Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224540/Gau-21138.inp" -scrdir="/scratch/7224540/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21150. 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=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r009.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 -1.5533 2.6806 0.05964 6 -1.9872 1.71872 0.35659 1 -2.05478 1.69221 1.4509 1 -2.99671 1.66322 -0.06183 6 -1.12923 0.56686 -0.16162 1 -1.05292 0.61667 -1.2565 6 0.27643 0.56227 0.45192 1 0.20835 0.40167 1.5359 1 0.69071 1.56426 0.29297 6 1.25099 -0.44339 -0.1717 1 1.15908 -0.43483 -1.26316 6 1.20172 -1.85872 0.37985 1 0.2159 -2.28949 0.18786 1 1.37379 -1.85859 1.46233 1 1.96471 -2.48466 -0.0946 8 -1.69759 -0.71439 0.17238 8 -2.88723 -0.89743 -0.65166 1 -3.56475 -1.00841 0.03943 8 2.63693 0.01462 0.10044 8 2.9396 1.12007 -0.55656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0967 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5269 estimate D2E/DX2 ! ! R5 R(5,6) 1.0987 estimate D2E/DX2 ! ! R6 R(5,7) 1.5337 estimate D2E/DX2 ! ! R7 R(5,16) 1.4409 estimate D2E/DX2 ! ! R8 R(7,8) 1.0979 estimate D2E/DX2 ! ! R9 R(7,9) 1.0958 estimate D2E/DX2 ! ! R10 R(7,10) 1.533 estimate D2E/DX2 ! ! R11 R(10,11) 1.0954 estimate D2E/DX2 ! ! R12 R(10,12) 1.5198 estimate D2E/DX2 ! ! R13 R(10,19) 1.4848 estimate D2E/DX2 ! ! R14 R(12,13) 1.0928 estimate D2E/DX2 ! ! R15 R(12,14) 1.0961 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4587 estimate D2E/DX2 ! ! R18 R(17,18) 0.9742 estimate D2E/DX2 ! ! R19 R(19,20) 1.3211 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4151 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8244 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3402 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8737 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7957 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5094 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0624 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.4247 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.7453 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5806 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.3803 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.4339 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.7889 estimate D2E/DX2 ! ! A14 A(5,7,9) 106.602 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.9527 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.4815 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.1877 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.4871 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.2971 estimate D2E/DX2 ! ! A20 A(7,10,12) 116.2752 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.45 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.4801 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.9837 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.5366 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.4245 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.6839 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6404 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.3712 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.0938 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.5778 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5975 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.4131 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.384 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.7832 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.6746 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.9951 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.8608 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.403 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.9273 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.3749 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.1673 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.837 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 63.4543 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -52.676 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -171.6607 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -173.8163 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 70.0535 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -48.9312 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -58.5319 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -174.6621 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 66.3532 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 71.299 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.4874 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.2771 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 43.0037 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -85.1667 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 157.4594 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 167.6799 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 39.5095 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -77.8644 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -75.4861 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 156.3435 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 38.9696 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.487 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.877 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.2824 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -65.103 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 175.533 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 55.1276 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -177.9994 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 62.6366 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.7689 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -68.4979 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 49.3968 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 166.8486 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -121.1854 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 -1.553301 2.680600 0.059643 2 6 0 -1.987198 1.718716 0.356593 3 1 0 -2.054785 1.692205 1.450902 4 1 0 -2.996708 1.663215 -0.061834 5 6 0 -1.129232 0.566858 -0.161621 6 1 0 -1.052923 0.616672 -1.256497 7 6 0 0.276428 0.562270 0.451920 8 1 0 0.208345 0.401666 1.535904 9 1 0 0.690710 1.564257 0.292972 10 6 0 1.250985 -0.443393 -0.171702 11 1 0 1.159075 -0.434834 -1.263160 12 6 0 1.201723 -1.858724 0.379853 13 1 0 0.215900 -2.289493 0.187860 14 1 0 1.373794 -1.858593 1.462325 15 1 0 1.964712 -2.484661 -0.094600 16 8 0 -1.697594 -0.714388 0.172376 17 8 0 -2.887229 -0.897429 -0.651661 18 1 0 -3.564753 -1.008413 0.039434 19 8 0 2.636933 0.014620 0.100443 20 8 0 2.939601 1.120074 -0.556558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096206 0.000000 3 H 1.778767 1.096715 0.000000 4 H 1.770100 1.094199 1.782254 0.000000 5 C 2.167187 1.526902 2.173312 2.167815 0.000000 6 H 2.498480 2.165509 3.080667 2.510134 1.098662 7 C 2.826502 2.543709 2.776558 3.491338 1.533732 8 H 3.236709 2.818830 2.606621 3.796925 2.167485 9 H 2.517191 2.683113 2.982434 3.705770 2.124535 10 C 4.204387 3.929331 4.256963 4.742654 2.585757 11 H 4.337363 4.142513 4.713738 4.807861 2.730041 12 C 5.319601 4.792477 4.935695 5.497815 3.407344 13 H 5.277152 4.576882 4.754493 5.099715 3.176517 14 H 5.580293 5.031506 4.935935 5.816140 3.845147 15 H 6.251410 5.787015 5.999262 6.466965 4.346119 16 O 3.399922 2.457194 2.748437 2.719476 1.440896 17 O 3.884277 2.944630 3.438014 2.629977 2.339835 18 H 4.201805 3.166465 