha virt. eigenvalues -- 1.38510 1.39767 1.40814 1.41001 1.42625 Alpha virt. eigenvalues -- 1.43296 1.44133 1.44956 1.45411 1.45953 Alpha virt. eigenvalues -- 1.47823 1.48301 1.48705 1.50281 1.51288 Alpha virt. eigenvalues -- 1.52180 1.52941 1.53358 1.54129 1.54473 Alpha virt. eigenvalues -- 1.55588 1.56001 1.56901 1.57382 1.58289 Alpha virt. eigenvalues -- 1.58967 1.59113 1.60023 1.60179 1.60649 Alpha virt. eigenvalues -- 1.61489 1.62740 1.63990 1.64189 1.64305 Alpha virt. eigenvalues -- 1.65839 1.66956 1.67733 1.68042 1.68906 Alpha virt. eigenvalues -- 1.69858 1.70375 1.71773 1.72052 1.73625 Alpha virt. eigenvalues -- 1.73945 1.75152 1.76040 1.76294 1.76540 Alpha virt. eigenvalues -- 1.77903 1.78241 1.78756 1.79950 1.80525 Alpha virt. eigenvalues -- 1.81846 1.82471 1.83014 1.85265 1.85413 Alpha virt. eigenvalues -- 1.86035 1.87092 1.87892 1.88872 1.88964 Alpha virt. eigenvalues -- 1.90874 1.91963 1.93083 1.94211 1.95218 Alpha virt. eigenvalues -- 1.97235 1.97711 1.98480 1.98948 1.99570 Alpha virt. eigenvalues -- 2.01238 2.02608 2.03138 2.04021 2.05867 Alpha virt. eigenvalues -- 2.06179 2.06461 2.09058 2.09537 2.11156 Alpha virt. eigenvalues -- 2.12101 2.13121 2.14047 2.15201 2.15863 Alpha virt. eigenvalues -- 2.16743 2.17746 2.18634 2.19162 2.20846 Alpha virt. eigenvalues -- 2.21254 2.21709 2.22938 2.23437 2.25633 Alpha virt. eigenvalues -- 2.25951 2.27157 2.28014 2.30028 2.30866 Alpha virt. eigenvalues -- 2.32452 2.32582 2.33193 2.35875 2.36429 Alpha virt. eigenvalues -- 2.38499 2.38734 2.38866 2.41354 2.42539 Alpha virt. eigenvalues -- 2.45131 2.46309 2.47820 2.48340 2.49522 Alpha virt. eigenvalues -- 2.51087 2.52346 2.54071 2.56343 2.57705 Alpha virt. eigenvalues -- 2.59685 2.60904 2.63120 2.65654 2.65838 Alpha virt. eigenvalues -- 2.67219 2.68999 2.72177 2.73539 2.74536 Alpha virt. eigenvalues -- 2.76138 2.78060 2.80247 2.80907 2.84172 Alpha virt. eigenvalues -- 2.85172 2.86327 2.90232 2.90685 2.92723 Alpha virt. eigenvalues -- 2.95679 2.96605 2.98607 2.99270 3.01052 Alpha virt. eigenvalues -- 3.04506 3.07332 3.07894 3.08859 3.10502 Alpha virt. eigenvalues -- 3.13831 3.14891 3.17245 3.20390 3.21091 Alpha virt. eigenvalues -- 3.22111 3.22761 3.25467 3.26264 3.26922 Alpha virt. eigenvalues -- 3.28602 3.30178 3.32213 3.32943 3.35182 Alpha virt. eigenvalues -- 3.35615 3.39974 3.40496 3.41485 3.42538 Alpha virt. eigenvalues -- 3.44124 3.45596 3.46864 3.47845 3.47945 Alpha virt. eigenvalues -- 3.49614 3.51044 3.53054 3.53308 3.54637 Alpha virt. eigenvalues -- 3.54981 3.57609 3.58137 3.59457 3.61316 Alpha virt. eigenvalues -- 3.62724 3.64233 3.65650 3.65803 3.67333 Alpha virt. eigenvalues -- 3.69123 3.70044 3.71168 3.71816 3.73589 Alpha virt. eigenvalues -- 3.73877 3.75423 3.75849 3.77168 3.79407 Alpha virt. eigenvalues -- 3.80720 3.81435 3.83076 3.84639 3.85401 Alpha virt. eigenvalues -- 3.86795 3.88110 3.91317 3.92497 3.94438 Alpha virt. eigenvalues -- 3.96144 3.97304 3.98194 3.99297 4.00587 Alpha virt. eigenvalues -- 4.02614 4.03523 4.04243 4.04960 4.05626 Alpha virt. eigenvalues -- 4.07535 4.08361 4.10651 4.12657 4.12671 Alpha virt. eigenvalues -- 4.13170 4.13851 4.16324 4.17744 4.18991 Alpha virt. eigenvalues -- 4.21187 4.22117 4.23631 4.25323 4.26901 Alpha virt. eigenvalues -- 4.28301 4.30386 4.33216 4.33560 4.35893 Alpha virt. eigenvalues -- 4.36427 4.37783 4.40514 4.41905 4.43607 Alpha virt. eigenvalues -- 4.44543 4.46110 4.47443 4.48141 4.51565 Alpha virt. eigenvalues -- 4.51662 4.52528 4.54007 4.56070 4.57098 Alpha virt. eigenvalues -- 4.58002 4.58480 4.60971 4.62090 4.62953 Alpha virt. eigenvalues -- 4.64974 4.66394 4.69406 4.69555 4.72852 Alpha virt. eigenvalues -- 4.73950 4.74732 4.77405 4.78645 4.81525 Alpha virt. eigenvalues -- 4.84229 4.85943 4.86482 4.87698 4.88838 Alpha virt. eigenvalues -- 4.90168 4.92799 4.93184 4.94211 4.97806 Alpha virt. eigenvalues -- 4.99632 5.00293 5.01243 5.02113 5.04854 Alpha virt. eigenvalues -- 5.07108 5.07753 5.09281 5.10655 5.12906 Alpha virt. eigenvalues -- 5.14489 5.15574 5.18203 5.19207 5.19714 Alpha virt. eigenvalues -- 5.20104 5.21606 5.22895 5.24219 5.27323 Alpha virt. eigenvalues -- 5.30060 5.30637 5.31679 5.33823 5.36639 Alpha virt. eigenvalues -- 5.40001 5.42838 5.43873 5.44608 5.46420 Alpha virt. eigenvalues -- 5.50113 5.51373 5.52925 5.57087 5.59547 Alpha virt. eigenvalues -- 5.62134 5.63375 5.64106 5.68672 5.73482 Alpha virt. eigenvalues -- 5.76934 5.77835 5.82848 5.85592 5.89003 Alpha virt. eigenvalues -- 5.90501 5.92342 5.94040 5.96246 5.97003 Alpha virt. eigenvalues -- 5.99722 6.01708 6.04693 6.06041 6.10994 Alpha virt. eigenvalues -- 6.16795 6.23262 6.25230 6.28152 6.30314 Alpha virt. eigenvalues -- 6.34299 6.38492 6.40164 6.43659 6.45200 Alpha virt. eigenvalues -- 6.46763 6.48287 6.50787 6.54175 6.55532 Alpha virt. eigenvalues -- 6.56452 6.57630 6.62001 6.63968 6.65779 Alpha virt. eigenvalues -- 6.67138 6.68189 6.71453 6.72858 6.79779 Alpha virt. eigenvalues -- 6.81065 6.81949 6.87213 6.93142 6.95075 Alpha virt. eigenvalues -- 6.96979 6.98826 7.00888 7.02985 7.05374 Alpha virt. eigenvalues -- 7.07895 7.11581 7.13046 7.15179 7.19541 Alpha virt. eigenvalues -- 7.23256 7.26262 7.29968 7.32895 7.42004 Alpha virt. eigenvalues -- 7.44415 7.47052 7.51364 7.67100 7.75040 Alpha virt. eigenvalues -- 7.79072 7.86836 7.96253 8.24815 8.37866 Alpha virt. eigenvalues -- 8.41046 13.71378 15.29101 15.48132 15.54831 Alpha virt. eigenvalues -- 17.31505 17.45384 17.66863 18.14207 19.16851 Beta occ. eigenvalues -- -19.37456 -19.31780 -19.31521 -19.30408 -10.36446 Beta occ. eigenvalues -- -10.35944 -10.31004 -10.28933 -10.28900 -1.29168 Beta occ. eigenvalues -- -1.23701 -1.02518 -0.97563 -0.88504 -0.86160 Beta occ. eigenvalues -- -0.78729 -0.73028 -0.70018 -0.63299 -0.61207 Beta occ. eigenvalues -- -0.59735 -0.58347 -0.56684 -0.54128 -0.51913 Beta occ. eigenvalues -- -0.50841 -0.49709 -0.48978 -0.47944 -0.47004 Beta occ. eigenvalues -- -0.44812 -0.44425 -0.43034 -0.38353 -0.36527 Beta occ. eigenvalues -- -0.35907 Beta virt. eigenvalues -- -0.04268 0.02588 0.03405 0.03669 0.04355 Beta virt. eigenvalues -- 0.05306 0.05533 0.05937 0.06145 0.06844 Beta virt. eigenvalues -- 0.07982 0.08251 0.09821 0.10157 0.10809 Beta virt. eigenvalues -- 0.11148 0.11514 0.11687 0.12297 0.12790 Beta virt. eigenvalues -- 0.13094 0.13674 0.14133 0.14690 0.14927 Beta virt. eigenvalues -- 0.15112 0.15439 0.15745 0.16362 0.16926 Beta virt. eigenvalues -- 0.17824 0.18211 0.18964 0.19776 0.20192 Beta virt. eigenvalues -- 0.20560 0.21203 0.21688 0.22206 0.22574 Beta virt. eigenvalues -- 0.23032 0.23666 0.24234 0.24876 0.25472 Beta virt. eigenvalues -- 0.25898 0.26076 0.26715 0.26811 0.27673 Beta virt. eigenvalues -- 0.28062 0.28136 0.28739 0.29639 0.30197 Beta virt. eigenvalues -- 0.30621 0.30901 0.31704 0.32039 0.32171 Beta virt. eigenvalues -- 0.33152 0.33726 0.34276 0.34315 0.35148 Beta virt. eigenvalues -- 0.35410 0.36425 0.36832 0.37358 0.37808 Beta virt. eigenvalues -- 0.37913 0.38133 0.38598 0.38705 0.39181 Beta virt. eigenvalues -- 0.39745 0.40157 0.41443 0.41994 0.42258 Beta virt. eigenvalues -- 0.42753 0.43426 0.43845 0.43934 0.44371 Beta virt. eigenvalues -- 0.44595 0.45062 0.45212 0.45429 0.46522 Beta virt. eigenvalues -- 0.46936 0.47469 0.47920 0.48785 0.49781 Beta virt. eigenvalues -- 0.50377 0.50535 0.51384 0.52247 0.52541 Beta virt. eigenvalues -- 0.53218 0.53740 0.54233 0.54792 0.55199 Beta virt. eigenvalues -- 0.55552 0.55805 0.56516 0.57104 0.57819 Beta virt. eigenvalues -- 0.58102 0.59375 0.59702 0.60628 0.60903 Beta virt. eigenvalues -- 0.61504 0.62185 0.62598 0.63113 0.63803 Beta virt. eigenvalues -- 0.64708 0.65453 0.66893 0.67460 0.68782 Beta virt. eigenvalues -- 0.69415 0.69794 0.70488 0.71179 0.73010 Beta virt. eigenvalues -- 0.73460 0.74368 0.74646 0.75501 0.76160 Beta virt. eigenvalues -- 0.76479 0.76771 0.78145 0.78696 0.79026 Beta virt. eigenvalues -- 0.79708 0.80663 0.81181 0.82317 0.83083 Beta virt. eigenvalues -- 0.83563 0.83721 0.84382 0.85173 0.85348 Beta virt. eigenvalues -- 0.85944 0.86936 0.87233 0.88164 0.88298 Beta virt. eigenvalues -- 0.88698 0.89743 0.90310 0.91328 0.91774 Beta virt. eigenvalues -- 0.92104 0.93101 0.93896 0.94219 0.94752 Beta virt. eigenvalues -- 0.95418 0.95673 0.96686 0.96918 0.97560 Beta virt. eigenvalues -- 0.98202 0.99152 0.99605 1.00850 1.01357 Beta virt. eigenvalues -- 1.01522 1.02275 1.03357 1.03901 1.04687 Beta virt. eigenvalues -- 1.04992 1.05313 1.07069 1.07855 1.08314 Beta virt. eigenvalues -- 1.08715 1.09261 1.09754 