3.400821 2.733226 2.907519 19 O 4.966606 4.934789 5.162388 5.872147 3.815448 20 O 4.795948 5.046342 5.413051 5.981598 4.125218 6 7 8 9 10 6 H 0.000000 7 C 2.165369 0.000000 8 H 3.071568 1.097930 0.000000 9 H 2.517743 1.095843 1.768947 0.000000 10 C 2.758353 1.532979 2.171898 2.135530 0.000000 11 H 2.449213 2.171355 3.072195 2.576291 1.095354 12 C 3.726749 2.592793 2.726283 3.462005 1.519803 13 H 3.484519 2.864602 3.009920 3.884312 2.146805 14 H 4.405438 2.843538 2.544102 3.681018 2.165160 15 H 4.480446 3.526014 3.751567 4.262280 2.163822 16 O 2.056453 2.367438 2.595648 3.303144 2.980930 17 O 2.454182 3.654769 4.006952 4.444533 4.190623 18 H 3.260311 4.170355 4.296977 4.979144 4.853366 19 O 3.977284 2.448559 2.847524 2.495241 1.484820 20 O 4.084553 2.901838 3.514864 2.444690 2.333231 11 12 13 14 15 11 H 0.000000 12 C 2.174574 0.000000 13 H 2.536690 1.092827 0.000000 14 H 3.082444 1.096063 1.775008 0.000000 15 H 2.493266 1.095014 1.782195 1.779090 0.000000 16 O 3.209279 3.123874 2.478438 3.522300 4.076472 17 O 4.118313 4.325233 3.503148 4.852740 5.135266 18 H 4.933588 4.853680 3.994563 5.209287 5.724706 19 O 2.060458 2.376408 3.343349 2.638024 2.595444 20 O 2.467245 3.573559 4.426946 3.924296 3.762702 16 17 18 19 20 16 O 0.000000 17 O 1.458689 0.000000 18 H 1.894837 0.974150 0.000000 19 O 4.395993 5.649235 6.285796 0.000000 20 O 5.039858 6.166953 6.869664 1.321093 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.553301 -2.680600 0.059643 2 6 0 1.987198 -1.718716 0.356593 3 1 0 2.054785 -1.692205 1.450902 4 1 0 2.996708 -1.663215 -0.061834 5 6 0 1.129232 -0.566858 -0.161621 6 1 0 1.052923 -0.616672 -1.256497 7 6 0 -0.276428 -0.562270 0.451920 8 1 0 -0.208345 -0.401666 1.535904 9 1 0 -0.690710 -1.564257 0.292972 10 6 0 -1.250985 0.443393 -0.171702 11 1 0 -1.159075 0.434834 -1.263160 12 6 0 -1.201723 1.858724 0.379853 13 1 0 -0.215900 2.289493 0.187860 14 1 0 -1.373794 1.858593 1.462325 15 1 0 -1.964712 2.484661 -0.094600 16 8 0 1.697594 0.714388 0.172376 17 8 0 2.887229 0.897429 -0.651661 18 1 0 3.564753 1.008413 0.039434 19 8 0 -2.636933 -0.014620 0.100443 20 8 0 -2.939601 -1.120074 -0.556558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6857145 0.8491814 0.6962188 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 487.1916884720 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 = 487.1801214663 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.70D-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) = -497.863577904 A.U. after 20 cycles NFock= 20 Conv=0.23D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36881 -19.32316 -19.32268 -19.32072 -10.36186 Alpha occ. eigenvalues -- -10.35919 -10.30600 -10.28913 -10.28780 -1.28959 Alpha occ. eigenvalues -- -1.22898 -1.03133 -0.98692 -0.88956 -0.84913 Alpha occ. eigenvalues -- -0.80214 -0.71441 -0.69045 -0.63746 -0.61611 Alpha occ. eigenvalues -- -0.59718 -0.57901 -0.56673 -0.54877 -0.53569 Alpha occ. eigenvalues -- -0.51847 -0.49455 -0.48617 -0.47645 -0.46933 Alpha occ. eigenvalues -- -0.44960 -0.44182 -0.43772 -0.41023 -0.36891 Alpha occ. eigenvalues -- -0.36648 -0.35964 Alpha virt. eigenvalues -- 0.02673 0.03705 0.03762 0.03990 0.05307 Alpha virt. eigenvalues -- 0.05560 0.05838 0.06328 0.07453 0.07804 Alpha virt. eigenvalues -- 0.07888 0.08322 0.10318 0.10791 0.11251 Alpha virt. eigenvalues -- 0.11432 0.11786 0.12352 0.12897 0.13169 Alpha virt. eigenvalues -- 0.13681 0.13958 0.14440 0.14549 0.14885 Alpha virt. eigenvalues -- 0.15456 0.15739 0.16247 0.16894 0.16996 Alpha virt. eigenvalues -- 0.17766 0.18680 0.19143 0.19634 0.19947 Alpha virt. eigenvalues -- 0.20950 0.21709 0.22089 0.22841 0.23012 Alpha virt. eigenvalues -- 0.23390 0.23808 0.24208 0.25054 0.25439 Alpha virt. eigenvalues -- 0.25924 0.26203 0.26342 0.26819 0.28009 Alpha virt. eigenvalues -- 0.28247 0.28742 0.29001 0.29765 0.29893 Alpha virt. eigenvalues -- 0.30575 0.30991 0.31854 0.32358 0.32732 Alpha virt. eigenvalues -- 0.33636 0.34004 0.34292 0.34802 0.34957 Alpha virt. eigenvalues -- 0.35526 0.36618 0.36779 0.37651 0.38149 Alpha virt. eigenvalues -- 0.38560 0.39045 0.39333 0.39728 0.40146 Alpha virt. eigenvalues -- 0.40531 0.41008 0.41524 0.41902 0.42524 Alpha virt. eigenvalues -- 0.42792 0.43053 0.43584 0.43749 0.44609 Alpha virt. eigenvalues -- 0.44729 0.45187 0.45506 0.46578 0.46933 Alpha virt. eigenvalues -- 0.47225 0.47776 0.48274 0.48835 0.49686 Alpha virt. eigenvalues -- 0.50041 0.51259 0.51355 0.51852 0.52435 Alpha virt. eigenvalues -- 0.53099 0.53808 0.54054 0.54462 0.55290 Alpha virt. eigenvalues -- 0.56424 0.56647 0.57228 0.58022 0.58433 Alpha virt. eigenvalues -- 0.58954 0.60052 0.60462 0.60812 0.61245 Alpha virt. eigenvalues -- 0.61739 0.62707 0.63678 0.63909 0.64215 Alpha virt. eigenvalues -- 0.65736 0.66583 0.67074 0.68487 0.69358 Alpha virt. eigenvalues -- 0.70054 0.70833 0.71367 0.72161 0.72868 Alpha virt. eigenvalues -- 0.73727 0.74293 0.74476 0.75445 0.75976 Alpha virt. eigenvalues -- 0.76795 0.77209 0.78216 0.78729 0.79614 Alpha virt. eigenvalues -- 0.80231 0.80712 0.80902 0.81470 0.81995 Alpha virt. eigenvalues -- 0.82423 0.83945 0.84119 0.84479 0.85591 Alpha virt. eigenvalues -- 0.86080 0.86678 0.87007 0.87984 0.88336 Alpha virt. eigenvalues -- 0.89196 0.89842 0.90350 0.90740 0.91300 Alpha virt. eigenvalues -- 0.91648 0.92497 0.93360 0.94137 0.94434 Alpha virt. eigenvalues -- 0.95197 0.95872 0.96215 0.96894 0.97574 Alpha virt. eigenvalues -- 0.98277 0.98741 0.99313 0.99894 1.00287 Alpha virt. eigenvalues -- 1.00871 1.01717 1.02663 1.02877 1.03231 Alpha virt. eigenvalues -- 1.03967 1.04542 1.04914 1.05405 1.06701 Alpha virt. eigenvalues -- 1.06912 1.07749 1.08441 1.09352 1.09580 Alpha virt. eigenvalues -- 1.10202 1.11147 1.12202 1.12564 1.14173 Alpha virt. eigenvalues -- 1.14875 1.15122 1.15953 1.16448 1.17330 Alpha virt. eigenvalues -- 1.18409 1.18769 1.19318 1.20028 1.21470 Alpha virt. eigenvalues -- 1.21794 1.22721 1.22945 1.24159 1.24957 Alpha virt. eigenvalues -- 1.26712 1.27178 1.27351 1.28688 1.29613 Alpha virt. eigenvalues -- 1.30287 1.31391 1.31833 1.32342 1.33231 Alpha virt. eigenvalues -- 1.34116 1.34843 1.36295 1.37159 1.37900 Alpha virt. eigenvalues -- 1.38060 1.38849 1.39645 1.40609 1.41103 Alpha virt. eigenvalues -- 1.42041 1.42664 1.44198 1.44774 1.45304 Alpha virt. eigenvalues -- 1.46681 1.47514 1.48243 1.48691 1.49257 Alpha virt. eigenvalues -- 1.49822 1.51139 1.51824 1.52310 1.53365 Alpha virt. eigenvalues -- 1.54110 1.54709 1.55561 1.56001 1.57379 Alpha virt. eigenvalues -- 1.57593 1.59072 1.59241 1.59793 1.60094 Alpha virt. eigenvalues -- 1.60612 1.60962 1.61793 1.62224 1.63124 Alpha virt. eigenvalues -- 1.64354 1.65196 1.66108 1.66606 1.67318 Alpha virt. eigenvalues -- 1.68143 1.69648 1.69850 1.71077 1.71291 Alpha virt. eigenvalues -- 1.71598 1.72521 1.73277 1.73548 1.75045 Alpha virt. eigenvalues -- 1.75899 1.77221 1.77952 1.78566 1.79498 Alpha virt. eigenvalues -- 1.81040 1.81307 1.82546 1.83219 1.83593 Alpha virt. eigenvalues -- 1.85545 1.85698 1.86563 1.87460 1.88135 Alpha virt. eigenvalues -- 1.90375 1.90643 1.91637 1.92386 1.92947 Alpha virt. eigenvalues -- 1.94302 1.95773 1.96700 1.98921 1.99554 Alpha virt. eigenvalues -- 1.99915 2.00997 2.01573 2.02647 2.04879 Alpha virt. eigenvalues -- 2.05901 2.06548 2.07734 2.08463 2.08950 Alpha virt. eigenvalues -- 2.10125 2.10509 2.11852 2.12610 2.13452 Alpha virt. eigenvalues -- 2.13781 2.15531 2.16203 2.16533 2.17295 Alpha virt. eigenvalues -- 2.18579 2.19972 2.20937 2.22656 2.23172 Alpha virt. eigenvalues -- 2.24334 2.24846 2.26839 2.27643 2.28373 Alpha virt. eigenvalues -- 2.29096 2.29791 2.33084 2.33272 2.34569 Alpha virt. eigenvalues -- 2.35418 2.36849 2.38207 2.39398 2.39908 Alpha virt. eigenvalues -- 2.40896 2.44019 2.44804 2.45665 2.46569 Alpha virt. eigenvalues -- 2.49191 2.49615 2.50226 2.51971 2.53241 Alpha virt. eigenvalues -- 2.55352 2.57259 2.59690 2.60459 2.61745 Alpha virt. eigenvalues -- 2.62942 2.66140 2.67338 2.69252 2.71441 Alpha virt. eigenvalues -- 2.72405 2.73100 2.75718 2.77040 2.77455 Alpha virt. eigenvalues -- 2.80989 2.83500 2.85273 2.85532 2.86953 Alpha virt. eigenvalues -- 2.87305 2.90694 2.92668 2.95061 2.97951 Alpha virt. eigenvalues -- 2.98681 2.99003 3.00698 3.02643 3.07323 Alpha virt. eigenvalues -- 3.11654 3.12932 3.14130 3.15267 3.19854 Alpha virt. eigenvalues -- 3.20858 3.23078 3.24802 3.25038 3.27326 Alpha virt. eigenvalues -- 3.28439 3.28755 3.30081 3.31918 3.32820 Alpha virt. eigenvalues -- 3.34635 3.36161 3.37155 3.38794 3.41049 Alpha virt. eigenvalues -- 3.43598 3.44336 3.45050 3.46714 3.47861 Alpha virt. eigenvalues -- 3.48589 3.50114 3.50635 3.51739 3.53604 Alpha virt. eigenvalues -- 3.55116 3.56186 3.56818 3.58527 3.59119 Alpha virt. eigenvalues -- 3.60437 3.61931 3.62369 3.63778 3.65016 Alpha virt. eigenvalues -- 3.66827 3.68310 3.69660 3.70571 3.71557 Alpha virt. eigenvalues -- 3.73123 3.73805 3.74888 3.76709 3.77031 Alpha virt. eigenvalues -- 3.79980 3.81413 3.81929 3.84798 3.85868 Alpha virt. eigenvalues -- 3.86414 3.87822 3.90668 3.91440 3.93478 Alpha virt. eigenvalues -- 3.94598 3.96642 3.96807 3.98631 3.99340 Alpha virt. eigenvalues -- 4.00057 4.00881 4.03125 4.03607 4.05797 Alpha virt. eigenvalues -- 4.06598 4.07498 4.08490 4.09057 4.10486 Alpha virt. eigenvalues -- 4.11076 4.13133 4.13547 4.14702 4.15747 Alpha virt. eigenvalues -- 4.16581 4.20356 4.21529 4.22682 4.24963 Alpha virt. eigenvalues -- 4.25722 4.27752 4.28211 4.30295 4.32249 Alpha virt. eigenvalues -- 4.34161 4.35977 4.36255 4.38829 4.39510 Alpha virt. eigenvalues -- 4.41869 4.42466 4.43511 4.46387 4.48270 Alpha virt. eigenvalues -- 4.49071 4.50267 4.52679 4.53074 4.54874 Alpha virt. eigenvalues -- 4.57272 4.58817 4.59466 4.61136 4.62790 Alpha virt. eigenvalues -- 4.63633 4.63817 4.67610 4.68244 4.68570 Alpha virt. eigenvalues -- 4.70339 4.71118 4.72399 4.74200 4.75742 Alpha virt. eigenvalues -- 4.78465 4.80498 4.82324 4.83221 4.84071 Alpha virt. eigenvalues -- 4.86116 4.89459 4.91739 4.91932 4.93764 Alpha virt. eigenvalues -- 4.96812 4.97696 4.99150 5.00451 5.01601 Alpha virt. eigenvalues -- 5.04453 5.05589 5.07143 5.07834 5.10476 Alpha virt. eigenvalues -- 5.12140 5.12616 5.14133 5.14934 5.17120 Alpha virt. eigenvalues -- 5.18085 5.18619 5.21209 5.22951 5.25201 Alpha virt. eigenvalues -- 5.25997 5.27307 5.28358 5.31212 5.33008 Alpha virt. eigenvalues -- 5.35177 5.37041 5.40632 5.41757 5.44009 Alpha virt. eigenvalues -- 5.46453 5.50001 5.51339 5.53338 5.57914 Alpha virt. eigenvalues -- 5.58829 5.61072 5.62547 5.63786 5.64868 Alpha virt. eigenvalues -- 5.75071 5.78411 5.80382 5.83549 5.85829 Alpha virt. eigenvalues -- 5.87846 5.91214 5.92714 5.92820 5.94773 Alpha virt. eigenvalues -- 5.96542 5.97085 5.98797 6.03615 6.08782 Alpha virt. eigenvalues -- 6.15695 6.20439 6.21525 6.24152 6.28538 Alpha virt. eigenvalues -- 6.30519 6.31854 6.32985 6.39940 6.43037 Alpha virt. eigenvalues -- 6.43818 6.48012 6.48620 6.50542 6.53778 Alpha virt. eigenvalues -- 6.55925 6.57610 6.57961 6.59870 6.63620 Alpha virt. eigenvalues -- 6.65519 6.66571 6.68876 6.69939 6.75879 Alpha virt. eigenvalues -- 6.76647 6.78270 6.80310 6.82931 6.86955 Alpha virt. eigenvalues -- 6.88112 6.92554 6.93856 6.96921 6.98781 Alpha virt. eigenvalues -- 7.00246 7.05269 7.09806 7.11710 7.15535 Alpha virt. eigenvalues -- 7.16122 7.20568 7.24511 7.26467 7.32677 Alpha virt. eigenvalues -- 7.33200 7.44251 7.44720 7.52024 7.69362 Alpha virt. eigenvalues -- 7.77449 7.84716 7.92782 8.11366 8.29759 Alpha virt. eigenvalues -- 8.31445 13.25959 14.58647 14.81080 15.50279 Alpha virt. eigenvalues -- 17.16116 17.41211 17.69479 18.03527 18.62047 Beta occ. eigenvalues -- -19.35998 -19.32316 -19.32072 -19.30578 -10.36221 Beta occ. eigenvalues -- -10.35919 -10.30577 -10.28912 -10.28778 -1.26081 Beta occ. eigenvalues -- -1.22898 -1.03112 -0.96045 -0.88255 -0.83899 Beta occ. eigenvalues -- -0.80135 -0.71055 -0.68783 -0.63680 -0.60218 Beta occ. eigenvalues -- -0.58515 -0.56320 -0.55940 -0.54674 -0.51568 Beta occ. eigenvalues -- -0.50138 -0.48903 -0.48183 -0.47287 -0.46870 Beta occ. eigenvalues -- -0.44779 -0.43695 -0.42295 -0.41015 -0.36107 Beta occ. eigenvalues -- -0.34866 Beta virt. eigenvalues -- -0.03405 0.02673 0.03732 0.03762 0.04023 Beta virt. eigenvalues -- 0.05341 0.05581 0.05877 0.06365 0.07466 Beta virt. eigenvalues -- 0.07839 0.07999 0.08360 0.10348 0.10822 Beta virt. eigenvalues -- 0.11269 0.11422 0.11825 0.12415 0.13002 Beta virt. eigenvalues -- 0.13200 0.13724 0.14013 0.14555 0.14723 Beta virt. eigenvalues -- 0.14955 0.15577 0.15749 0.16321 0.16928 Beta virt. eigenvalues -- 0.17008 0.17776 0.18728 0.19198 0.19652 Beta virt. eigenvalues -- 0.20120 0.21081 0.22147 0.22448 0.22919 Beta virt. eigenvalues -- 0.23031 0.23541 0.24158 0.24288 0.25100 Beta virt. eigenvalues -- 0.25570 0.26088 0.26229 0.26395 0.27009 Beta virt. eigenvalues -- 0.28103 0.28260 0.28763 0.29128 0.29800 Beta virt. eigenvalues -- 0.30164 0.30627 0.31023 0.31860 0.32376 Beta virt. eigenvalues -- 0.32750 0.33673 0.34023 0.34352 0.34853 Beta virt. eigenvalues -- 0.34971 0.35560 0.36626 0.36795 0.37662 Beta virt. eigenvalues -- 0.38213 0.38570 0.39066 0.39339 0.39757 Beta virt. eigenvalues -- 0.40169 0.40561 0.41045 0.41550 0.41940 Beta virt. eigenvalues -- 0.42557 0.42811 0.43088 0.43603 0.43751 Beta virt. eigenvalues -- 0.44633 0.44775 0.45205 0.45521 0.46581 Beta virt. eigenvalues -- 0.46947 0.47298 0.47805 0.48293 0.48885 Beta virt. eigenvalues -- 0.49697 0.50050 0.51257 0.51361 0.51883 Beta virt. eigenvalues -- 0.52474 0.53116 0.53837 0.54130 0.54550 Beta virt. eigenvalues -- 0.55306 0.56454 0.56663 0.57240 0.58053 Beta virt. eigenvalues -- 0.58458 0.58983 0.60104 0.60530 0.60924 Beta virt. eigenvalues -- 0.61258 0.61751 0.62733 0.63727 0.64002 Beta virt. eigenvalues -- 0.64296 0.65827 0.66661 0.67144 0.68543 Beta virt. eigenvalues -- 0.69401 0.70097 0.70887 0.71396 0.72225 Beta virt. eigenvalues -- 0.72930 0.73774 0.74378 0.74579 0.75461 Beta virt. eigenvalues -- 0.76044 0.76903 0.77435 0.78434 0.78835 Beta virt. eigenvalues -- 0.79680 0.80321 0.80743 0.80958 0.81529 Beta virt. eigenvalues -- 0.82154 0.82533 0.84089 0.84169 0.84515 Beta virt. eigenvalues -- 0.85705 0.86199 0.86722 0.87133 0.88180 Beta virt. eigenvalues -- 0.88404 0.89305 0.89926 0.90402 0.90806 Beta virt. eigenvalues -- 0.91337 0.91780 0.92528 0.93417 0.94165 Beta virt. eigenvalues -- 0.94453 0.95217 0.95933 0.96280 0.96989 Beta virt. eigenvalues -- 0.97638 0.98350 0.98766 0.99474 1.00022 Beta virt. eigenvalues -- 1.00347 1.00897 1.01832 1.02702 1.02920 Beta virt. eigenvalues -- 1.03295 1.04018 1.04615 1.05077 1.05495 Beta virt. eigenvalues -- 1.06747 1.07030 1.07812 1.08511 1.09436 Beta virt. eigenvalues -- 1.09640 1.10258 1.11193 1.12402 1.12644 Beta virt. eigenvalues -- 1.14204 1.15003 1.15138 1.15973 1.16563 Beta virt. eigenvalues -- 1.17367 1.18443 1.18799 1.19357 1.20091 Beta virt. eigenvalues -- 1.21483 1.21875 1.22719 1.22982 1.24207 Beta virt. eigenvalues -- 1.25001 1.26729 1.27188 1.27450 1.28751 Beta virt. eigenvalues -- 1.29663 1.30302 1.31425 1.31889 1.32393 Beta virt. eigenvalues -- 1.33284 1.34468 1.34900 1.36387 1.37241 Beta virt. eigenvalues -- 1.37961 1.38133 1.38945 1.39773 1.40709 Beta virt. eigenvalues -- 1.41185 1.42195 1.42748 1.44291 1.44811 Beta virt. eigenvalues -- 1.45362 1.46822 1.47593 1.48308 1.48774 