1.10281 1.10722 Beta virt. eigenvalues -- 1.11871 1.12050 1.13119 1.13634 1.13969 Beta virt. eigenvalues -- 1.14493 1.15593 1.15753 1.16570 1.18046 Beta virt. eigenvalues -- 1.19022 1.19693 1.20139 1.21148 1.22019 Beta virt. eigenvalues -- 1.22727 1.23393 1.24097 1.24734 1.25790 Beta virt. eigenvalues -- 1.26477 1.26980 1.27643 1.28790 1.29298 Beta virt. eigenvalues -- 1.29987 1.31457 1.32830 1.33445 1.34342 Beta virt. eigenvalues -- 1.34751 1.34992 1.35925 1.36152 1.36882 Beta virt. eigenvalues -- 1.38003 1.38589 1.39859 1.40868 1.41076 Beta virt. eigenvalues -- 1.42774 1.43467 1.44188 1.45110 1.45501 Beta virt. eigenvalues -- 1.46007 1.47899 1.48383 1.49056 1.50308 Beta virt. eigenvalues -- 1.51360 1.52251 1.53046 1.53418 1.54210 Beta virt. eigenvalues -- 1.54546 1.55626 1.56050 1.56994 1.57408 Beta virt. eigenvalues -- 1.58397 1.59015 1.59193 1.60091 1.60254 Beta virt. eigenvalues -- 1.60725 1.61611 1.62766 1.64068 1.64250 Beta virt. eigenvalues -- 1.64382 1.65905 1.66991 1.67838 1.68096 Beta virt. eigenvalues -- 1.69001 1.69895 1.70415 1.71826 1.72119 Beta virt. eigenvalues -- 1.73645 1.74133 1.75185 1.76160 1.76367 Beta virt. eigenvalues -- 1.76587 1.77937 1.78346 1.78934 1.80066 Beta virt. eigenvalues -- 1.80675 1.81910 1.82619 1.83111 1.85349 Beta virt. eigenvalues -- 1.85504 1.86095 1.87169 1.87932 1.88993 Beta virt. eigenvalues -- 1.89024 1.90963 1.91998 1.93174 1.94285 Beta virt. eigenvalues -- 1.95353 1.97322 1.97809 1.98770 1.99027 Beta virt. eigenvalues -- 1.99663 2.01434 2.02740 2.03335 2.04103 Beta virt. eigenvalues -- 2.06045 2.06429 2.06822 2.09170 2.09768 Beta virt. eigenvalues -- 2.11340 2.12473 2.13446 2.14238 2.15398 Beta virt. eigenvalues -- 2.16515 2.16962 2.17870 2.18823 2.19493 Beta virt. eigenvalues -- 2.21357 2.21398 2.22180 2.23610 2.24069 Beta virt. eigenvalues -- 2.25755 2.26068 2.27379 2.28245 2.30162 Beta virt. eigenvalues -- 2.30936 2.32741 2.33032 2.33529 2.36177 Beta virt. eigenvalues -- 2.36555 2.38757 2.39094 2.39298 2.41691 Beta virt. eigenvalues -- 2.42731 2.45458 2.46650 2.48282 2.48652 Beta virt. eigenvalues -- 2.49730 2.51453 2.52544 2.54292 2.56614 Beta virt. eigenvalues -- 2.57882 2.59904 2.61065 2.63383 2.65991 Beta virt. eigenvalues -- 2.66116 2.67424 2.69189 2.72386 2.73731 Beta virt. eigenvalues -- 2.74917 2.76419 2.78235 2.80372 2.81292 Beta virt. eigenvalues -- 2.84425 2.85300 2.86556 2.90500 2.90856 Beta virt. eigenvalues -- 2.93076 2.95875 2.96818 2.98925 2.99474 Beta virt. eigenvalues -- 3.01200 3.04816 3.07661 3.08131 3.09066 Beta virt. eigenvalues -- 3.10743 3.14130 3.15062 3.17427 3.20476 Beta virt. eigenvalues -- 3.21172 3.22253 3.22905 3.25514 3.26397 Beta virt. eigenvalues -- 3.27606 3.28705 3.30244 3.32383 3.33172 Beta virt. eigenvalues -- 3.35465 3.36219 3.40162 3.40601 3.41639 Beta virt. eigenvalues -- 3.42838 3.44196 3.45705 3.47129 3.47953 Beta virt. eigenvalues -- 3.47966 3.49697 3.51104 3.53128 3.53362 Beta virt. eigenvalues -- 3.54719 3.55163 3.57689 3.58234 3.59579 Beta virt. eigenvalues -- 3.61393 3.62793 3.64319 3.65713 3.65888 Beta virt. eigenvalues -- 3.67423 3.69147 3.70112 3.71236 3.71845 Beta virt. eigenvalues -- 3.73628 3.73903 3.75444 3.75895 3.77199 Beta virt. eigenvalues -- 3.79496 3.80746 3.81462 3.83103 3.84696 Beta virt. eigenvalues -- 3.85498 3.86841 3.88192 3.91422 3.92576 Beta virt. eigenvalues -- 3.94518 3.96243 3.97337 3.98280 3.99382 Beta virt. eigenvalues -- 4.00654 4.02654 4.03597 4.04343 4.04999 Beta virt. eigenvalues -- 4.05673 4.07628 4.08461 4.10727 4.12779 Beta virt. eigenvalues -- 4.12917 4.13223 4.13911 4.16439 4.17811 Beta virt. eigenvalues -- 4.19060 4.21340 4.22291 4.23725 4.25461 Beta virt. eigenvalues -- 4.27003 4.28402 4.30431 4.33273 4.33785 Beta virt. eigenvalues -- 4.36052 4.36537 4.38047 4.40792 4.42117 Beta virt. eigenvalues -- 4.43674 4.46096 4.46231 4.47544 4.48274 Beta virt. eigenvalues -- 4.51751 4.52288 4.52737 4.54357 4.56218 Beta virt. eigenvalues -- 4.57231 4.58372 4.59079 4.61065 4.62113 Beta virt. eigenvalues -- 4.62995 4.65087 4.66631 4.69588 4.69679 Beta virt. eigenvalues -- 4.73316 4.74246 4.75037 4.77842 4.78759 Beta virt. eigenvalues -- 4.81598 4.84413 4.86103 4.86881 4.87921 Beta virt. eigenvalues -- 4.88940 4.90376 4.92886 4.93252 4.94320 Beta virt. eigenvalues -- 4.97997 4.99842 5.00377 5.01276 5.02737 Beta virt. eigenvalues -- 5.05003 5.07208 5.07833 5.09375 5.10697 Beta virt. eigenvalues -- 5.12973 5.14556 5.15656 5.18251 5.19233 Beta virt. eigenvalues -- 5.19796 5.20197 5.21854 5.22968 5.24256 Beta virt. eigenvalues -- 5.27493 5.30110 5.30696 5.31738 5.33952 Beta virt. eigenvalues -- 5.36696 5.40035 5.42883 5.43929 5.44721 Beta virt. eigenvalues -- 5.46487 5.50220 5.51425 5.53013 5.57127 Beta virt. eigenvalues -- 5.59635 5.62174 5.63449 5.64166 5.68716 Beta virt. eigenvalues -- 5.73637 5.76972 5.78061 5.83072 5.86311 Beta virt. eigenvalues -- 5.89140 5.91323 5.92636 5.94491 5.96763 Beta virt. eigenvalues -- 5.97259 6.00051 6.02799 6.04924 6.06505 Beta virt. eigenvalues -- 6.11155 6.17001 6.24894 6.26110 6.30284 Beta virt. eigenvalues -- 6.31018 6.35032 6.39941 6.41559 6.44879 Beta virt. eigenvalues -- 6.47340 6.47564 6.49320 6.51028 6.55553 Beta virt. eigenvalues -- 6.56306 6.56772 6.57794 6.62204 6.64297 Beta virt. eigenvalues -- 6.67310 6.67783 6.69601 6.72299 6.74166 Beta virt. eigenvalues -- 6.81251 6.82384 6.85396 6.91121 6.93821 Beta virt. eigenvalues -- 6.95750 6.98518 6.99846 7.01442 7.03520 Beta virt. eigenvalues -- 7.07695 7.09730 7.11888 7.13552 7.17130 Beta virt. eigenvalues -- 7.21494 7.24689 7.27192 7.32363 7.33287 Beta virt. eigenvalues -- 7.43239 7.45498 7.48332 7.52704 7.67197 Beta virt. eigenvalues -- 7.75103 7.79279 7.87732 7.97457 8.24858 Beta virt. eigenvalues -- 8.38304 8.41603 13.74175 15.29243 15.49247 Beta virt. eigenvalues -- 15.55021 17.31513 17.45415 17.66867 18.14219 Beta virt. eigenvalues -- 19.16860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406306 0.300741 -0.035835 -0.017904 0.031534 0.003780 2 C 0.300741 6.214856 0.352261 0.544463 -0.356814 -0.205075 3 H -0.035835 0.352261 0.425915 -0.005676 0.011546 0.015691 4 H -0.017904 0.544463 -0.005676 0.432023 -0.132029 -0.063669 5 C 0.031534 -0.356814 0.011546 -0.132029 6.524613 0.518356 6 H 0.003780 -0.205075 0.015691 -0.063669 0.518356 0.722610 7 C -0.028182 0.147962 -0.002414 0.038050 -0.289307 -0.206932 8 H 0.016265 -0.044566 -0.049026 0.001565 -0.177483 -0.034863 9 C 0.002316 -0.012159 -0.001275 0.009440 -0.038720 -0.044094 10 H -0.008469 -0.003745 0.001287 -0.001754 0.001087 0.008582 11 H 0.003694 0.027160 -0.003474 0.004952 -0.132397 -0.063412 12 C -0.003358 0.007262 0.001199 0.000166 -0.024705 0.006692 13 H -0.000025 0.000541 -0.000053 0.000035 0.005113 0.001651 14 H -0.000718 -0.000768 0.001123 -0.000112 0.006201 0.001472 15 H -0.000659 0.000070 0.000187 0.000073 0.005818 0.000474 16 O -0.007099 0.082647 0.002769 0.017415 -0.393069 -0.060196 17 O 0.008863 0.005155 0.012637 -0.005020 -0.079558 -0.002696 18 H -0.001975 0.005257 0.002375 0.000897 0.047832 0.003834 19 O 0.001541 0.012827 0.004955 -0.002979 0.054880 0.064385 20 O 0.000494 -0.004752 -0.001861 -0.000020 0.027495 0.004270 7 8 9 10 11 12 1 H -0.028182 0.016265 0.002316 -0.008469 0.003694 -0.003358 2 C 0.147962 -0.044566 -0.012159 -0.003745 0.027160 0.007262 3 H -0.002414 -0.049026 -0.001275 0.001287 -0.003474 0.001199 4 H 0.038050 0.001565 0.009440 -0.001754 0.004952 0.000166 5 C -0.289307 -0.177483 -0.038720 0.001087 -0.132397 -0.024705 6 H -0.206932 -0.034863 -0.044094 0.008582 -0.063412 0.006692 7 C 5.723642 0.246860 -0.222097 -0.016640 -0.038457 0.024560 8 H 0.246860 0.765720 -0.086270 0.003600 0.025615 -0.020562 9 C -0.222097 -0.086270 6.155041 0.373324 0.515385 -0.026825 10 H -0.016640 0.003600 0.373324 0.390929 -0.032596 -0.029218 11 H -0.038457 0.025615 0.515385 -0.032596 0.546977 -0.043320 12 C 0.024560 -0.020562 -0.026825 -0.029218 -0.043320 5.889425 13 H -0.005720 -0.003550 -0.003344 0.002989 -0.011333 0.386537 14 H 0.002960 -0.014407 0.018983 0.000187 -0.006212 0.368561 15 H -0.024721 -0.008509 -0.026526 -0.002416 -0.011273 0.441762 16 O 0.103290 0.055352 -0.002844 0.001448 0.010167 -0.003003 17 O -0.017759 -0.041473 0.007163 0.001415 -0.001167 0.002720 18 H -0.007738 -0.012829 -0.004722 0.000152 -0.000920 0.001593 19 O -0.128484 -0.083948 0.041866 -0.010540 0.005029 0.016783 20 O -0.158618 0.068336 -0.012243 -0.001307 -0.000555 0.005919 13 14 15 16 17 18 1 H -0.000025 -0.000718 -0.000659 -0.007099 0.008863 -0.001975 2 C 0.000541 -0.000768 0.000070 0.082647 0.005155 0.005257 3 H -0.000053 0.001123 0.000187 0.002769 0.012637 0.002375 4 H 0.000035 -0.000112 0.000073 0.017415 -0.005020 0.000897 5 C 0.005113 0.006201 0.005818 -0.393069 -0.079558 0.047832 6 H 0.001651 0.001472 0.000474 -0.060196 -0.002696 0.003834 7 C -0.005720 0.002960 -0.024721 0.103290 -0.017759 -0.007738 8 H -0.003550 -0.014407 -0.008509 0.055352 -0.041473 -0.012829 9 C -0.003344 0.018983 -0.026526 -0.002844 0.007163 -0.004722 10 H 0.002989 0.000187 -0.002416 0.001448 0.001415 0.000152 11 H -0.011333 -0.006212 -0.011273 0.010167 -0.001167 -0.000920 12 C 0.386537 0.368561 0.441762 -0.003003 0.002720 0.001593 13 H 0.355506 0.010262 -0.010058 -0.000666 0.000523 0.000290 14 H 0.010262 0.358414 -0.006164 -0.000591 0.000664 0.000289 15 H -0.010058 -0.006164 0.396383 -0.000275 0.000131 0.000085 16 O -0.000666 -0.000591 -0.000275 8.895164 -0.200037 0.016522 17 O 0.000523 0.000664 0.000131 -0.200037 8.549282 0.153687 18 H 0.000290 0.000289 0.000085 0.016522 0.153687 0.557914 19 O -0.014767 -0.000273 0.004414 -0.015709 0.008398 -0.003976 20 O 0.003516 -0.001630 -0.001803 -0.017337 0.000696 -0.006743 19 20 1 H 0.001541 0.000494 2 C 0.012827 -0.004752 3 H 0.004955 -0.001861 4 H -0.002979 -0.000020 5 C 0.054880 0.027495 6 H 0.064385 0.004270 7 C -0.128484 -0.158618 8 H -0.083948 0.068336 9 C 0.041866 -0.012243 10 H -0.010540 -0.001307 11 H 0.005029 -0.000555 12 C 0.016783 0.005919 13 H -0.014767 0.003516 14 H -0.000273 -0.001630 15 H 0.004414 -0.001803 16 O -0.015709 -0.017337 17 O 0.008398 0.000696 18 H -0.003976 -0.006743 19 O 8.654401 -0.297196 20 O -0.297196 8.788658 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000729 0.000173 -0.000655 0.000006 -0.006098 0.001090 2 C 0.000173 -0.008243 0.005443 -0.006908 0.034413 0.009820 3 H -0.000655 0.005443 -0.002080 0.002283 -0.010641 -0.001339 4 H 0.000006 -0.006908 0.002283 -0.003894 0.017180 0.002682 5 C -0.006098 0.034413 -0.010641 0.017180 -0.019380 -0.055951 6 H 0.001090 0.009820 -0.001339 0.002682 -0.055951 0.003769 7 C 0.002253 -0.020001 0.004929 -0.009814 0.061272 0.017866 8 H 0.000525 -0.005813 0.001919 -0.001758 0.016692 0.007146 9 C 0.000387 -0.004238 -0.000048 0.000130 0.009011 0.004296 10 H 0.000514 0.002594 0.000003 0.000255 -0.014065 0.001036 11 H 0.000168 -0.003071 0.000254 -0.000425 0.014668 0.002961 12 C 0.000097 0.000026 0.000092 -0.000043 -0.002941 0.000899 13 H 0.000016 0.000255 0.000033 0.000007 -0.001209 -0.000151 14 H 0.000047 0.000128 -0.000083 0.000001 -0.001166 -0.000120 15 H -0.000084 -0.000564 -0.000100 0.000027 0.003105 -0.000040 16 O 0.000041 0.000111 0.000035 0.000089 -0.006825 0.003078 17 O 0.000157 -0.000249 0.000179 -0.000313 -0.005818 0.000989 18 H 0.000006 0.000627 -0.000026 0.000208 -0.000537 -0.000500 19 O 0.000271 0.002791 -0.000006 0.000406 -0.046390 0.007490 20 O -0.000191 -0.000518 -0.000114 0.000105 0.017577 -0.004117 7 8 9 10 11 12 1 H 0.002253 0.000525 0.000387 0.000514 0.000168 0.000097 2 C -0.020001 -0.005813 -0.004238 0.002594 -0.003071 0.000026 3 H 0.004929 0.001919 -0.000048 0.000003 0.000254 0.000092 4 H -0.009814 -0.001758 0.000130 0.000255 -0.000425 -0.000043 5 C 0.061272 0.016692 0.009011 -0.014065 0.014668 -0.002941 6 H 0.017866 0.007146 0.004296 0.001036 0.002961 0.000899 7 C -0.036548 -0.004155 -0.034618 0.005724 -0.001336 0.004360 8 H -0.004155 0.005193 -0.010686 0.003064 -0.003442 0.000925 9 C -0.034618 -0.010686 0.035021 -0.006733 -0.006037 -0.001464 10 H 0.005724 0.003064 -0.006733 0.002119 0.004955 0.001515 11 H -0.001336 -0.003442 -0.006037 0.004955 -0.007473 0.000171 12 C 0.004360 0.000925 -0.001464 0.001515 0.000171 0.003692 13 H 0.003633 0.000867 -0.003190 0.000352 0.000929 0.003310 14 H -0.000925 0.000382 0.000915 -0.000897 0.001594 0.000069 15 H -0.012618 -0.001230 0.007790 -0.002266 -0.002112 -0.009102 16 O -0.001750 0.000086 -0.000034 0.000372 -0.000328 0.000231 17 O 0.002236 0.000492 0.000383 0.000069 0.000016 0.000155 18 H 0.000351 0.000048 0.000192 -0.000040 0.000119 0.000107 19 O 0.005807 -0.010571 0.025167 0.001615 -0.002716 -0.006724 20 O 0.001056 0.001942 -0.006789 -0.000115 -0.000031 0.002358 13 14 15 16 17 18 1 H 0.000016 0.000047 -0.000084 0.000041 0.000157 0.000006 2 C 0.000255 0.000128 -0.000564 0.000111 -0.000249 0.000627 3 H 0.000033 -0.000083 -0.000100 0.000035 0.000179 -0.000026 4 H 0.000007 0.000001 0.000027 0.000089 -0.000313 0.000208 5 C -0.001209 -0.001166 0.003105 -0.006825 -0.005818 -0.000537 6 H -0.000151 -0.000120 -0.000040 0.003078 0.000989 -0.000500 7 C 0.003633 -0.000925 -0.012618 -0.001750 0.002236 0.000351 8 H 0.000867 0.000382 -0.001230 0.000086 0.000492 0.000048 9 C -0.003190 0.000915 0.007790 -0.000034 0.000383 0.000192 10 H 0.000352 -0.000897 -0.002266 0.000372 0.000069 -0.000040 11 H 0.000929 0.001594 -0.002112 -0.000328 0.000016 0.000119 12 C 0.003310 0.000069 -0.009102 0.000231 0.000155 0.000107 13 H 0.003815 0.000246 -0.006403 0.000013 -0.000003 0.000022 14 H 0.000246 -0.000064 -0.001721 0.000011 0.000013 0.000002 15 H -0.006403 -0.001721 0.023234 -0.000017 -0.000013 -0.000036 16 O 0.000013 0.000011 -0.000017 0.006244 0.001044 -0.000249 17 O -0.000003 0.000013 -0.000013 0.001044 0.000494 0.000055 18 H 0.000022 0.000002 -0.000036 -0.000249 0.000055 -0.000451 19 O -0.002492 0.001357 0.004156 0.006868 0.001301 -0.000901 20 O 0.000831 0.000205 -0.000893 -0.006090 -0.002005 -0.000290 19 20 1 H 0.000271 -0.000191 2 C 0.002791 -0.000518 3 H -0.000006 -0.000114 4 H 0.000406 0.000105 5 C -0.046390 0.017577 6 H 0.007490 -0.004117 7 C 0.005807 0.001056 8 H -0.010571 0.001942 9 C 0.025167 -0.006789 10 H 0.001615 -0.000115 11 H -0.002716 -0.000031 12 C -0.006724 0.002358 13 H -0.002492 0.000831 14 H 0.001357 0.000205 15 H 0.004156 -0.000893 16 O 0.006868 -0.006090 17 O 0.001301 -0.002005 18 H -0.000901 -0.000290 19 O 0.469688 -0.154535 20 O -0.154535 0.840426 Mulliken charges and spin densities: 1 2 1 H 0.328687 -0.000547 2 C -1.073324 0.006779 3 H 0.267668 0.000077 4 H 0.180082 0.000224 5 C 0.389605 0.002899 6 H 0.329140 0.000904 7 C 0.859742 -0.012280 8 H 0.394170 0.001626 9 C -0.642398 0.009454 10 H 0.321685 0.000070 11 H 0.206135 -0.001135 12 C -1.002188 -0.002266 13 H 0.282553 0.000881 14 H 0.261758 -0.000007 15 H 0.243006 0.001113 16 O -0.483947 0.002930 17 O -0.403624 -0.000819 18 H 0.248175 -0.001293 19 O -0.311605 0.302581 20 O -0.395321 0.688812 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.296886 0.006532 5 C 0.718744 0.003803 7 C 1.253913 -0.010654 9 C -0.114579 0.008388 12 C -0.214870 -0.000280 16 O -0.483947 0.002930 17 O -0.155449 -0.002113 19 O -0.311605 0.302581 20 O -0.395321 0.688812 APT charges: 1 1 H 0.007845 2 C -0.017787 3 H 0.014960 4 H 0.004411 5 C 0.413728 6 H -0.023360 7 C 0.293836 8 H -0.009254 9 C 0.073191 10 H -0.004603 11 H -0.018207 12 C 0.051370 13 H 0.003753 14 H -0.012827 15 H -0.016626 16 O -0.343669 17 O -0.301501 18 H 0.293077 19 O -0.289567 20 O -0.118770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.009429 5 C 0.390368 7 C 0.284582 9 C 0.050381 12 C 0.025670 16 O -0.343669 17 O -0.008424 19 O -0.289567 20 O -0.118770 Electronic spatial extent (au): = 1332.9848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6428 Y= 2.7450 Z= 0.4584 Tot= 3.8379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8905 YY= -55.6246 ZZ= -53.6598 XY= 0.7954 XZ= 0.3194 YZ= -2.7322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8322 YY= 0.4337 ZZ= 2.3985 XY= 0.7954 XZ= 0.3194 YZ= -2.7322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7446 YYY= -4.0587 ZZZ= -0.9620 XYY= -9.3846 XXY= -1.6999 XXZ= -1.8165 XZZ= -3.0112 YZZ= -4.6822 YYZ= 2.9359 XYZ= 2.2209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.6983 YYYY= -561.9797 ZZZZ= -146.5780 XXXY= 1.6654 XXXZ= -2.3329 YYYX= 10.3942 YYYZ= -7.6276 ZZZX= -4.6698 ZZZY= -3.8480 XXYY= -239.5500 XXZZ= -195.6589 YYZZ= -115.0762 XXYZ= -4.9426 YYXZ= -5.2772 ZZXY= 2.9657 N-N= 5.127457773783D+02 E-N=-2.192173348192D+03 KE= 4.950142449396D+02 Exact polarizability: 87.984 2.646 87.847 -2.002 -3.591 71.419 Approx polarizability: 84.757 4.604 91.541 -4.291 -5.077 86.671 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27855 -0.09939 -0.09291 2 C(13) 0.00271 3.04364 1.08605 1.01525 3 H(1) -0.00007 -0.29301 -0.10455 -0.09774 4 H(1) 0.00018 0.78701 0.28082 0.26252 5 C(13) 0.01075 12.08566 4.31246 4.03134 6 H(1) -0.00018 -0.78889 -0.28150 -0.26315 7 C(13) -0.01001 -11.25253 -4.01518 -3.75344 8 H(1) 0.00192 8.59146 3.06564 2.86580 