Beta virt. eigenvalues -- 1.49356 1.49861 1.51219 1.51900 1.52332 Beta virt. eigenvalues -- 1.53455 1.54186 1.54749 1.55614 1.56031 Beta virt. eigenvalues -- 1.57433 1.57818 1.59111 1.59336 1.59822 Beta virt. eigenvalues -- 1.60124 1.60671 1.61007 1.61820 1.62247 Beta virt. eigenvalues -- 1.63142 1.64436 1.65229 1.66207 1.66636 Beta virt. eigenvalues -- 1.67371 1.68186 1.69726 1.69931 1.71117 Beta virt. eigenvalues -- 1.71396 1.71687 1.72608 1.73362 1.73593 Beta virt. eigenvalues -- 1.75102 1.75962 1.77259 1.78008 1.78604 Beta virt. eigenvalues -- 1.79580 1.81095 1.81356 1.82590 1.83301 Beta virt. eigenvalues -- 1.83636 1.85630 1.85807 1.86621 1.87514 Beta virt. eigenvalues -- 1.88232 1.90499 1.90726 1.91695 1.92479 Beta virt. eigenvalues -- 1.93066 1.94495 1.95931 1.96824 1.99012 Beta virt. eigenvalues -- 2.00030 2.00107 2.01366 2.01812 2.02735 Beta virt. eigenvalues -- 2.05039 2.06093 2.07149 2.08142 2.08661 Beta virt. eigenvalues -- 2.09117 2.10359 2.10661 2.12082 2.13314 Beta virt. eigenvalues -- 2.13564 2.14221 2.15960 2.16349 2.16815 Beta virt. eigenvalues -- 2.17578 2.18674 2.20392 2.21630 2.22909 Beta virt. eigenvalues -- 2.23705 2.24645 2.25460 2.27100 2.27917 Beta virt. eigenvalues -- 2.28668 2.29346 2.30117 2.33269 2.33575 Beta virt. eigenvalues -- 2.34935 2.35529 2.37166 2.38460 2.39532 Beta virt. eigenvalues -- 2.40090 2.41091 2.44326 2.44915 2.45903 Beta virt. eigenvalues -- 2.46676 2.49508 2.49798 2.50536 2.52247 Beta virt. eigenvalues -- 2.53425 2.55429 2.57486 2.59781 2.60697 Beta virt. eigenvalues -- 2.62372 2.63042 2.66327 2.67794 2.69464 Beta virt. eigenvalues -- 2.71606 2.72658 2.73299 2.75863 2.77212 Beta virt. eigenvalues -- 2.77583 2.81322 2.83754 2.85429 2.85811 Beta virt. eigenvalues -- 2.87106 2.87607 2.90941 2.92779 2.95098 Beta virt. eigenvalues -- 2.98192 2.98892 2.99251 3.00938 3.02946 Beta virt. eigenvalues -- 3.08018 3.11706 3.13007 3.14307 3.15375 Beta virt. eigenvalues -- 3.19959 3.20899 3.23593 3.24834 3.25215 Beta virt. eigenvalues -- 3.27992 3.28797 3.29255 3.30390 3.32103 Beta virt. eigenvalues -- 3.32973 3.34710 3.36452 3.37210 3.38933 Beta virt. eigenvalues -- 3.41197 3.43625 3.44420 3.45114 3.46755 Beta virt. eigenvalues -- 3.47922 3.48653 3.50291 3.50671 3.51837 Beta virt. eigenvalues -- 3.53669 3.55184 3.56248 3.56837 3.58609 Beta virt. eigenvalues -- 3.59160 3.60477 3.61961 3.62388 3.63840 Beta virt. eigenvalues -- 3.65045 3.66873 3.68347 3.69685 3.70611 Beta virt. eigenvalues -- 3.71638 3.73159 3.73838 3.74951 3.76736 Beta virt. eigenvalues -- 3.77096 3.80016 3.81478 3.81963 3.84857 Beta virt. eigenvalues -- 3.85888 3.86509 3.87853 3.90721 3.91507 Beta virt. eigenvalues -- 3.93622 3.94637 3.96786 3.96913 3.98650 Beta virt. eigenvalues -- 3.99430 4.00235 4.00935 4.03211 4.03671 Beta virt. eigenvalues -- 4.05836 4.06662 4.07519 4.08515 4.09084 Beta virt. eigenvalues -- 4.10537 4.11122 4.13321 4.13661 4.14832 Beta virt. eigenvalues -- 4.15802 4.16675 4.20660 4.21684 4.22794 Beta virt. eigenvalues -- 4.25008 4.25913 4.27950 4.28425 4.30699 Beta virt. eigenvalues -- 4.32481 4.34739 4.36091 4.36664 4.39266 Beta virt. eigenvalues -- 4.39698 4.41898 4.43230 4.43759 4.46613 Beta virt. eigenvalues -- 4.48314 4.49675 4.50347 4.52902 4.53234 Beta virt. eigenvalues -- 4.55825 4.57328 4.58906 4.59554 4.61288 Beta virt. eigenvalues -- 4.62825 4.63845 4.64056 4.67720 4.68508 Beta virt. eigenvalues -- 4.68777 4.70690 4.71244 4.73054 4.74401 Beta virt. eigenvalues -- 4.76266 4.78599 4.81101 4.82381 4.83408 Beta virt. eigenvalues -- 4.84285 4.86236 4.89487 4.91796 4.92008 Beta virt. eigenvalues -- 4.93849 4.96922 4.97791 4.99251 5.00484 Beta virt. eigenvalues -- 5.01654 5.04528 5.05669 5.07177 5.07881 Beta virt. eigenvalues -- 5.10521 5.12191 5.12678 5.14181 5.14977 Beta virt. eigenvalues -- 5.17152 5.18165 5.18672 5.21246 5.22991 Beta virt. eigenvalues -- 5.25242 5.26009 5.27363 5.28383 5.31261 Beta virt. eigenvalues -- 5.33031 5.35241 5.37108 5.40657 5.41798 Beta virt. eigenvalues -- 5.44038 5.46554 5.50076 5.51380 5.53397 Beta virt. eigenvalues -- 5.58022 5.58980 5.61119 5.62578 5.63879 Beta virt. eigenvalues -- 5.64989 5.75564 5.78605 5.80569 5.83720 Beta virt. eigenvalues -- 5.86013 5.88303 5.91357 5.92990 5.93035 Beta virt. eigenvalues -- 5.95432 5.97041 5.98188 5.99587 6.04439 Beta virt. eigenvalues -- 6.08901 6.15765 6.21963 6.24686 6.27089 Beta virt. eigenvalues -- 6.29548 6.30881 6.33003 6.34137 6.40176 Beta virt. eigenvalues -- 6.43206 6.44063 6.48097 6.50532 6.53422 Beta virt. eigenvalues -- 6.54192 6.56097 6.57761 6.58143 6.61761 Beta virt. eigenvalues -- 6.64948 6.66519 6.67267 6.69821 6.70421 Beta virt. eigenvalues -- 6.76458 6.80260 6.81665 6.83004 6.83387 Beta virt. eigenvalues -- 6.87282 6.89544 6.92743 6.96468 6.98530 Beta virt. eigenvalues -- 7.00132 7.01562 7.05294 7.09915 7.15289 Beta virt. eigenvalues -- 7.16258 7.17578 7.21514 7.24800 7.29070 Beta virt. eigenvalues -- 7.32934 7.34555 7.44606 7.47497 7.52044 Beta virt. eigenvalues -- 7.69376 7.78449 7.84755 7.93976 8.11375 Beta virt. eigenvalues -- 8.30743 8.31447 13.28893 14.58970 14.82175 Beta virt. eigenvalues -- 15.50288 17.16113 17.41202 17.69493 18.03526 Beta virt. eigenvalues -- 18.62058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.359555 0.410582 0.001267 0.003185 0.017323 -0.007508 2 C 0.410582 6.194212 0.403021 0.443313 -0.228234 -0.162560 3 H 0.001267 0.403021 0.421277 -0.014437 -0.029704 -0.021484 4 H 0.003185 0.443313 -0.014437 0.362544 -0.044372 -0.007650 5 C 0.017323 -0.228234 -0.029704 -0.044372 5.570057 0.444538 6 H -0.007508 -0.162560 -0.021484 -0.007650 0.444538 0.582179 7 C -0.019075 0.096708 -0.001971 0.002782 -0.265467 -0.106310 8 H -0.006631 -0.098261 -0.034132 -0.003550 -0.001463 0.046187 9 H -0.007677 0.027671 0.001767 0.003429 -0.041778 -0.018600 10 C 0.007305 -0.043831 0.000966 -0.000580 0.089736 0.044952 11 H 0.000474 0.005477 0.000363 0.000277 0.016948 -0.010265 12 C -0.000806 0.016101 0.000832 0.000390 -0.031816 -0.015516 13 H -0.000394 -0.001167 -0.000195 -0.000020 -0.008128 0.000752 14 H 0.000072 0.002834 0.000400 0.000308 0.005527 -0.000401 15 H 0.000060 0.000595 -0.000025 0.000027 -0.001495 -0.000644 16 O -0.004045 0.105147 0.026540 -0.001906 -0.092313 -0.066183 17 O -0.000149 -0.033051 0.003070 -0.010707 -0.039754 0.000555 18 H -0.000925 0.021005 0.000284 0.007115 -0.034375 0.000155 19 O -0.000617 -0.002258 -0.000275 -0.000272 -0.006016 -0.001460 20 O -0.000102 0.009619 0.000515 0.000472 -0.014281 -0.007089 7 8 9 10 11 12 1 H -0.019075 -0.006631 -0.007677 0.007305 0.000474 -0.000806 2 C 0.096708 -0.098261 0.027671 -0.043831 0.005477 0.016101 3 H -0.001971 -0.034132 0.001767 0.000966 0.000363 0.000832 4 H 0.002782 -0.003550 0.003429 -0.000580 0.000277 0.000390 5 C -0.265467 -0.001463 -0.041778 0.089736 0.016948 -0.031816 6 H -0.106310 0.046187 -0.018600 0.044952 -0.010265 -0.015516 7 C 6.132169 0.281020 0.468336 -0.250101 -0.003629 0.068882 8 H 0.281020 0.685407 -0.034301 -0.062700 0.011938 -0.056962 9 H 0.468336 -0.034301 0.443163 -0.093379 0.000719 0.014356 10 C -0.250101 -0.062700 -0.093379 5.977349 0.272301 -0.150456 11 H -0.003629 0.011938 0.000719 0.272301 0.521072 -0.078284 12 C 0.068882 -0.056962 0.014356 -0.150456 -0.078284 6.063292 13 H 0.013816 0.011955 0.002784 -0.001493 0.018578 0.286547 14 H -0.031764 -0.025167 -0.000105 -0.010664 -0.015848 0.405847 15 H -0.010090 -0.006354 -0.002715 -0.021490 -0.037634 0.457191 16 O 0.044686 -0.029556 0.001852 0.000352 0.007649 -0.005058 17 O -0.018305 -0.002790 -0.001719 0.012348 -0.003707 -0.002320 18 H 0.004838 -0.000280 0.000486 0.000173 -0.000220 0.002023 19 O 0.053629 0.006315 0.015520 -0.113319 -0.082418 0.042851 20 O 0.067912 -0.009452 -0.039722 -0.089226 0.036192 -0.007040 13 14 15 16 17 18 1 H -0.000394 0.000072 0.000060 -0.004045 -0.000149 -0.000925 2 C -0.001167 0.002834 0.000595 0.105147 -0.033051 0.021005 3 H -0.000195 0.000400 -0.000025 0.026540 0.003070 0.000284 4 H -0.000020 0.000308 0.000027 -0.001906 -0.010707 0.007115 5 C -0.008128 0.005527 -0.001495 -0.092313 -0.039754 -0.034375 6 H 0.000752 -0.000401 -0.000644 -0.066183 0.000555 0.000155 7 C 0.013816 -0.031764 -0.010090 0.044686 -0.018305 0.004838 8 H 0.011955 -0.025167 -0.006354 -0.029556 -0.002790 -0.000280 9 H 0.002784 -0.000105 -0.002715 0.001852 -0.001719 0.000486 10 C -0.001493 -0.010664 -0.021490 0.000352 0.012348 0.000173 11 H 0.018578 -0.015848 -0.037634 0.007649 -0.003707 -0.000220 12 C 0.286547 0.405847 0.457191 -0.005058 -0.002320 0.002023 13 H 0.349108 -0.024463 -0.033495 -0.000290 -0.003384 0.000625 14 H -0.024463 0.392614 0.029202 0.000934 -0.000319 0.000053 15 H -0.033495 0.029202 0.402248 -0.001453 0.000584 0.000125 16 O -0.000290 0.000934 -0.001453 8.607698 -0.183417 0.054257 17 O -0.003384 -0.000319 0.000584 -0.183417 8.453433 0.174819 18 H 0.000625 0.000053 0.000125 0.054257 0.174819 0.573617 19 O -0.004039 0.012389 0.033563 0.003500 -0.000450 -0.000012 20 O -0.001147 -0.002798 -0.003253 -0.000103 -0.000135 -0.000009 19 20 1 H -0.000617 -0.000102 2 C -0.002258 0.009619 3 H -0.000275 0.000515 4 H -0.000272 0.000472 5 C -0.006016 -0.014281 6 H -0.001460 -0.007089 7 C 0.053629 0.067912 8 H 0.006315 -0.009452 9 H 0.015520 -0.039722 10 C -0.113319 -0.089226 11 H -0.082418 0.036192 12 C 0.042851 -0.007040 13 H -0.004039 -0.001147 14 H 0.012389 -0.002798 15 H 0.033563 -0.003253 16 O 0.003500 -0.000103 17 O -0.000450 -0.000135 18 H -0.000012 -0.000009 19 O 8.555192 -0.242407 20 O -0.242407 8.672960 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000505 -0.000214 0.000042 -0.000245 0.000991 0.000082 2 C -0.000214 0.004163 0.002289 -0.000221 -0.001515 0.004587 3 H 0.000042 0.002289 0.001424 0.000189 0.000489 0.001101 4 H -0.000245 -0.000221 0.000189 -0.000462 -0.002381 -0.000493 5 C 0.000991 -0.001515 0.000489 -0.002381 -0.012998 -0.004423 6 H 0.000082 0.004587 0.001101 -0.000493 -0.004423 0.005511 7 C -0.001356 0.003590 -0.001086 0.003408 0.007546 0.002561 8 H -0.000377 -0.004006 -0.002139 0.000603 0.007032 -0.002126 9 H 0.000093 -0.005978 -0.001659 -0.000079 0.004408 -0.003168 10 C 0.000227 -0.001023 0.000238 -0.000739 -0.005364 -0.001775 11 H 0.000048 -0.000497 0.000071 -0.000160 0.000271 -0.000122 12 C 0.000180 0.000592 -0.000210 0.000150 0.000931 -0.000222 13 H -0.000072 -0.000497 -0.000076 0.000032 0.000775 -0.000306 14 H 0.000068 0.000367 0.000044 -0.000011 -0.000299 0.000020 15 H 0.000036 0.000280 -0.000005 0.000020 -0.000717 -0.000020 16 O -0.000144 -0.001743 -0.000813 0.000814 0.002986 -0.001624 17 O -0.000016 -0.000036 -0.000056 0.000027 0.000094 0.000005 18 H 0.000009 0.000053 0.000041 -0.000055 -0.000167 0.000042 19 O -0.000145 -0.001498 -0.000248 0.000025 0.002420 -0.000625 20 O 0.000108 0.001157 0.000168 0.000043 0.000550 0.000845 7 8 9 10 11 12 1 H -0.001356 -0.000377 0.000093 0.000227 0.000048 0.000180 2 C 0.003590 -0.004006 -0.005978 -0.001023 -0.000497 0.000592 3 H -0.001086 -0.002139 -0.001659 0.000238 0.000071 -0.000210 4 H 0.003408 0.000603 -0.000079 -0.000739 -0.000160 0.000150 5 C 0.007546 0.007032 0.004408 -0.005364 0.000271 0.000931 6 H 0.002561 -0.002126 -0.003168 -0.001775 -0.000122 -0.000222 7 C 0.035730 -0.013566 -0.021859 0.006002 -0.003366 -0.002095 8 H -0.013566 0.008209 0.007525 -0.000835 0.000632 -0.001688 9 H -0.021859 0.007525 0.013574 0.005073 0.001281 -0.000751 10 C 0.006002 -0.000835 0.005073 -0.007756 0.010123 -0.007087 11 H -0.003366 0.000632 0.001281 0.010123 0.004551 -0.004555 12 C -0.002095 -0.001688 -0.000751 -0.007087 -0.004555 0.012201 13 H -0.002525 0.000404 0.000475 0.004004 0.000247 -0.004686 14 H 0.001857 -0.000557 -0.000333 -0.001768 0.000274 0.001732 15 H 0.001794 -0.000479 -0.000610 -0.009311 -0.000345 0.005198 16 O -0.003580 0.000557 0.001421 0.001936 0.000365 -0.000045 17 O -0.000120 0.000036 0.000010 -0.000032 0.000003 0.000018 18 H 0.000101 0.000000 -0.000015 -0.000108 -0.000006 0.000034 19 O -0.007006 0.007689 0.008542 -0.024295 -0.006071 0.007874 20 O 0.007263 -0.004689 -0.013721 0.018498 -0.000407 -0.002133 13 14 15 16 17 18 1 H -0.000072 0.000068 0.000036 -0.000144 -0.000016 0.000009 2 C -0.000497 0.000367 0.000280 -0.001743 -0.000036 0.000053 3 H -0.000076 0.000044 -0.000005 -0.000813 -0.000056 0.000041 4 H 0.000032 -0.000011 0.000020 0.000814 0.000027 -0.000055 5 C 0.000775 -0.000299 -0.000717 0.002986 0.000094 -0.000167 6 H -0.000306 0.000020 -0.000020 -0.001624 0.000005 0.000042 7 C -0.002525 0.001857 0.001794 -0.003580 -0.000120 0.000101 8 H 0.000404 -0.000557 -0.000479 0.000557 0.000036 0.000000 9 H 0.000475 -0.000333 -0.000610 0.001421 0.000010 -0.000015 10 C 0.004004 -0.001768 -0.009311 0.001936 -0.000032 -0.000108 11 H 0.000247 0.000274 -0.000345 0.000365 0.000003 -0.000006 12 C -0.004686 0.001732 0.005198 -0.000045 0.000018 0.000034 13 H -0.001258 0.002243 -0.000129 -0.000153 0.000045 0.000010 14 H 0.002243 -0.003120 -0.001286 0.000055 -0.000013 0.000004 15 H -0.000129 -0.001286 0.004019 -0.000121 -0.000002 0.000001 16 O -0.000153 0.000055 -0.000121 0.000404 -0.000068 0.000093 17 O 0.000045 -0.000013 -0.000002 -0.000068 -0.000023 -0.000063 18 H 0.000010 0.000004 0.000001 0.000093 -0.000063 0.000009 19 O 0.000201 -0.000577 0.002600 0.000062 -0.000003 -0.000002 20 O 0.000144 0.000002 -0.000435 -0.000184 0.000003 -0.000001 19 20 1 H -0.000145 0.000108 2 C -0.001498 0.001157 3 H -0.000248 0.000168 4 H 0.000025 0.000043 5 C 0.002420 0.000550 6 H -0.000625 0.000845 7 C -0.007006 0.007263 8 H 0.007689 -0.004689 9 H 0.008542 -0.013721 10 C -0.024295 0.018498 11 H -0.006071 -0.000407 12 C 0.007874 -0.002133 13 H 0.000201 0.000144 14 H -0.000577 0.000002 15 H 0.002600 -0.000435 16 O 0.000062 -0.000184 17 O -0.000003 0.000003 18 H -0.000002 -0.000001 19 O 0.453330 -0.154182 20 O -0.154182 0.856864 Mulliken charges and spin densities: 1 2 1 H 0.248106 -0.000181 2 C -1.166923 -0.000152 3 H 0.241921 -0.000194 4 H 0.259651 0.000465 5 C 0.695068 0.000628 6 H 0.306349 -0.000148 7 C -0.528067 0.013292 8 H 0.328777 0.002225 9 H 0.259912 -0.005773 10 C 0.431758 -0.013992 11 H 0.340018 0.002338 12 C -1.010053 0.005437 13 H 0.394048 -0.001123 14 H 0.261350 -0.001298 15 H 0.195052 0.000487 16 O -0.468291 0.000218 17 O -0.344602 -0.000191 18 H 0.196248 -0.000022 19 O -0.269415 0.288091 20 O -0.370906 0.709894 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.417244 -0.000063 5 C 1.001417 0.000479 7 C 0.060621 0.009744 10 C 0.771776 -0.011654 12 C -0.159603 0.003502 16 O -0.468291 0.000218 17 O -0.148354 -0.000212 19 O -0.269415 0.288091 20 O -0.370906 0.709894 Electronic spatial extent (au): = 1612.6226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0366 Y= 0.2441 Z= 1.0049 Tot= 3.2078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9751 YY= -54.2035 ZZ= -54.6169 XY= -4.8749 XZ= 2.3572 YZ= 0.1324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0433 YY= 1.7283 ZZ= 1.3149 XY= -4.8749 XZ= 2.3572 YZ= 0.1324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.8848 YYY= 2.5150 ZZZ= -1.7658 XYY= 1.4823 XXY= 18.0991 XXZ= 10.8317 XZZ= -3.6836 YZZ= 0.7318 YYZ= 0.6222 XYZ= 5.8956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.0122 YYYY= -495.2330 ZZZZ= -133.0957 XXXY= 30.0954 XXXZ= 28.1715 YYYX= 19.4008 YYYZ= 2.9135 ZZZX= 2.1777 ZZZY= 1.1994 XXYY= -305.6850 XXZZ= -253.4934 YYZZ= -109.8011 XXYZ= 4.3637 YYXZ= 1.6008 ZZXY= 3.1004 N-N= 4.871801214663D+02 E-N=-2.141129105032D+03 KE= 4.946864496121D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00989 0.00353 0.00330 2 C(13) 0.00046 0.52100 0.18590 0.17379 3 H(1) 0.00001 0.03272 0.01167 0.01091 4 H(1) 0.00013 0.59685 0.21297 0.19909 5 C(13) -0.00081 -0.90692 -0.32361 -0.30252 6 H(1) -0.00001 -0.04908 -0.01751 -0.01637 7 C(13) 0.00323 3.63168 1.29587 1.21140 8 H(1) -0.00021 -0.92054 -0.32847 -0.30706 9 H(1) -0.00047 -2.09769 -0.74851 -0.69971 10 C(13) -0.00974 -10.95339 -3.90844 -3.65366 11 H(1) 0.00320 14.29763 5.10175 4.76918 12 C(13) 0.00004 0.04626 0.01651 0.01543 13 H(1) -0.00043 -1.90853 -0.68101 -0.63662 14 H(1) -0.00013 -0.56821 -0.20275 -0.18954 15 H(1) -0.00008 -0.37362 -0.13332 -0.12463 16 O(17) -0.00016 0.09418 0.03361 0.03142 17 O(17) -0.00009 0.05259 0.01877 0.01754 18 H(1) 0.00000 0.00493 0.00176 0.00165 19 O(17) 0.03987 -24.17192 -8.62514 -8.06288 20 O(17) 0.03820 -23.15919 -8.26378 -7.72508 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001897 -0.000565 -0.001332 2 Atom 0.002458 -0.001021 -0.001438 3 Atom 0.001539 -0.000914 -0.000625 4 Atom 0.001385 -0.000669 -0.000715 5 Atom 0.005249 -0.002738 -0.002511 6 Atom 0.003787 -0.002167 -0.001620 7 Atom 0.006529 0.006866 -0.013394 8 Atom 0.003600 -0.004315 0.000715 9 Atom 0.014168 -0.005737 -0.008431 10 Atom 0.011672 -0.001206 -0.010465 11 Atom 0.007408 -0.002320 -0.005088 12 Atom -0.000246 0.003485 -0.003239 13 Atom 0.000731 0.001427 -0.002158 14 Atom -0.001684 0.002737 -0.001054 15 Atom -0.003504 0.008015 -0.004511 16 Atom 0.002544 -0.001027 -0.001517 17 Atom 0.000995 -0.000360 -0.000635 18 Atom 0.000895 -0.000376 -0.000519 19 Atom -0.525210 -0.099732 0.624942 20 Atom -1.028923 -0.140319 1.169241 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001387 0.000263 -0.000064 2 Atom -0.001170 0.000545 -0.000135 3 Atom -0.000540 0.000959 -0.000209 4 Atom -0.000312 0.000036 -0.000027 5 Atom 0.000299 -0.000614 0.000062 6 Atom 0.000149 -0.001458 -0.000047 7 Atom -0.011911 0.006886 -0.005482 8 Atom 0.000257 0.005883 0.000219 9 Atom -0.005886 0.006810 -0.000721 10 Atom 0.008778 -0.000374 0.001202 11 Atom 0.010232 -0.009616 -0.004364 12 Atom 0.007031 0.002545 0.002949 13 Atom 0.003487 0.000508 0.000430 14 Atom 0.004064 0.002797 0.004414 15 Atom 0.003594 0.000167 0.000381 16 Atom 0.001399 0.000116 0.000116 17 Atom 0.000211 0.000251 0.000197 18 Atom 0.000376 0.000047 0.000020 19 Atom -0.405057 0.579618 -1.060676 20 Atom -0.812473 1.110991 -1.932729 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.728 -0.260 -0.243 -0.1699 -0.2176 0.9611 1 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 0.3775 0.8865 0.2674 Bcc 0.0025 1.355 0.483 0.452 0.9103 -0.4083 0.0685 Baa -0.0015 -0.204 -0.073 -0.068 -0.1814 -0.1648 0.9695 2 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 0.2586 0.9432 0.2088 Bcc 0.0029 0.388 0.138 0.129 0.9488 -0.2886 0.1285 Baa -0.0010 -0.549 -0.196 -0.183 0.1458 0.9764 0.1595 3 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.3708 -0.0955 0.9238 Bcc 0.0020 1.076 0.384 0.359 0.9172 -0.1938 0.3481 Baa -0.0007 -0.393 -0.140 -0.131 0.0900 0.6956 0.7128 4 H(1) Bbb -0.0007 -0.370 -0.132 -0.124 0.1176 0.7033 -0.7011 Bcc 0.0014 0.764 0.273 0.255 0.9890 -0.1469 0.0186 Baa -0.0028 -0.373 -0.133 -0.124 -0.0618 0.9332 -0.3541 5 C(13) Bbb -0.0025 -0.339 -0.121 -0.113 0.0599 0.3576 0.9320 Bcc 0.0053 0.712 0.254 0.238 0.9963 0.0364 -0.0780 Baa -0.0022 -1.159 -0.413 -0.386 -0.0114 0.9984 0.0557 6 H(1) Bbb -0.0020 -1.060 -0.378 -0.354 0.2457 -0.0512 0.9680 Bcc 0.0042 2.219 0.792 0.740 0.9693 0.0247 -0.2448 Baa -0.0157 -2.110 -0.753 -0.704 -0.2413 0.1069 0.9646 7 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 0.6851 0.7227 0.0913 Bcc 0.0208 2.797 0.998 0.933 0.6873 -0.6828 0.2476 Baa -0.0043 -2.308 -0.823 -0.770 -0.0014 0.9991 -0.0418 8 H(1) Bbb -0.0039 -2.080 -0.742 -0.694 -0.6176 0.0320 0.7859 Bcc 0.0082 4.388 1.566 1.464 0.7865 0.0269 0.6170 Baa -0.0105 -5.627 -2.008 -1.877 -0.3111 -0.2430 0.9188 9 H(1) Bbb -0.0070 -3.732 -1.332 -1.245 0.1634 0.9387 0.3036 Bcc 0.0175 9.359 3.339 3.122 0.9362 -0.2446 0.2523 Baa -0.0108 -1.445 -0.516 -0.482 0.0998 -0.2138 0.9718 10 C(13) Bbb -0.0054 -0.718 -0.256 -0.240 -0.4413 0.8658 0.2358 Bcc 0.0161 2.163 0.772 0.722 0.8918 0.4523 0.0079 Baa -0.0107 -5.690 -2.030 -1.898 0.5794 -0.3181 0.7504 11 H(1) Bbb -0.0079 -4.193 -1.496 -1.399 -0.2234 0.8235 0.5215 Bcc 0.0185 9.883 3.527 3.297 0.7838 0.4698 -0.4061 Baa -0.0057 -0.763 -0.272 -0.255 0.8075 -0.5697 -0.1531 12 C(13) Bbb -0.0043 -0.583 -0.208 -0.194 -0.0441 -0.3172 0.9473 Bcc 0.0100 1.346 0.480 0.449 0.5882 0.7582 0.2813 Baa -0.0025 -1.312 -0.468 -0.437 0.7164 -0.6045 -0.3483 13 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.1984 -0.3021 0.9324 Bcc 0.0046 2.479 0.885 0.827 0.6688 0.7371 0.0965 Baa -0.0042 -2.240 -0.799 -0.747 0.8361 -0.1549 -0.5263 14 H(1) Bbb -0.0039 -2.096 -0.748 -0.699 0.3149 -0.6500 0.6916 Bcc 0.0081 4.336 1.547 1.446 0.4493 0.7440 0.4946 Baa -0.0046 -2.446 -0.873 -0.816 0.7157 -0.1838 -0.6738 15 H(1) Bbb -0.0045 -2.386 -0.852 -0.796 0.6418 -0.2072 0.7383 Bcc 0.0091 4.832 1.724 1.612 0.2753 0.9609 0.0304 Baa -0.0016 0.115 0.041 0.038 0.1988 -0.6484 0.7349 16 O(17) Bbb -0.0014 0.104 0.037 0.035 -0.2610 0.6878 0.6774 Bcc 0.0030 -0.219 -0.078 -0.073 0.9446 0.3265 0.0325 Baa -0.0007 0.054 0.019 0.018 -0.0796 -0.4170 0.9054 17 O(17) Bbb -0.0003 0.023 0.008 0.008 -0.2176 0.8937 0.3924 Bcc 0.0011 -0.078 -0.028 -0.026 0.9728 0.1658 0.1618 Baa -0.0005 -0.278 -0.099 -0.093 0.0074 -0.1518 0.9884 18 H(1) Bbb -0.0005 -0.255 -0.091 -0.085 -0.2662 0.9524 0.1483 Bcc 0.0010 0.533 0.190 0.178 0.9639 0.2642 0.0333 Baa -0.8588 62.141 22.174 20.728 -0.0693 0.7986 0.5979 19 O(17) Bbb -0.7581 54.854 19.573 18.297 0.9471 0.2410 -0.2121 Bcc 1.6169 -116.995 -41.747 -39.025 0.3135 -0.5516 0.7730 Baa -1.5305 110.748 39.518 36.942 0.3192 0.8278 0.4613 20 O(17) Bbb -1.4921 107.967 38.525 36.014 0.8914 -0.0971 -0.4426 Bcc 3.0226 -218.716 -78.043 -72.956 0.3217 -0.5525 0.7690 --------------------------------------------------------------------------------- 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 -0.001107462 -0.003878271 0.000919360 2 6 0.000621455 -0.000545215 -0.000144596 3 1 0.000651086 -0.000416881 -0.003896194 4 1 0.003623901 -0.000313495 0.001285215 5 6 -0.001019947 -0.004699865 0.002068558 6 1 -0.000011218 0.000185992 0.003314548 7 6 -0.000831980 -0.000390044 -0.000986042 8 1 -0.000031210 0.000142492 -0.003582911 9 1 -0.001263117 -0.003392257 0.000221167 10 6 0.005018142 0.002852906 0.001446299 11 1 -0.000414489 -0.000197449 0.003233605 12 6 -0.000214951 0.000893371 -0.000288552 13 1 0.003152069 0.001933232 0.000506301 14 1 -0.000721764 0.000668170 -0.003781055 15 1 -0.002775201 0.002689541 0.001477720 16 8 -0.010233855 0.005314162 -0.010657732 17 8 0.006154625 0.001133167 0.017392270 18 1 0.008439662 0.001959846 -0.008007289 19 8 -0.002673245 0.013680883 -0.010577885 20 8 -0.006362503 -0.017620286 0.010057214 ------------------------------------------------------------------- Cartesian Forces: Max 0.017620286 RMS 0.005313129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021202865 RMS 0.003910862 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 --- 0.00320 0.00330 0.00410 0.00504 0.00518 Eigenvalues --- 0.00570 0.01151 0.03298 0.03683 0.04208 Eigenvalues --- 0.04822 0.04850 0.04919 0.05590 0.05680 Eigenvalues --- 0.05685 0.05818 0.07500 0.08107 0.08653 Eigenvalues --- 0.12461 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16541 0.17101 Eigenvalues --- 0.19143 0.19655 0.22002 0.25000 0.25000 Eigenvalues --- 0.29081 0.29150 0.29711 0.30386 0.33831 