9 C(13) 0.00224 2.51963 0.89907 0.84046 10 H(1) -0.00025 -1.10799 -0.39536 -0.36959 11 H(1) -0.00016 -0.71676 -0.25576 -0.23908 12 C(13) -0.00011 -0.11997 -0.04281 -0.04002 13 H(1) 0.00012 0.55607 0.19842 0.18548 14 H(1) 0.00007 0.32808 0.11707 0.10944 15 H(1) -0.00003 -0.12669 -0.04521 -0.04226 16 O(17) -0.00011 0.06778 0.02419 0.02261 17 O(17) 0.00021 -0.13019 -0.04646 -0.04343 18 H(1) 0.00011 0.49522 0.17671 0.16519 19 O(17) 0.04182 -25.35256 -9.04642 -8.45670 20 O(17) 0.04145 -25.12462 -8.96509 -8.38067 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001375 0.003155 -0.001780 2 Atom -0.003480 0.006652 -0.003171 3 Atom -0.001493 0.002107 -0.000614 4 Atom -0.000157 0.001669 -0.001512 5 Atom 0.009784 0.005559 -0.015343 6 Atom -0.003793 0.004455 -0.000662 7 Atom -0.004605 0.015409 -0.010804 8 Atom -0.009435 0.008564 0.000871 9 Atom -0.001406 0.007991 -0.006585 10 Atom -0.001632 0.003996 -0.002364 11 Atom -0.001250 0.004303 -0.003053 12 Atom 0.002371 0.000438 -0.002809 13 Atom 0.008821 -0.003632 -0.005189 14 Atom 0.001136 -0.000601 -0.000535 15 Atom 0.001628 0.000015 -0.001643 16 Atom 0.008952 0.008400 -0.017352 17 Atom -0.000047 0.001044 -0.000997 18 Atom 0.009399 -0.007095 -0.002304 19 Atom 0.629850 -0.722713 0.092863 20 Atom 1.179572 -1.347191 0.167619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000266 -0.000107 0.000263 2 Atom -0.004019 -0.001424 0.003901 3 Atom -0.001620 -0.000713 0.001788 4 Atom -0.001872 0.000159 0.000142 5 Atom -0.020983 0.005554 -0.005073 6 Atom -0.004141 0.002318 -0.005585 7 Atom -0.001263 -0.000239 0.007416 8 Atom 0.000685 -0.000722 0.013980 9 Atom 0.009086 -0.001175 -0.000962 10 Atom 0.002253 0.000319 0.001067 11 Atom 0.005115 -0.001695 -0.003145 12 Atom 0.004907 0.001730 0.002635 13 Atom 0.004240 0.001925 0.000427 14 Atom 0.003111 0.002943 0.002041 15 Atom 0.002359 0.000479 0.000363 16 Atom -0.027057 0.000254 -0.002199 17 Atom -0.003261 -0.005070 0.007194 18 Atom -0.009090 -0.013479 0.005905 19 Atom -0.377690 1.191092 -0.257590 20 Atom -0.645714 2.091127 -0.480562 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.968 -0.345 -0.323 0.2127 -0.0404 0.9763 1 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 0.9753 0.0694 -0.2096 Bcc 0.0032 1.699 0.606 0.567 -0.0593 0.9968 0.0542 Baa -0.0049 -0.656 -0.234 -0.219 0.9481 0.2780 0.1544 2 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 -0.0513 -0.3454 0.9371 Bcc 0.0094 1.264 0.451 0.422 -0.3138 0.8964 0.3132 Baa -0.0021 -1.129 -0.403 -0.376 0.9378 0.3454 0.0341 3 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 0.1143 -0.4003 0.9092 Bcc 0.0036 1.924 0.687 0.642 -0.3277 0.8488 0.4149 Baa -0.0016 -0.880 -0.314 -0.293 -0.4597 -0.2952 0.8376 4 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 0.7129 0.4397 0.5462 Bcc 0.0028 1.515 0.541 0.505 -0.5295 0.8483 0.0083 Baa -0.0166 -2.226 -0.794 -0.743 -0.1135 0.1184 0.9865 5 C(13) Bbb -0.0134 -1.800 -0.642 -0.601 0.6722 0.7403 -0.0115 Bcc 0.0300 4.027 1.437 1.343 0.7316 -0.6618 0.1636 Baa -0.0055 -2.942 -1.050 -0.981 0.9232 0.3842 0.0012 6 H(1) Bbb -0.0042 -2.236 -0.798 -0.746 -0.1945 0.4649 0.8637 Bcc 0.0097 5.177 1.847 1.727 -0.3313 0.7977 -0.5039 Baa -0.0128 -1.712 -0.611 -0.571 -0.0111 -0.2551 0.9669 7 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.9983 0.0533 0.0256 Bcc 0.0174 2.340 0.835 0.780 -0.0581 0.9654 0.2540 Baa -0.0106 -5.663 -2.021 -1.889 0.6431 -0.4660 0.6077 8 H(1) Bbb -0.0086 -4.591 -1.638 -1.531 0.7657 0.3875 -0.5133 Bcc 0.0192 10.254 3.659 3.420 0.0037 0.7955 0.6060 Baa -0.0073 -0.983 -0.351 -0.328 0.6950 -0.3736 0.6143 9 C(13) Bbb -0.0063 -0.845 -0.301 -0.282 -0.4964 0.3687 0.7859 Bcc 0.0136 1.828 0.652 0.610 0.5201 0.8512 -0.0708 Baa -0.0026 -1.362 -0.486 -0.454 0.3007 -0.2532 0.9195 10 H(1) Bbb -0.0024 -1.282 -0.457 -0.428 0.8961 -0.2550 -0.3633 Bcc 0.0050 2.644 0.944 0.882 0.3264 0.9332 0.1503 Baa -0.0044 -2.340 -0.835 -0.781 0.6430 -0.5655 -0.5165 11 H(1) Bbb -0.0041 -2.170 -0.774 -0.724 0.5925 -0.0602 0.8034 Bcc 0.0085 4.511 1.610 1.505 0.4853 0.8226 -0.2963 Baa -0.0046 -0.611 -0.218 -0.204 0.2873 -0.6527 0.7010 12 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 -0.6271 0.4250 0.6527 Bcc 0.0073 0.981 0.350 0.327 0.7240 0.6272 0.2872 Baa -0.0055 -2.925 -1.044 -0.976 -0.1963 0.2295 0.9533 13 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 -0.2486 0.9288 -0.2748 Bcc 0.0104 5.536 1.975 1.847 0.9485 0.2909 0.1253 Baa -0.0030 -1.605 -0.573 -0.535 0.6970 -0.6572 -0.2870 14 H(1) Bbb -0.0026 -1.377 -0.491 -0.459 -0.1839 -0.5506 0.8142 Bcc 0.0056 2.982 1.064 0.995 0.6931 0.5147 0.5046 Baa -0.0017 -0.918 -0.328 -0.306 0.0991 -0.3311 0.9384 15 H(1) Bbb -0.0017 -0.889 -0.317 -0.296 -0.5815 0.7460 0.3246 Bcc 0.0034 1.807 0.645 0.603 0.8075 0.5778 0.1186 Baa -0.0194 1.401 0.500 0.467 0.5613 0.5928 0.5775 16 O(17) Bbb -0.0164 1.189 0.424 0.397 -0.4257 -0.3917 0.8157 Bcc 0.0358 -2.590 -0.924 -0.864 0.7097 -0.7037 0.0325 Baa -0.0078 0.562 0.200 0.187 0.2924 -0.5377 0.7908 17 O(17) Bbb -0.0027 0.199 0.071 0.066 0.8237 0.5617 0.0774 Bcc 0.0105 -0.760 -0.271 -0.254 -0.4858 0.6288 0.6071 Baa -0.0112 -5.962 -2.128 -1.989 0.6189 0.4881 0.6154 18 H(1) Bbb -0.0111 -5.907 -2.108 -1.970 -0.0377 0.8010 -0.5974 Bcc 0.0222 11.869 4.235 3.959 0.7846 -0.3465 -0.5141 Baa -0.8769 63.452 22.641 21.165 -0.6215 -0.4442 0.6453 19 O(17) Bbb -0.7923 57.332 20.457 19.124 -0.1508 0.8761 0.4579 Bcc 1.6692 -120.784 -43.099 -40.289 0.7688 -0.1872 0.6115 Baa -1.5108 109.318 39.007 36.464 0.4564 0.8254 -0.3323 20 O(17) Bbb -1.4641 105.942 37.803 35.338 -0.4404 0.5340 0.7217 Bcc 2.9749 -215.259 -76.810 -71.803 0.7731 -0.1830 0.6072 --------------------------------------------------------------------------------- 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 --- -5.3778 -3.5812 -0.0013 -0.0009 0.0001 18.1273 Low frequencies --- 74.3642 85.8871 120.0429 Diagonal vibrational polarizability: 23.8365809 6.6621769 6.4274098 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 -- 74.3438 85.8714 120.0268 Red. masses -- 4.3759 1.9001 7.5037 Frc consts -- 0.0142 0.0083 0.0637 IR Inten -- 0.9355 0.2770 1.0903 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.46 0.01 0.00 0.06 -0.01 0.06 0.09 2 6 -0.04 -0.05 0.23 0.03 -0.02 0.06 -0.03 0.07 0.04 3 1 -0.18 -0.24 0.20 0.07 -0.06 0.06 -0.04 0.00 0.03 4 1 0.00 0.02 0.17 0.01 -0.01 0.12 -0.02 0.12 0.06 5 6 0.03 0.06 0.05 0.00 0.01 0.00 -0.06 0.10 -0.04 6 1 0.08 0.22 0.08 -0.04 0.04 0.00 -0.12 0.15 -0.04 7 6 0.03 0.03 0.03 0.02 -0.02 -0.05 -0.07 0.05 -0.12 8 1 0.09 0.10 0.05 0.06 0.00 -0.05 -0.07 -0.04 -0.14 9 6 0.04 -0.03 -0.12 0.03 -0.06 -0.13 0.00 -0.05 -0.03 10 1 0.09 0.02 -0.22 -0.01 0.04 -0.42 0.07 -0.03 -0.05 11 1 -0.04 -0.14 -0.14 0.12 -0.35 -0.15 0.11 -0.07 -0.02 12 6 0.07 0.01 -0.15 -0.03 0.12 0.15 -0.15 -0.20 0.10 13 1 0.01 -0.04 -0.06 -0.05 -0.03 0.51 -0.26 -0.24 0.15 14 1 0.17 0.14 -0.13 -0.09 0.50 0.17 -0.27 -0.15 0.09 15 1 0.07 -0.03 -0.30 0.01 0.01 -0.01 -0.04 -0.35 0.17 16 8 0.05 0.03 -0.14 0.00 0.01 0.02 -0.05 0.07 -0.01 17 8 -0.11 -0.07 -0.21 0.03 0.00 0.02 0.05 -0.01 0.00 18 1 -0.02 -0.01 -0.16 0.04 0.00 0.00 0.04 -0.02 -0.06 19 8 -0.03 -0.02 0.11 -0.03 -0.03 -0.04 -0.16 0.07 -0.22 20 8 -0.02 0.03 0.21 -0.05 -0.01 -0.04 0.44 -0.07 0.25 4 5 6 A A A Frequencies -- 162.6249 196.8269 205.8396 Red. masses -- 2.4959 1.7619 2.6153 Frc consts -- 0.0389 0.0402 0.0653 IR Inten -- 2.3099 4.7028 2.0549 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.03 0.30 -0.17 0.13 -0.39 0.40 -0.09 0.22 2 6 -0.12 0.04 -0.06 0.06 0.03 0.01 0.14 0.08 -0.05 3 1 -0.56 -0.05 -0.10 0.55 0.13 0.05 -0.23 0.05 -0.07 4 1 0.07 0.17 -0.43 -0.16 -0.16 0.41 0.34 0.34 -0.34 5 6 -0.01 0.04 -0.01 -0.01 0.03 -0.03 0.01 0.02 0.02 6 1 0.00 0.02 -0.01 -0.03 0.05 -0.03 0.05 -0.03 0.02 7 6 0.00 0.08 0.01 -0.02 0.02 -0.02 -0.05 -0.06 0.04 8 1 0.01 0.12 0.02 -0.04 0.07 -0.02 -0.06 -0.07 0.04 9 6 0.05 -0.01 -0.02 -0.02 0.01 -0.01 -0.08 -0.01 0.03 10 1 0.14 0.02 -0.07 -0.03 0.00 0.02 -0.14 -0.03 0.04 11 1 0.06 -0.08 -0.03 0.00 0.04 0.00 -0.13 0.01 0.02 12 6 -0.02 -0.11 0.02 -0.04 -0.01 0.01 0.01 0.13 -0.03 13 1 -0.15 -0.17 0.09 0.05 0.06 -0.13 0.14 0.16 -0.06 14 1 -0.02 -0.01 0.02 -0.14 -0.19 -0.02 0.06 0.08 -0.03 15 1 0.06 -0.24 -0.04 -0.06 0.07 0.19 -0.08 0.26 -0.04 16 8 0.04 -0.02 0.02 0.00 0.03 -0.03 -0.09 0.14 0.00 17 8 0.16 -0.13 0.02 0.12 -0.12 -0.03 0.05 -0.12 -0.02 18 1 0.25 -0.09 -0.07 0.20 -0.08 -0.14 0.05 -0.14 -0.23 19 8 -0.03 0.06 0.04 -0.03 -0.01 0.04 -0.04 -0.06 0.02 20 8 -0.09 0.08 -0.02 -0.07 0.03 0.06 0.03 -0.11 0.02 