Eigenvalues --- 0.33912 0.34024 0.34048 0.34105 0.34121 Eigenvalues --- 0.34146 0.34201 0.34240 0.34332 0.34488 Eigenvalues --- 0.37129 0.39463 0.52538 0.61660 RFO step: Lambda=-3.69610702D-03 EMin= 3.19738624D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03552636 RMS(Int)= 0.00128740 Iteration 2 RMS(Cart)= 0.00120042 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07153 -0.00409 0.00000 -0.01187 -0.01187 2.05966 R2 2.07249 -0.00392 0.00000 -0.01139 -0.01139 2.06110 R3 2.06774 -0.00382 0.00000 -0.01100 -0.01100 2.05673 R4 2.88543 -0.00664 0.00000 -0.02208 -0.02208 2.86335 R5 2.07617 -0.00330 0.00000 -0.00963 -0.00963 2.06654 R6 2.89833 -0.00743 0.00000 -0.02524 -0.02524 2.87310 R7 2.72290 -0.00949 0.00000 -0.02382 -0.02382 2.69908 R8 2.07479 -0.00356 0.00000 -0.01037 -0.01037 2.06441 R9 2.07084 -0.00361 0.00000 -0.01046 -0.01046 2.06038 R10 2.89691 -0.00724 0.00000 -0.02451 -0.02451 2.87240 R11 2.06992 -0.00319 0.00000 -0.00923 -0.00923 2.06069 R12 2.87201 -0.00650 0.00000 -0.02113 -0.02113 2.85088 R13 2.80590 -0.00974 0.00000 -0.02833 -0.02833 2.77757 R14 2.06514 -0.00370 0.00000 -0.01060 -0.01060 2.05454 R15 2.07126 -0.00385 0.00000 -0.01115 -0.01115 2.06011 R16 2.06928 -0.00411 0.00000 -0.01188 -0.01188 2.05740 R17 2.75652 -0.01759 0.00000 -0.04691 -0.04691 2.70961 R18 1.84088 -0.01177 0.00000 -0.02225 -0.02225 1.81862 R19 2.49650 -0.02120 0.00000 -0.03418 -0.03418 2.46232 A1 1.89220 0.00062 0.00000 0.00317 0.00316 1.89536 A2 1.88189 0.00064 0.00000 0.00477 0.00476 1.88665 A3 1.92580 -0.00061 0.00000 -0.00359 -0.00360 1.92220 A4 1.90020 0.00060 0.00000 0.00343 0.00343 1.90363 A5 1.93375 -0.00072 0.00000 -0.00483 -0.00484 1.92891 A6 1.92875 -0.00046 0.00000 -0.00250 -0.00250 1.92625 A7 1.92095 0.00027 0.00000 0.00188 0.00189 1.92284 A8 1.96218 -0.00056 0.00000 -0.00489 -0.00490 1.95729 A9 1.95032 -0.00038 0.00000 -0.00414 -0.00414 1.94618 A10 1.91254 0.00007 0.00000 0.00127 0.00127 1.91381 A11 1.87414 0.00022 0.00000 0.00590 0.00590 1.88004 A12 1.84017 0.00041 0.00000 0.00043 0.00041 1.84057 A13 1.91618 0.00034 0.00000 -0.00092 -0.00094 1.91523 A14 1.86056 0.00062 0.00000 0.00381 0.00381 1.86437 A15 2.00630 -0.00171 0.00000 -0.00918 -0.00919 1.99711 A16 1.87591 -0.00005 0.00000 0.00512 0.00512 1.88102 A17 1.92314 0.00056 0.00000 0.00083 0.00080 1.92394 A18 1.87600 0.00032 0.00000 0.00147 0.00147 1.87748 A19 1.92505 0.00024 0.00000 -0.00085 -0.00087 1.92418 A20 2.02939 -0.00111 0.00000 -0.00795 -0.00796 2.02143 A21 1.89281 0.00001 0.00000 -0.00038 -0.00037 1.89244 A22 1.94569 0.00027 0.00000 0.00038 0.00035 1.94604 A23 1.83231 0.00016 0.00000 0.00778 0.00777 1.84008 A24 1.82451 0.00057 0.00000 0.00292 0.00291 1.82742 A25 1.90982 -0.00054 0.00000 -0.00362 -0.00363 1.90619 A26 1.93180 -0.00075 0.00000 -0.00479 -0.00480 1.92700 A27 1.93104 -0.00035 0.00000 -0.00161 -0.00161 1.92943 A28 1.89143 0.00053 0.00000 0.00218 0.00216 1.89359 A29 1.90405 0.00051 0.00000 0.00351 0.00350 1.90755 A30 1.89504 0.00065 0.00000 0.00460 0.00459 1.89963 A31 1.87793 -0.00262 0.00000 -0.01035 -0.01035 1.86758 A32 1.75254 -0.00089 0.00000 -0.00546 -0.00546 1.74708 A33 1.96147 -0.00393 0.00000 -0.01550 -0.01550 1.94597 D1 -1.02596 0.00004 0.00000 0.00235 0.00235 -1.02361 D2 1.11133 -0.00006 0.00000 0.00194 0.00194 1.11327 D3 -3.10660 -0.00017 0.00000 -0.00364 -0.00363 -3.11023 D4 -3.12171 0.00014 0.00000 0.00387 0.00387 -3.11784 D5 -0.98442 0.00003 0.00000 0.00346 0.00345 -0.98096 D6 1.08084 -0.00008 0.00000 -0.00212 -0.00211 1.07872 D7 1.05374 0.00017 0.00000 0.00440 0.00440 1.05814 D8 -3.09215 0.00007 0.00000 0.00400 0.00399 -3.08816 D9 -1.02690 -0.00004 0.00000 -0.00158 -0.00158 -1.02848 D10 1.10749 0.00007 0.00000 0.00355 0.00354 1.11103 D11 -0.91937 -0.00038 0.00000 -0.00410 -0.00411 -0.92348 D12 -2.99604 -0.00020 0.00000 -0.00310 -0.00309 -2.99914 D13 -3.03367 0.00009 0.00000 0.00351 0.00350 -3.03016 D14 1.22266 -0.00037 0.00000 -0.00414 -0.00414 1.21852 D15 -0.85401 -0.00018 0.00000 -0.00314 -0.00313 -0.85714 D16 -1.02157 0.00060 0.00000 0.01120 0.01119 -1.01038 D17 -3.04843 0.00014 0.00000 0.00355 0.00354 -3.04489 D18 1.15808 0.00032 0.00000 0.00455 0.00455 1.16264 D19 1.24440 0.00026 0.00000 0.00139 0.00139 1.24579 D20 -0.86372 0.00001 0.00000 -0.00228 -0.00228 -0.86600 D21 -2.90208 -0.00038 0.00000 -0.00671 -0.00671 -2.90880 D22 0.75056 -0.00006 0.00000 0.00381 0.00382 0.75437 D23 -1.48644 0.00030 0.00000 0.01088 0.01088 -1.47556 D24 2.74819 0.00026 0.00000 0.01242 0.01242 2.76060 D25 2.92657 -0.00046 0.00000 -0.00381 -0.00380 2.92276 D26 0.68957 -0.00010 0.00000 0.00326 0.00326 0.69283 D27 -1.35899 -0.00014 0.00000 0.00480 0.00480 -1.35419 D28 -1.31748 -0.00003 0.00000 0.00359 0.00360 -1.31389 D29 2.72871 0.00033 0.00000 0.01066 0.01066 2.73937 D30 0.68015 0.00030 0.00000 0.01220 0.01220 0.69235 D31 1.09060 -0.00013 0.00000 -0.00257 -0.00256 1.08804 D32 -0.99269 0.00003 0.00000 -0.00001 -0.00001 -0.99270 D33 -3.09416 -0.00006 0.00000 -0.00156 -0.00155 -3.09572 D34 -1.13626 0.00026 0.00000 0.00525 0.00525 -1.13101 D35 3.06363 0.00042 0.00000 0.00781 0.00781 3.07144 D36 0.96216 0.00032 0.00000 0.00626 0.00626 0.96842 D37 -3.10668 -0.00035 0.00000 -0.00554 -0.00554 -3.11222 D38 1.09321 -0.00019 0.00000 -0.00298 -0.00299 1.09023 D39 -1.00826 -0.00028 0.00000 -0.00453 -0.00453 -1.01279 D40 -1.19551 -0.00030 0.00000 0.01218 0.01217 -1.18334 D41 0.86214 0.00006 0.00000 0.01505 0.01504 0.87718 D42 2.91206 0.00068 0.00000 0.02011 0.02012 2.93218 D43 -2.11508 0.00104 0.00000 0.11667 0.11667 -1.99841 Item Value Threshold Converged? Maximum Force 0.021203 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.204742 0.001800 NO RMS Displacement 0.035517 0.001200 NO Predicted change in Energy=-1.894257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.550053 2.642566 0.053272 2 6 0 -1.976054 1.684996 0.352475 3 1 0 -2.035873 1.655886 1.441134 4 1 0 -2.980691 1.617995 -0.060781 5 6 0 -1.116998 0.548163 -0.162807 6 1 0 -1.041132 0.596888 -1.252647 7 6 0 0.275360 0.559740 0.447727 8 1 0 0.206771 0.397223 1.525832 9 1 0 0.682095 1.558472 0.286888 10 6 0 1.242329 -0.435047 -0.173394 11 1 0 1.147782 -0.425311 -1.259716 12 6 0 1.182154 -1.839457 0.374282 13 1 0 0.197605 -2.257572 0.179645 14 1 0 1.349118 -1.834866 1.451572 15 1 0 1.938367 -2.465761 -0.096049 16 8 0 -1.671498 -0.723232 0.177924 17 8 0 -2.840853 -0.901507 -0.632501 18 1 0 -3.520345 -0.900068 0.049006 19 8 0 2.613814 0.015042 0.103809 20 8 0 2.892585 1.117077 -0.533080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089926 0.000000 3 H 1.770796 1.090690 0.000000 4 H 1.763372 1.088377 1.774786 0.000000 5 C 2.149593 1.515217 2.154996 2.151349 0.000000 6 H 2.479762 2.152783 3.060627 2.495014 1.093563 7 C 2.797479 2.518758 2.744119 3.461265 1.520377 8 H 3.208805 2.792822 2.573103 3.763979 2.150964 9 H 2.492452 2.661967 2.954509 3.679731 2.111797 10 C 4.161787 3.889616 4.210143 4.696973 2.556019 11 H 4.291168 4.100111 4.664936 4.759920 2.698164 12 C 5.258948 4.732497 4.869424 5.428861 3.357870 13 H 5.204001 4.505386 4.679201 5.017906 3.117306 14 H 5.514329 4.965301 4.862470 5.740793 3.790352 15 H 6.187598 5.722994 5.928363 6.393390 4.292254 16 O 3.370294 2.433678 2.718211 2.693011 1.428290 17 O 3.833654 2.899664 3.389426 2.587336 2.300833 18 H 4.053680 3.026465 3.267198 2.577580 2.813951 19 O 4.923842 4.890550 5.108855 5.821945 3.778129 20 O 4.733704 4.981003 5.336434 5.913489 4.066635 6 7 8 9 10 6 H 0.000000 7 C 2.150768 0.000000 8 H 3.052388 1.092440 0.000000 9 H 2.502863 1.090307 1.763353 0.000000 10 C 2.728345 1.520007 2.156947 2.121283 0.000000 11 H 2.415841 2.155646 3.053087 2.558173 1.090472 12 C 3.677726 2.565895 2.698181 3.435640 