7 8 9 A A A Frequencies -- 217.0185 269.6746 287.5825 Red. masses -- 1.2545 4.5316 3.6689 Frc consts -- 0.0348 0.1942 0.1788 IR Inten -- 0.0306 0.7273 3.5058 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 0.24 -0.23 0.11 -0.06 -0.03 0.08 -0.33 2 6 -0.02 -0.04 0.04 -0.11 0.00 -0.02 0.00 0.12 -0.11 3 1 -0.20 -0.16 0.02 -0.09 0.04 -0.02 0.07 0.38 -0.07 4 1 0.06 0.06 -0.08 -0.17 -0.17 -0.03 -0.03 0.02 -0.13 5 6 0.00 0.00 -0.03 0.07 0.03 0.01 0.01 0.01 0.12 6 1 -0.03 0.03 -0.03 0.14 0.05 0.02 -0.01 -0.09 0.10 7 6 0.02 -0.01 -0.06 0.00 -0.07 0.03 0.06 0.03 0.05 8 1 0.03 0.01 -0.05 -0.04 -0.20 0.00 0.15 -0.03 0.05 9 6 0.02 -0.01 -0.04 0.00 -0.03 0.16 0.12 -0.06 -0.05 10 1 -0.02 -0.01 -0.05 -0.12 -0.09 0.30 0.16 0.01 -0.21 11 1 0.07 0.00 -0.04 -0.04 0.17 0.17 0.12 -0.24 -0.07 12 6 0.00 0.03 0.03 0.15 0.12 0.00 0.13 0.01 0.04 13 1 0.32 0.21 -0.29 0.15 0.09 0.07 0.35 0.10 -0.10 14 1 -0.27 -0.40 -0.03 0.40 0.24 0.04 -0.01 -0.19 0.00 15 1 -0.09 0.30 0.50 0.06 0.17 -0.27 0.06 0.18 0.27 16 8 0.01 -0.02 0.00 0.15 -0.05 -0.04 0.02 -0.03 0.08 17 8 0.02 0.05 0.02 0.13 0.07 -0.01 -0.22 -0.18 -0.01 18 1 0.02 0.05 0.06 0.07 0.05 0.06 -0.12 -0.13 0.02 19 8 -0.02 -0.03 -0.02 -0.29 -0.03 -0.17 -0.10 0.07 -0.08 20 8 -0.03 0.02 0.03 -0.07 -0.05 0.07 0.01 0.05 0.00 10 11 12 A A A Frequencies -- 311.1141 371.3147 455.9357 Red. masses -- 3.0252 4.3152 3.2222 Frc consts -- 0.1725 0.3505 0.3946 IR Inten -- 3.9486 5.5510 1.5379 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.24 0.14 0.24 -0.06 -0.03 -0.23 0.22 -0.02 2 6 0.20 -0.08 0.01 0.13 0.06 0.01 -0.09 0.07 -0.01 3 1 0.11 -0.18 0.00 0.07 0.18 0.02 -0.22 0.20 -0.01 4 1 0.31 0.22 -0.01 0.20 0.16 -0.08 -0.12 -0.20 -0.19 5 6 -0.01 -0.07 -0.05 0.09 0.00 0.11 0.11 0.03 0.10 6 1 -0.10 -0.09 -0.07 0.21 -0.02 0.12 0.07 0.06 0.09 7 6 0.03 0.01 -0.11 -0.04 0.01 0.14 0.13 -0.07 -0.09 8 1 0.01 -0.03 -0.12 0.05 0.00 0.15 0.27 -0.13 -0.09 9 6 0.00 0.11 0.06 -0.15 0.03 -0.08 0.00 0.13 -0.05 10 1 -0.05 0.01 0.28 -0.11 0.08 -0.23 -0.16 0.01 0.21 11 1 0.06 0.36 0.09 -0.26 -0.17 -0.11 0.04 0.40 -0.01 12 6 -0.03 0.01 0.02 -0.24 0.01 -0.06 -0.13 0.01 -0.01 13 1 -0.21 -0.06 0.12 -0.24 0.03 -0.11 -0.30 -0.04 0.04 14 1 0.05 0.16 0.04 -0.37 -0.08 -0.08 -0.25 0.04 -0.02 15 1 0.04 -0.14 -0.13 -0.19 -0.02 0.11 0.02 -0.19 0.07 16 8 0.00 -0.10 0.02 0.25 -0.15 -0.02 0.07 0.10 0.06 17 8 -0.07 -0.08 0.01 0.01 0.04 -0.03 -0.06 -0.04 -0.01 18 1 0.06 0.01 0.10 -0.05 0.03 0.16 0.03 0.00 -0.02 19 8 -0.04 0.02 -0.10 -0.09 0.07 0.02 0.08 -0.18 -0.07 20 8 -0.07 0.16 0.10 0.02 -0.05 -0.06 -0.05 -0.03 0.05 13 14 15 A A A Frequencies -- 498.3926 541.0007 570.0701 Red. masses -- 3.5306 1.3289 2.5650 Frc consts -- 0.5167 0.2292 0.4911 IR Inten -- 20.4083 72.1437 60.0714 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.04 0.05 0.00 -0.01 0.03 -0.02 -0.06 0.01 2 6 0.00 0.19 0.06 0.01 -0.03 -0.01 0.03 -0.12 -0.03 3 1 0.05 0.16 0.06 0.03 -0.10 -0.01 0.04 -0.20 -0.04 4 1 0.06 0.43 0.12 0.00 -0.01 0.04 -0.01 -0.16 0.02 5 6 -0.13 0.14 -0.07 0.02 0.01 -0.04 0.04 -0.05 -0.02 6 1 -0.31 0.23 -0.08 -0.03 -0.01 -0.04 0.10 -0.14 -0.02 7 6 -0.06 0.08 -0.14 0.01 0.06 -0.01 0.05 0.09 0.07 8 1 -0.14 0.20 -0.13 -0.03 0.12 -0.01 0.15 0.20 0.10 9 6 0.05 0.03 0.01 0.05 0.07 -0.02 0.10 0.15 -0.04 10 1 0.03 -0.03 0.16 0.06 0.06 0.03 0.12 0.14 -0.01 11 1 0.15 0.22 0.05 0.08 0.12 -0.01 0.09 0.15 -0.04 12 6 0.07 0.00 0.02 0.01 0.01 0.00 0.01 0.01 0.01 13 1 0.05 -0.01 0.04 -0.06 -0.01 0.00 -0.14 -0.01 -0.02 14 1 0.10 0.04 0.03 -0.04 -0.01 0.00 -0.12 -0.03 -0.01 15 1 0.06 0.00 -0.03 0.07 -0.06 0.05 0.13 -0.14 0.13 16 8 0.08 -0.15 0.01 0.02 0.00 0.01 -0.06 0.06 0.01 17 8 -0.06 -0.01 0.01 0.01 0.00 0.03 -0.04 -0.01 -0.01 18 1 0.27 0.19 0.28 -0.77 -0.46 -0.30 0.61 0.37 0.21 19 8 0.01 -0.10 0.08 -0.05 0.00 0.04 -0.14 0.03 0.05 20 8 -0.01 -0.17 -0.04 -0.01 -0.06 -0.01 0.01 -0.14 -0.05 16 17 18 A A A Frequencies -- 633.6288 767.3945 861.9014 Red. masses -- 3.2548 1.3931 2.2621 Frc consts -- 0.7699 0.4833 0.9901 IR Inten -- 1.7124 0.8030 4.9603 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.25 -0.26 0.00 -0.04 -0.05 -0.11 0.38 0.36 2 6 -0.02 0.06 0.04 0.00 -0.02 0.00 -0.01 0.16 0.00 3 1 0.00 0.48 0.08 -0.02 0.05 0.00 0.06 -0.33 -0.04 4 1 0.10 0.27 -0.08 0.01 -0.04 -0.04 -0.11 0.17 0.30 5 6 -0.16 -0.10 0.18 0.00 -0.01 0.03 0.07 0.02 -0.13 6 1 0.00 0.05 0.22 -0.01 0.01 0.03 0.26 -0.23 -0.13 7 6 0.07 -0.03 0.07 0.01 -0.03 -0.04 0.07 -0.06 0.13 8 1 0.34 -0.12 0.09 0.12 0.12 0.01 0.08 -0.13 0.12 9 6 0.08 0.10 -0.05 -0.01 -0.09 -0.09 0.02 0.00 -0.02 10 1 0.09 0.07 0.02 -0.03 -0.31 0.48 0.02 -0.05 0.10 11 1 0.07 0.15 -0.04 -0.08 0.50 -0.03 -0.19 0.09 -0.04 12 6 0.03 0.00 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.03 13 1 -0.08 -0.03 0.03 0.29 -0.09 0.30 0.00 -0.05 0.12 14 1 -0.11 -0.01 0.00 -0.24 0.27 -0.02 -0.25 0.10 -0.05 15 1 0.14 -0.13 0.13 -0.08 0.13 0.09 0.08 -0.06 0.16 16 8 -0.14 -0.10 -0.13 0.01 0.01 0.00 -0.09 -0.08 -0.07 17 8 0.12 0.09 -0.05 0.00 0.00 -0.01 -0.02 -0.02 0.08 18 1 -0.11 -0.04 -0.11 0.00 0.00 -0.01 -0.01 -0.02 0.05 19 8 0.00 -0.04 -0.04 -0.03 0.07 0.06 0.00 -0.01 -0.03 20 8 -0.01 0.00 0.02 0.02 0.00 -0.02 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 917.0462 949.5782 958.8551 Red. masses -- 2.3159 2.3883 1.7507 Frc consts -- 1.1475 1.2688 0.9484 IR Inten -- 4.5638 28.3038 2.9737 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.25 -0.01 -0.06 0.03 -0.11 0.07 -0.05 0.08 2 6 -0.05 -0.05 -0.06 0.05 -0.04 0.03 -0.05 0.03 -0.03 3 1 0.20 -0.26 -0.06 -0.11 0.20 0.04 0.13 -0.18 -0.03 4 1 -0.04 0.29 0.23 0.06 -0.28 -0.22 -0.05 0.26 0.22 5 6 -0.10 0.02 0.00 0.09 0.04 0.03 -0.03 -0.02 -0.01 6 1 -0.05 -0.18 -0.02 0.17 0.25 0.07 -0.02 -0.21 -0.03 7 6 -0.05 0.12 0.14 -0.02 0.19 0.03 0.14 0.04 0.00 8 1 -0.08 -0.12 0.09 -0.05 0.14 0.01 0.37 0.12 0.05 9 6 -0.01 0.02 -0.01 0.02 -0.02 0.04 0.04 -0.08 0.05 10 1 0.33 0.03 0.08 0.41 0.02 0.08 0.02 -0.09 0.07 11 1 -0.33 0.05 -0.05 0.02 -0.02 0.04 0.33 -0.04 0.09 12 6 0.03 -0.03 -0.04 -0.09 -0.04 -0.03 -0.15 0.01 0.00 13 1 0.22 -0.10 0.25 0.30 -0.01 0.09 0.02 0.11 -0.17 14 1 -0.27 0.20 -0.05 0.04 0.18 0.00 0.25 -0.02 0.04 15 1 0.01 0.06 0.17 -0.36 0.33 -0.16 -0.38 0.25 -0.33 16 8 0.08 0.05 0.08 -0.06 -0.04 -0.12 -0.01 0.00 0.05 17 8 0.01 0.01 -0.07 -0.02 -0.02 0.11 0.01 0.01 -0.06 18 1 0.00 0.01 -0.05 0.01 -0.01 0.02 -0.03 -0.01 -0.03 19 8 0.05 -0.11 -0.10 0.03 -0.08 -0.06 -0.01 0.00 0.00 20 8 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 986.9902 1046.5566 1089.7043 Red. masses -- 2.8925 2.2927 2.4859 Frc consts -- 1.6602 1.4795 1.7392 IR Inten -- 2.4613 0.2921 12.3198 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.52 0.24 0.00 -0.09 -0.15 0.02 -0.10 -0.11 2 6 0.10 0.10 0.05 0.00 -0.04 0.03 0.02 -0.07 -0.02 3 1 -0.24 0.02 0.02 -0.06 0.21 0.05 0.02 0.00 -0.01 4 1 -0.02 -0.41 -0.12 0.05 -0.08 -0.16 0.06 -0.08 -0.11 5 6 0.06 -0.10 0.02 0.01 0.07 -0.07 0.04 0.16 -0.02 6 1 -0.08 -0.30 -0.01 -0.25 0.28 -0.07 -0.09 0.34 -0.01 7 6 -0.08 0.07 -0.03 0.05 -0.08 0.03 0.13 0.13 0.06 8 1 -0.12 0.08 -0.03 -0.36 -0.17 -0.04 0.24 0.25 0.10 9 6 -0.02 0.04 -0.01 0.17 -0.06 0.11 -0.11 -0.10 -0.02 10 1 0.16 0.06 -0.01 0.29 -0.01 0.03 -0.53 -0.17 0.04 11 1 -0.02 0.02 -0.01 -0.02 -0.18 0.08 -0.30 0.03 -0.03 12 6 0.02 -0.04 0.01 -0.09 0.10 -0.13 0.06 0.03 0.04 13 1 0.19 -0.04 0.08 -0.21 0.02 0.04 -0.21 0.01 -0.06 14 1 0.06 0.06 0.02 -0.47 0.17 -0.16 0.03 -0.17 0.02 15 1 -0.08 0.10 -0.02 0.04 -0.03 0.14 0.21 -0.19 0.06 16 8 -0.09 -0.09 0.16 -0.04 -0.03 0.07 -0.09 -0.08 0.06 17 8 0.06 0.05 -0.19 0.01 0.01 -0.06 0.01 0.01 -0.05 18 1 -0.06 0.01 0.05 -0.01 0.01 0.04 -0.07 -0.02 0.04 19 8 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.04 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1128.6375 1145.7426 1158.9617 Red. masses -- 2.2921 2.3445 2.0781 Frc consts -- 1.7202 1.8133 1.6446 IR Inten -- 6.5824 3.9938 7.8783 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.26 -0.22 0.05 -0.11 -0.05 0.18 -0.30 -0.07 2 6 -0.11 0.03 0.13 -0.01 -0.04 -0.04 -0.10 -0.02 -0.01 3 1 0.02 0.57 0.19 0.09 -0.11 -0.05 0.23 0.02 0.01 4 1 0.08 0.36 -0.06 0.01 0.05 0.00 -0.01 0.32 0.11 5 6 0.12 -0.15 -0.15 0.04 0.16 -0.01 0.18 0.06 0.04 6 1 0.03 -0.12 -0.17 -0.03 0.35 0.01 0.58 -0.04 0.10 7 6 0.10 0.03 -0.01 0.06 -0.15 -0.01 -0.16 -0.01 -0.02 8 1 -0.18 0.19 -0.03 0.13 -0.30 -0.03 -0.23 -0.05 -0.04 9 6 -0.07 0.03 0.02 -0.06 0.17 -0.02 0.05 -0.02 -0.07 10 1 -0.08 0.07 -0.08 0.17 0.25 -0.16 0.05 -0.07 0.09 11 1 -0.26 -0.09 -0.02 -0.11 -0.08 -0.05 0.29 0.18 -0.01 12 6 0.03 -0.05 0.00 -0.01 -0.13 0.02 -0.01 0.04 0.02 13 1 0.16 -0.06 0.10 0.47 -0.09 0.14 -0.12 0.07 -0.11 14 1 0.01 0.05 0.01 0.19 0.16 0.07 0.08 -0.09 0.02 15 1 -0.04 0.06 0.03 -0.28 0.25 -0.08 0.04 -0.06 -0.06 16 8 0.00 0.04 0.03 -0.05 -0.05 0.04 -0.07 -0.04 0.05 17 8 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.01 0.00 -0.03 18 1 0.02 0.01 -0.01 -0.04 -0.01 0.07 -0.02 0.00 0.09 19 8 -0.02 0.01 0.00 -0.01 0.05 0.03 0.02 -0.02 0.00 20 8 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 28 29 30 A A A Frequencies -- 1193.8099 1281.0622 1286.3688 Red. masses -- 2.5789 2.9001 1.9570 Frc consts -- 2.1655 2.8042 1.9080 IR Inten -- 3.9889 7.1220 2.9307 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.03 -0.15 -0.06 -0.02 -0.17 0.04 0.01 0.11 2 6 0.03 -0.02 0.07 0.02 -0.02 0.07 -0.01 0.02 -0.04 3 1 -0.16 0.25 0.08 -0.09 0.15 0.07 0.05 -0.07 -0.04 4 1 0.08 -0.15 -0.19 0.08 -0.08 -0.16 -0.05 0.03 0.10 5 6 -0.07 0.03 -0.16 -0.05 0.05 -0.09 0.04 -0.04 0.07 6 1 -0.16 0.13 -0.16 0.42 -0.27 -0.07 -0.30 0.07 0.03 7 6 -0.05 -0.08 0.21 -0.07 0.01 0.00 0.06 0.01 0.00 8 1 -0.05 -0.05 0.21 0.61 -0.09 0.07 -0.57 -0.05 -0.10 9 6 0.06 0.02 -0.16 -0.03 -0.03 0.03 0.04 -0.03 -0.07 10 1 0.09 -0.11 0.19 0.02 0.00 -0.01 0.16 -0.08 0.12 11 1 0.23 0.34 -0.10 0.26 -0.06 0.07 -0.49 0.11 -0.13 12 6 -0.05 0.01 0.09 0.02 0.02 -0.04 -0.02 0.02 0.08 13 1 -0.02 0.13 -0.22 -0.04 -0.04 0.07 -0.09 0.11 -0.18 14 1 0.36 -0.17 0.12 -0.10 0.02 -0.05 0.17 -0.14 0.08 15 1 -0.11 0.00 -0.24 0.08 -0.03 0.10 -0.04 -0.04 -0.18 16 8 0.04 0.02 0.03 0.01 0.00 0.03 -0.01 0.00 -0.02 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.02 0.02 0.02 19 8 0.00 -0.04 -0.03 0.13 0.17 -0.10 0.07 0.11 -0.06 20 8 0.02 0.04 -0.01 -0.12 -0.16 0.10 -0.07 -0.10 0.06 31 32 33 A A A Frequencies -- 1318.0833 1339.1103 1367.5329 Red. masses -- 1.2428 1.2699 1.3191 Frc consts -- 1.2721 1.3416 1.4535 IR Inten -- 3.9325 9.5062 1.2022 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 -0.06 0.04 0.02 0.12 -0.07 0.13 0.11 2 6 0.00 0.00 0.03 -0.02 0.02 -0.04 0.01 0.00 -0.03 3 1 -0.01 0.02 0.02 0.05 -0.03 -0.04 -0.02 0.05 -0.03 4 1 0.01 -0.06 -0.07 -0.06 0.06 0.12 -0.01 0.11 0.12 5 6 0.00 0.02 -0.03 0.04 -0.08 -0.01 -0.02 -0.11 -0.04 6 1 0.10 -0.14 -0.04 -0.16 0.57 0.05 0.25 0.64 0.10 7 6 0.00 0.02 -0.07 -0.04 -0.06 0.01 -0.02 0.08 0.00 8 1 0.37 -0.39 -0.10 0.28 0.47 0.15 0.11 -0.55 -0.09 9 6 -0.03 -0.03 0.00 -0.06 -0.01 0.01 0.05 -0.01 0.00 10 1 0.59 0.01 0.10 0.45 0.03 0.08 -0.28 -0.04 -0.04 11 1 -0.44 0.00 -0.06 0.11 -0.05 0.03 -0.04 0.04 -0.01 12 6 0.00 0.05 0.05 0.01 0.04 -0.01 0.00 -0.01 0.00 13 1 -0.14 0.08 -0.10 -0.06 0.00 0.04 -0.01 0.00 -0.04 14 1 0.08 -0.15 0.04 0.00 -0.08 -0.01 -0.04 0.05 0.00 15 1 0.07 -0.09 -0.06 0.10 -0.08 0.06 -0.05 0.05 -0.03 16 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 -0.01 -0.02 -0.02 -0.01 0.04 0.02 0.00 -0.05 19 8 -0.03 -0.02 0.05 0.01 0.01 -0.03 0.00 0.01 0.02 20 8 0.02 0.02 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1391.5654 1406.1876 1417.2838 Red. masses -- 1.2769 1.5669 1.2778 Frc consts -- 1.4569 1.8255 1.5122 IR Inten -- 11.2964 1.1653 12.6839 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.10 -0.03 0.08 -0.09 -0.04 -0.33 0.34 0.30 2 6 0.03 -0.02 -0.01 -0.02 0.03 0.01 0.02 -0.13 -0.05 3 1 -0.14 0.05 -0.01 0.10 -0.10 0.01 -0.05 0.54 0.02 4 1 0.01 0.04 0.08 -0.01 -0.05 -0.10 0.11 0.45 0.24 5 6 -0.11 0.01 -0.01 0.06 -0.01 0.00 0.02 0.04 0.02 6 1 0.70 0.09 0.12 -0.27 -0.02 -0.05 -0.18 -0.17 -0.04 7 6 0.04 -0.06 -0.04 -0.13 -0.03 -0.01 -0.03 -0.01 0.00 8 1 -0.17 0.48 0.03 0.47 0.23 0.11 0.13 0.01 0.02 9 6 0.05 0.01 0.01 0.16 0.02 0.04 0.02 0.00 0.01 10 1 0.03 0.01 0.01 -0.35 0.00 -0.07 0.02 0.01 -0.02 11 1 -0.37 -0.06 -0.05 -0.56 -0.05 -0.07 -0.07 0.02 0.00 12 6 -0.01 -0.01 0.02 -0.01 -0.03 0.02 -0.01 0.01 0.00 13 1 -0.01 0.03 -0.07 -0.04 0.05 -0.17 0.04 0.01 0.02 14 1 0.01 0.02 0.02 -0.02 0.16 0.03 0.05 -0.02 0.00 15 1 -0.05 0.03 -0.06 -0.13 0.11 -0.06 0.02 -0.04 0.02 16 8 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.03 19 8 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1427.3773 1448.3225 1485.6484 Red. masses -- 1.2556 1.1167 1.0754 Frc consts -- 1.5073 1.3802 1.3985 IR Inten -- 3.6263 70.1479 1.3759 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 -0.04 0.01 0.00 0.04 0.05 -0.01 0.13 2 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.01 -0.06 0.00 0.05 0.02 0.00 0.14 0.06 0.01 4 1 0.00 -0.03 -0.03 0.00 0.00 -0.02 -0.01 -0.09 -0.08 5 6 0.00 -0.01 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 6 1 0.04 0.03 0.01 -0.02 0.00 0.00 0.03 0.01 0.00 7 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 8 1 0.02 -0.01 -0.01 -0.01 0.05 0.01 -0.01 0.04 0.01 9 6 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.04 10 1 -0.11 -0.02 0.00 0.02 0.01 0.00 0.06 0.22 -0.62 11 1 -0.12 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.66 0.08 12 6 -0.12 0.05 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.47 0.00 0.31 -0.01 0.00 -0.01 -0.01 -0.05 0.13 14 1 0.54 -0.18 0.02 -0.02 0.01 0.00 -0.02 -0.15 -0.02 15 1 0.26 -0.38 0.30 -0.01 0.01 -0.01 -0.04 0.03 -0.06 16 8 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.04 0.03 0.00 0.00 0.00 18 1 0.01 0.00 -0.05 0.32 0.13 -0.93 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.2864 1505.3522 1506.5046 Red. masses -- 1.0501 1.0462 1.0478 Frc consts -- 1.3815 1.3968 1.4011 IR Inten -- 9.0834 6.0191 4.4226 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.16 0.57 0.10 -0.12 -0.13 -0.20 0.20 0.11 2 6 -0.02 0.01 -0.04 0.03 0.01 -0.01 -0.03 -0.01 0.02 3 1 0.25 0.43 0.03 -0.38 0.04 -0.02 0.51 -0.12 0.03 4 1 -0.19 -0.43 0.04 -0.13 -0.04 0.33 0.21 0.13 -0.48 5 6 -0.03 0.02 -0.02 0.02 0.01 0.00 -0.02 -0.01 0.01 6 1 0.09 -0.05 -0.02 -0.03 -0.02 -0.01 0.05 0.04 0.03 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.06 0.02 -0.01 9 6 0.00 0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 10 1 -0.04 -0.04 0.11 0.07 0.03 -0.11 0.07 -0.02 0.04 11 1 0.00 -0.13 -0.02 -0.01 0.15 0.01 0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.01 13 1 -0.01 0.02 -0.06 -0.28 0.00 -0.18 -0.21 0.00 -0.14 14 1 0.04 0.09 0.01 0.35 0.35 0.06 0.25 0.25 0.04 15 1 0.01 0.00 0.07 -0.02 0.16 0.50 -0.01 0.11 0.35 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 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 -- 1513.8917 3055.3078 3058.7835 Red. masses -- 1.0518 1.0402 1.0624 Frc consts -- 1.4203 5.7213 5.8565 IR Inten -- 7.6736 14.4059 19.0172 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.04 0.04 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 4 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 -0.07 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.02 -0.11 9 6 -0.03 -0.02 0.02 0.00 -0.01 0.02 0.01 0.04 -0.06 10 1 0.05 0.04 -0.11 -0.01 0.08 0.04 0.05 -0.36 -0.16 11 1 0.07 0.10 0.05 0.03 0.02 -0.26 -0.12 -0.07 0.84 12 6 -0.02 -0.02 0.04 -0.03 0.02 -0.03 -0.02 0.00 0.00 13 1 0.39 0.27 -0.51 0.07 -0.43 -0.18 0.02 -0.14 -0.06 14 1 -0.19 0.46 0.04 -0.09 -0.05 0.68 -0.02 -0.01 0.14 15 1 0.23 -0.41 -0.10 0.39 0.27 -0.09 0.18 0.13 -0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3067.6709 3068.5943 3097.8276 Red. masses -- 1.0530 1.0660 1.0855 Frc consts -- 5.8386 5.9142 6.1373 IR Inten -- 10.0123 9.3431 5.8946 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.33 -0.11 -0.22 -0.22 0.07 0.03 0.03 -0.01 2 6 0.01 -0.04 -0.01 -0.01 0.02 0.02 0.00 0.00 0.01 3 1 -0.02 -0.05 0.43 0.02 0.05 -0.44 0.00 0.01 -0.06 4 1 -0.40 0.13 -0.15 0.28 -0.10 0.11 0.00 0.00 0.00 5 6 0.01 0.01 -0.05 0.01 0.01 -0.06 0.00 0.00 -0.01 6 1 -0.08 -0.08 0.58 -0.11 -0.10 0.74 -0.02 -0.02 0.17 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.07 8 1 0.02 0.02 -0.11 0.02 0.03 -0.15 -0.12 -0.16 0.89 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.01 10 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.05 -0.33 -0.13 11 1 0.00 0.00 -0.04 -0.01 -0.01 0.09 0.00 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.06 0.03 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 15 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.03 0.02 -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 49 50 51 A A A Frequencies -- 3113.1522 3129.3556 3142.6167 Red. masses -- 1.0970 1.1017 1.1025 Frc consts -- 6.2640 6.3566 6.4150 IR Inten -- 4.3478 32.3341 18.5209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.01 0.02 0.02 -0.01 -0.11 -0.11 0.03 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 3 1 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 -0.01 0.09 4 1 -0.06 0.02 -0.03 0.03 -0.01 0.01 -0.07 0.03 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.07 0.00 0.00 -0.02 0.00 0.00 0.02 7 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.04 -0.06 0.31 0.02 0.02 -0.10 0.00 -0.01 0.03 9 6 0.01 -0.05 -0.05 -0.01 0.02 0.03 0.00 -0.02 -0.02 10 1 -0.09 0.68 0.27 0.03 -0.24 -0.09 -0.04 0.24 0.09 11 1 -0.05 -0.04 0.33 0.03 0.03 -0.23 -0.01 -0.01 0.10 12 6 -0.02 0.02 0.04 -0.05 -0.02 0.06 -0.02 -0.08 -0.03 13 1 0.05 -0.32 -0.12 0.01 -0.15 -0.04 -0.13 0.70 0.28 14 1 0.04 0.02 -0.29 0.07 0.04 -0.61 -0.03 -0.03 0.17 15 1 0.09 0.07 -0.01 0.54 0.38 -0.11 0.41 0.27 -0.10 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 -- 3149.5499 3151.6297 3741.6138 Red. masses -- 1.1022 1.1028 1.0671 Frc consts -- 6.4416 6.4538 8.8017 IR Inten -- 15.7670 13.0899 74.4000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.52 -0.52 0.16 0.17 0.18 -0.07 0.00 0.00 0.00 2 6 0.05 0.04 -0.06 -0.07 0.01 -0.06 0.00 0.00 0.00 3 1 -0.02 -0.05 0.60 -0.04 -0.05 0.48 0.00 0.00 0.00 4 1 -0.08 0.04 -0.05 0.73 -0.26 0.27 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.09 -0.01 -0.01 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.14 -0.06 -0.01 0.05 0.02 0.00 0.00 0.00 11 1 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.12 -0.05 -0.01 0.04 0.02 0.00 0.00 0.00 14 1 0.01 0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 15 1 -0.06 -0.04 0.01 0.01 0.01 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 0.03 -0.05 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.87 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 831.511401414.195471979.85982 X 0.99997 -0.00118 0.00760 Y 0.00126 0.99995 -0.00974 Z -0.00759 0.00975 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10416 0.06125 0.04375 Rotational constants (GHZ): 2.17043 1.27616 0.91155 Zero-point vibrational energy 437660.5 (Joules/Mol) 104.60337 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.96 123.55 172.69 233.98 283.19 (Kelvin) 296.16 312.24 388.00 413.77 447.62 534.24 655.99 717.07 778.38 820.20 911.65 1104.11 1240.08 1319.42 1366.23 1379.58 1420.06 1505.76 1567.84 1623.86 1648.47 1667.49 1717.62 1843.16 1850.80 1896.43 1926.68 1967.57 2002.15 2023.19 2039.15 2053.68 2083.81 2137.51 2149.94 2165.86 2167.52 2178.15 4395.90 4400.90 4413.69 4415.02 4457.08 4479.13 4502.44 4521.52 4531.49 4534.49 5383.34 Zero-point correction= 0.166696 (Hartree/Particle) Thermal correction to Energy= 0.177262 Thermal correction to Enthalpy= 0.178206 Thermal correction to Gibbs Free Energy= 0.130341 Sum of electronic and zero-point Energies= -497.698467 Sum of electronic and thermal Energies= -497.687902 Sum of electronic and thermal Enthalpies= -497.686958 Sum of electronic and thermal Free Energies= -497.734823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.233 37.748 100.740 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.233 Vibrational 109.456 31.786 29.515 Vibration 1 0.599 1.966 4.035 Vibration 2 0.601 1.959 3.752 Vibration 3 0.609 1.933 3.100 Vibration 4 0.623 1.888 2.519 Vibration 5 0.636 1.844 2.163 Vibration 6 0.640 1.832 2.080 Vibration 7 0.646 1.815 1.984 Vibration 8 0.674 1.729 1.598 Vibration 9 0.685 1.697 1.488 Vibration 10 0.700 1.653 1.356 Vibration 11 0.743 1.531 1.074 Vibration 12 0.814 1.348 0.778 Vibration 13 0.854 1.254 0.662 Vibration 14 0.896 1.159 0.563 Vibration 15 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.111551D-59 -59.952528 -138.045798 Total V=0 0.527453D+17 16.722184 38.504251 Vib (Bot) 0.165507D-73 -73.781184 -169.887454 Vib (Bot) 1 0.277249D+01 0.442871 1.019748 Vib (Bot) 2 0.239602D+01 0.379490 0.873809 Vib (Bot) 3 0.170259D+01 0.231110 0.532150 Vib (Bot) 4 0.124213D+01 0.094167 0.216827 Vib (Bot) 5 0.101427D+01 0.006153 0.014169 Vib (Bot) 6 0.966502D+00 -0.014797 -0.034071 Vib (Bot) 7 0.912593D+00 -0.039723 -0.091466 Vib (Bot) 8 0.716766D+00 -0.144623 -0.333006 Vib (Bot) 9 0.665842D+00 -0.176629 -0.406703 Vib (Bot) 10 0.607400D+00 -0.216526 -0.498569 Vib (Bot) 11 0.489869D+00 -0.309920 -0.713617 Vib (Bot) 12 0.374304D+00 -0.426776 -0.982687 Vib (Bot) 13 0.330237D+00 -0.481175 -1.107946 Vib (Bot) 14 0.292578D+00 -0.533758 -1.229024 Vib (Bot) 15 0.269958D+00 -0.568704 -1.309490 Vib (V=0) 0.782579D+03 2.893528 6.662595 Vib (V=0) 1 0.331722D+01 0.520774 1.199127 Vib (V=0) 2 0.294763D+01 0.469473 1.081002 Vib (V=0) 3 0.227449D+01 0.356884 0.821755 Vib (V=0) 4 0.183899D+01 0.264579 0.609215 Vib (V=0) 5 0.163082D+01 0.212405 0.489080 Vib (V=0) 6 0.158818D+01 0.200899 0.462586 Vib (V=0) 7 0.154059D+01 0.187687 0.432165 Vib (V=0) 8 0.137393D+01 0.137965 0.317675 Vib (V=0) 9 0.133267D+01 0.124724 0.287187 Vib (V=0) 10 0.128672D+01 0.109485 0.252099 Vib (V=0) 11 0.119998D+01 0.079174 0.182305 Vib (V=0) 12 0.112458D+01 0.050991 0.117412 Vib (V=0) 13 0.109921D+01 0.041082 0.094594 Vib (V=0) 14 0.107931D+01 0.033147 0.076323 Vib (V=0) 15 0.106822D+01 0.028662 0.065996 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.546201D+06 5.737352 13.210742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000202 -0.000002088 0.000003252 2 6 -0.000000386 -0.000002808 0.000003401 3 1 0.000000027 -0.000002884 0.000005758 4 1 -0.000002047 -0.000001799 0.000000795 5 6 0.000009741 -0.000010827 -0.000000486 6 1 0.000001089 0.000004817 -0.000004391 7 6 -0.000013693 0.000010357 0.000012881 8 1 0.000000951 -0.000004354 -0.000003248 9 6 0.000006607 0.000007049 0.000002863 10 1 -0.000002268 0.000001013 0.000000494 11 1 -0.000001447 -0.000000728 -0.000001878 12 6 -0.000003107 -0.000002189 -0.000003437 13 1 -0.000000061 -0.000001367 -0.000003397 14 1 -0.000000586 -0.000001118 -0.000000612 15 1 -0.000001762 0.000003705 -0.000002940 16 8 0.000012065 0.000003596 -0.000019703 17 8 -0.000002417 -0.000005099 0.000026638 18 1 -0.000000967 -0.000001143 -0.000000623 19 8 -0.000003731 -0.000007984 -0.000009828 20 8 0.000001789 0.000013851 -0.000005540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026638 RMS 0.000006712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027260 RMS 0.000005197 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 --- 0.00167 0.00181 0.00255 0.00513 0.00821 Eigenvalues --- 0.02213 0.03388 0.03576 0.03790 0.03880 Eigenvalues --- 0.04302 0.04478 0.04571 0.04581 0.04671 Eigenvalues --- 0.05509 0.06290 0.06412 0.07059 0.07317 Eigenvalues --- 0.10672 0.12336 0.12350 0.13276 0.14117 Eigenvalues --- 0.14730 0.16069 0.16870 0.18098 0.19612 Eigenvalues --- 0.20438 0.21173 0.22463 0.24593 0.28757 Eigenvalues --- 0.29583 0.29721 0.31530 0.32525 0.33222 Eigenvalues --- 0.33620 0.33887 0.34218 0.34308 0.34472 Eigenvalues --- 0.34523 0.34854 0.34915 0.35080 0.36180 Eigenvalues --- 0.42798 0.46557 0.50553 0.55074 Angle between quadratic step and forces= 71.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011864 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R2 2.05781 0.00000 0.00000 0.00001 0.00001 2.05782 R3 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.87428 -0.00001 0.00000 -0.00001 -0.00001 2.87427 R5 2.06597 0.00001 0.00000 0.00002 0.00002 2.06599 R6 2.89684 -0.00002 0.00000 -0.00008 -0.00008 2.89676 R7 2.67583 -0.00001 0.00000 -0.00001 -0.00001 2.67582 R8 2.06066 0.00000 0.00000 -0.00001 -0.00001 2.06065 R9 2.86851 0.00000 0.00000 0.00000 0.00000 2.86851 R10 2.74900 0.00000 0.00000 0.00003 0.00003 2.74904 R11 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R12 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R13 2.87920 -0.00001 0.00000 -0.00002 -0.00002 2.87918 R14 2.05736 0.00000 0.00000 0.00001 0.00001 2.05736 R15 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R16 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R17 2.69099 0.00003 0.00000 0.00009 0.00009 2.69107 R18 1.82989 0.00000 0.00000 -0.00001 -0.00001 1.82988 R19 2.45653 -0.00001 0.00000 -0.00002 -0.00002 2.45651 A1 1.90176 0.00000 0.00000 0.00001 0.00001 1.90177 A2 1.88953 0.00000 0.00000 0.00001 0.00001 1.88954 A3 1.94257 0.00000 0.00000 -0.00001 -0.00001 1.94257 A4 1.89164 0.00000 0.00000 0.00002 0.00002 1.89166 A5 1.93719 0.00000 0.00000 -0.00001 -0.00001 1.93718 A6 1.89986 0.00000 0.00000 -0.00002 -0.00002 1.89984 A7 1.92295 0.00000 0.00000 -0.00001 -0.00001 1.92295 A8 1.96143 0.00000 0.00000 0.00003 0.00003 1.96145 A9 1.95241 0.00000 0.00000 -0.00003 -0.00003 1.95238 A10 1.89362 0.00000 0.00000 0.00001 0.00001 1.89363 A11 1.77343 0.00000 0.00000 0.00004 0.00004 1.77346 A12 1.95014 -0.00001 0.00000 -0.00003 -0.00003 1.95011 A13 1.91981 0.00000 0.00000 0.00004 0.00004 1.91986 A14 1.99053 0.00000 0.00000 0.00002 0.00002 1.99055 A15 1.90083 -0.00001 0.00000 -0.00009 -0.00009 1.90074 A16 1.93884 0.00000 0.00000 0.00004 0.00004 1.93887 A17 1.85618 0.00000 0.00000 -0.00001 -0.00001 1.85617 A18 1.85121 0.00001 0.00000 -0.00001 -0.00001 1.85120 A19 1.88271 0.00000 0.00000 0.00002 0.00002 1.88273 A20 1.89877 0.00000 0.00000 -0.00003 -0.00003 1.89873 A21 1.97553 0.00000 0.00000 -0.00003 -0.00003 1.97550 A22 1.86334 0.00000 0.00000 0.00002 0.00002 1.86335 A23 1.91211 0.00000 0.00000 0.00003 0.00003 1.91214 A24 1.92753 0.00000 0.00000 0.00000 0.00000 1.92752 A25 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A26 1.93518 0.00000 0.00000 -0.00001 -0.00001 1.93518 A27 1.92957 0.00000 0.00000 -0.00002 -0.00002 1.92955 A28 1.88472 0.00000 0.00000 0.00000 0.00000 1.88472 A29 1.88545 0.00000 0.00000 0.00002 0.00002 1.88547 A30 1.88317 0.00000 0.00000 0.00001 0.00001 1.88318 A31 1.90752 -0.00001 0.00000 -0.00003 -0.00003 1.90749 A32 1.74991 0.00000 0.00000 -0.00004 -0.00004 1.74988 A33 1.97497 -0.00002 0.00000 -0.00005 -0.00005 1.97491 D1 -0.92354 0.00000 0.00000 -0.00020 -0.00020 -0.92375 D2 1.19042 0.00000 0.00000 -0.00018 -0.00018 1.19024 D3 -2.88250 0.00000 0.00000 -0.00023 -0.00023 -2.88273 D4 -3.04494 0.00000 0.00000 -0.00020 -0.00020 -3.04514 D5 -0.93098 0.00000 0.00000 -0.00017 -0.00017 -0.93115 D6 1.27929 0.00000 0.00000 -0.00022 -0.00022 1.27907 D7 1.15768 0.00000 0.00000 -0.00020 -0.00020 1.15748 D8 -3.01154 0.00000 0.00000 -0.00018 -0.00018 -3.01172 D9 -0.80127 0.00000 0.00000 -0.00023 -0.00023 -0.80150 D10 1.05087 0.00000 0.00000 0.00015 0.00015 1.05102 D11 -1.14069 0.00000 0.00000 0.00005 0.00005 -1.14064 D12 3.07876 0.00000 0.00000 0.00010 0.00010 3.07887 D13 -3.10162 0.00000 0.00000 0.00016 0.00016 -3.10146 D14 0.99000 0.00000 0.00000 0.00006 0.00006 0.99007 D15 -1.07373 0.00000 0.00000 0.00012 0.00012 -1.07361 D16 -1.16061 0.00000 0.00000 0.00020 0.00020 -1.16042 D17 2.93101 0.00000 0.00000 0.00010 0.00010 2.93110 D18 0.86728 0.00000 0.00000 0.00015 0.00015 0.86743 D19 -1.12035 0.00000 0.00000 0.00006 0.00006 -1.12029 D20 3.11194 0.00000 0.00000 0.00006 0.00006 3.11200 D21 1.09603 0.00000 0.00000 0.00004 0.00004 1.09607 D22 0.98427 0.00000 0.00000 -0.00004 -0.00004 0.98423 D23 -1.03078 0.00000 0.00000 -0.00005 -0.00005 -1.03083 D24 3.10277 0.00001 0.00000 0.00000 0.00000 3.10277 D25 -1.19722 0.00000 0.00000 -0.00014 -0.00014 -1.19736 D26 3.07092 0.00000 0.00000 -0.00015 -0.00015 3.07076 D27 0.92128 0.00000 0.00000 -0.00010 -0.00010 0.92118 D28 3.07615 -0.00001 0.00000 -0.00014 -0.00014 3.07601 D29 1.06110 -0.00001 0.00000 -0.00015 -0.00015 1.06095 D30 -1.08854 0.00000 0.00000 -0.00010 -0.00010 -1.08864 D31 -1.47861 0.00000 0.00000 0.00005 0.00005 -1.47856 D32 0.58968 0.00000 0.00000 0.00004 0.00004 0.58972 D33 2.65509 0.00000 0.00000 0.00007 0.00007 2.65516 D34 1.06650 0.00000 0.00000 -0.00003 -0.00003 1.06646 D35 -1.03260 0.00000 0.00000 -0.00003 -0.00003 -1.03263 D36 -3.12044 0.00000 0.00000 -0.00003 -0.00003 -3.12046 D37 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11483 D38 1.06927 0.00000 0.00000 0.00000 0.00000 1.06926 D39 -1.01857 0.00000 0.00000 0.00000 0.00000 -1.01857 D40 -1.06718 0.00000 0.00000 0.00004 0.00004 -1.06714 D41 3.11691 0.00000 0.00000 0.00004 0.00004 3.11694 D42 1.02907 0.00000 0.00000 0.00004 0.00004 1.02911 D43 -1.68206 0.00000 0.00000 -0.00022 -0.00022 -1.68228 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-6.936861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.521 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5329 -DE/DX = 0.0 ! ! R7 R(5,16) 1.416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.518 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4547 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0896 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5236 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2999 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9629 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.262 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3013 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.383 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9931 -DE/DX = 0.0 ! ! A6 A(4,2,5) 108.8538 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1771 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.3814 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8651 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4967 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6098 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.7348 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.9972 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.0488 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.9094 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0871 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.3514 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0664 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.8715 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.7912 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1894 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7613 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5557 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4391 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3635 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8778 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5562 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9863 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0283 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8974 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.293 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.2627 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.1572 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -52.9152 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.206 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -165.1552 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -174.4622 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.341 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 73.2978 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 66.3304 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.5484 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -45.9096 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.2105 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.3569 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 176.4001 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.7098 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.7229 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -61.5202 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.4983 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 167.9343 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 49.6913 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.1912 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.3011 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.7977 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 56.3942 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -59.0593 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 177.7756 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -68.5959 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 175.9506 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 52.7855 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 176.2501 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 60.7966 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -62.3685 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -84.7179 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 33.7864 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 152.1256 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.1057 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.1638 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.788 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.4661 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.2644 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.3598 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.1449 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.5855 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.9614 -DE/DX = 0.0 ! ! 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