1.508621 13 H 3.425473 2.831106 2.976615 3.848172 2.130183 14 H 4.351956 2.809769 2.508524 3.649131 2.147419 15 H 4.426618 3.494988 3.718279 4.233121 2.148080 16 O 2.046121 2.347140 2.569080 3.279855 2.949044 17 O 2.422553 3.607343 3.953873 4.394080 4.135304 18 H 3.175165 4.086245 4.213713 4.874579 4.790487 19 O 3.941719 2.425560 2.821714 2.479362 1.469828 20 O 4.032679 2.849995 3.459899 2.398634 2.293863 11 12 13 14 15 11 H 0.000000 12 C 2.161235 0.000000 13 H 2.516302 1.087217 0.000000 14 H 3.062428 1.090162 1.767049 0.000000 15 H 2.478423 1.088727 1.774712 1.772110 0.000000 16 O 3.178664 3.070479 2.418211 3.461507 4.017785 17 O 4.065633 4.251817 3.425014 4.771832 5.057234 18 H 4.871300 4.806428 3.960181 5.152932 5.680667 19 O 2.049966 2.358384 3.317919 2.614972 2.578867 20 O 2.439528 3.534116 4.377116 3.877512 3.733397 16 17 18 19 20 16 O 0.000000 17 O 1.433863 0.000000 18 H 1.861754 0.962374 0.000000 19 O 4.349074 5.579929 6.202285 0.000000 20 O 4.972234 6.079217 6.747842 1.303005 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.542993 -2.649959 0.048531 2 6 0 1.971464 -1.693615 0.348125 3 1 0 2.031303 -1.665079 1.436798 4 1 0 2.976293 -1.629063 -0.065055 5 6 0 1.115389 -0.554355 -0.166760 6 1 0 1.039452 -0.602462 -1.256623 7 6 0 -0.277025 -0.562552 0.443701 8 1 0 -0.208069 -0.400630 1.521871 9 1 0 -0.686344 -1.560163 0.282456 10 6 0 -1.241376 0.434983 -0.177084 11 1 0 -1.146800 0.425420 -1.263405 12 6 0 -1.177581 1.839020 0.371137 13 1 0 -0.191940 2.254651 0.176710 14 1 0 -1.344611 1.834447 1.448417 15 1 0 -1.932142 2.467467 -0.098990 16 8 0 1.673172 0.715464 0.174489 17 8 0 2.843027 0.891014 -0.635809 18 1 0 3.522479 0.887548 0.045730 19 8 0 -2.614039 -0.011650 0.099877 20 8 0 -2.895639 -1.112711 -0.537450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7521250 0.8715738 0.7137963 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 492.8084762985 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 = 492.7967730291 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000173 -0.000235 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865403985 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000341232 0.000033571 0.000093258 2 6 -0.000357572 0.000754017 -0.000274238 3 1 0.000053159 0.000030648 0.000060939 4 1 -0.000140593 0.000587054 0.000046826 5 6 0.001612505 -0.002154305 0.002807953 6 1 0.000015844 0.000068513 -0.000186036 7 6 -0.000215878 0.001149463 -0.000666957 8 1 -0.000000423 0.000033239 0.000108400 9 1 0.000022477 -0.000128428 0.000215049 10 6 0.003493114 -0.000073316 0.002226861 11 1 -0.000056112 -0.000039694 -0.000215656 12 6 -0.000878391 -0.001075088 -0.000425370 13 1 0.000480820 -0.000343448 0.000257550 14 1 -0.000053247 -0.000067262 0.000026947 15 1 0.000003439 -0.000197948 0.000123783 16 8 -0.003836667 0.001977703 -0.006310557 17 8 0.002520639 -0.001414901 0.006066787 18 1 -0.001551915 -0.000336467 -0.002019347 19 8 -0.001918065 0.004195508 -0.004306421 20 8 0.001148099 -0.002998858 0.002370230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006310557 RMS 0.001844365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006538006 RMS 0.001185944 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= -1.83D-03 DEPred=-1.89D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7467D-01 Trust test= 9.64D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00331 0.00410 0.00504 0.00530 Eigenvalues --- 0.00573 0.01151 0.03362 0.03728 0.04239 Eigenvalues --- 0.04844 0.04908 0.04995 0.05634 0.05712 Eigenvalues --- 0.05715 0.05858 0.07449 0.08020 0.08556 Eigenvalues --- 0.12387 0.15650 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.16430 0.17023 Eigenvalues --- 0.19116 0.19506 0.22061 0.23806 0.25061 Eigenvalues --- 0.29115 0.29469 0.30083 0.31167 0.33827 Eigenvalues --- 0.33910 0.34025 0.34082 0.34112 0.34139 Eigenvalues --- 0.34174 0.34225 0.34313 0.34455 0.35499 Eigenvalues --- 0.37182 0.40887 0.52547 0.58759 RFO step: Lambda=-5.91782626D-04 EMin= 3.19551239D-03 Quartic linear search produced a step of -0.02824. Iteration 1 RMS(Cart)= 0.02173209 RMS(Int)= 0.00017422 Iteration 2 RMS(Cart)= 0.00023360 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 -0.00013 0.00034 -0.00263 -0.00230 2.05736 R2 2.06110 0.00006 0.00032 -0.00201 -0.00169 2.05941 R3 2.05673 0.00008 0.00031 -0.00189 -0.00158 2.05516 R4 2.86335 0.00148 0.00062 0.00059 0.00122 2.86456 R5 2.06654 0.00019 0.00027 -0.00130 -0.00102 2.06551 R6 2.87310 0.00174 0.00071 0.00099 0.00170 2.87480 R7 2.69908 0.00037 0.00067 -0.00363 -0.00296 2.69612 R8 2.06441 0.00010 0.00029 -0.00169 -0.00140 2.06302 R9 2.06038 -0.00014 0.00030 -0.00240 -0.00210 2.05828 R10 2.87240 0.00178 0.00069 0.00124 0.00193 2.87433 R11 2.06069 0.00022 0.00026 -0.00114 -0.00088 2.05981 R12 2.85088 0.00158 0.00060 0.00100 0.00160 2.85248 R13 2.77757 -0.00072 0.00080 -0.00746 -0.00665 2.77092 R14 2.05454 -0.00035 0.00030 -0.00301 -0.00271 2.05183 R15 2.06011 0.00002 0.00031 -0.00208 -0.00176 2.05834 R16 2.05740 0.00006 0.00034 -0.00209 -0.00176 2.05564 R17 2.70961 -0.00286 0.00133 -0.01643 -0.01510 2.69450 R18 1.81862 -0.00033 0.00063 -0.00486 -0.00424 1.81439 R19 2.46232 -0.00345 0.00097 -0.01195 -0.01098 2.45134 A1 1.89536 -0.00014 -0.00009 -0.00092 -0.00101 1.89434 A2 1.88665 -0.00055 -0.00013 -0.00257 -0.00271 1.88395 A3 1.92220 0.00030 0.00010 0.00065 0.00075 1.92295 A4 1.90363 -0.00019 -0.00010 0.00035 0.00025 1.90389 A5 1.92891 -0.00018 0.00014 -0.00196 -0.00182 1.92709 A6 1.92625 0.00074 0.00007 0.00436 0.00443 1.93068 A7 1.92284 0.00019 -0.00005 -0.00458 -0.00466 1.91818 A8 1.95729 -0.00080 0.00014 -0.00317 -0.00307 1.95422 A9 1.94618 -0.00028 0.00012 0.00079 0.00090 1.94707 A10 1.91381 -0.00016 -0.00004 -0.00379 -0.00385 1.90996 A11 1.88004 -0.00036 -0.00017 -0.00120 -0.00136 1.87868 A12 1.84057 0.00146 -0.00001 0.01259 0.01258 1.85315 A13 1.91523 -0.00052 0.00003 -0.00045 -0.00044 1.91479 A14 1.86437 -0.00049 -0.00011 -0.00210 -0.00220 1.86217 A15 1.99711 0.00180 0.00026 0.00724 0.00750 2.00461 A16 1.88102 0.00020 -0.00014 -0.00186 -0.00200 1.87902 A17 1.92394 -0.00047 -0.00002 0.00003 -0.00001 1.92393 A18 1.87748 -0.00058 -0.00004 -0.00351 -0.00354 1.87393 A19 1.92418 -0.00012 0.00002 -0.00323 -0.00321 1.92097 A20 2.02143 0.00007 0.00022 0.00062 0.00082 2.02225 A21 1.89244 0.00033 0.00001 0.00495 0.00495 1.89738 A22 1.94604 -0.00013 -0.00001 -0.00351 -0.00352 1.94253 A23 1.84008 -0.00026 -0.00022 -0.00262 -0.00283 1.83725 A24 1.82742 0.00010 -0.00008 0.00426 0.00417 1.83159 A25 1.90619 0.00074 0.00010 0.00418 0.00428 1.91047 A26 1.92700 -0.00008 0.00014 -0.00171 -0.00157 1.92542 A27 1.92943 0.00018 0.00005 0.00068 0.00072 1.93015 A28 1.89359 -0.00031 -0.00006 -0.00131 -0.00137 1.89223 A29 1.90755 -0.00040 -0.00010 -0.00117 -0.00127 1.90628 A30 1.89963 -0.00014 -0.00013 -0.00074 -0.00087 1.89877 A31 1.86758 0.00654 0.00029 0.02337 0.02366 1.89124 A32 1.74708 0.00463 0.00015 0.02698 0.02713 1.77421 A33 1.94597 0.00493 0.00044 0.01616 0.01660 1.96257 D1 -1.02361 0.00000 -0.00007 -0.00205 -0.00212 -1.02573 D2 1.11327 -0.00063 -0.00005 -0.01239 -0.01244 1.10083 D3 -3.11023 0.00050 0.00010 0.00198 0.00207 -3.10815 D4 -3.11784 0.00009 -0.00011 -0.00007 -0.00018 -3.11803 D5 -0.98096 -0.00053 -0.00010 -0.01041 -0.01050 -0.99147 D6 1.07872 0.00060 0.00006 0.00396 0.00401 1.08274 D7 1.05814 -0.00003 -0.00012 -0.00209 -0.00222 1.05593 D8 -3.08816 -0.00065 -0.00011 -0.01243 -0.01253 -3.10070 D9 -1.02848 0.00048 0.00004 0.00194 0.00198 -1.02650 D10 1.11103 0.00006 -0.00010 0.02277 0.02267 1.13370 D11 -0.92348 0.00037 0.00012 0.02636 0.02647 -0.89700 D12 -2.99914 0.00036 0.00009 0.02787 0.02795 -2.97119 D13 -3.03016 -0.00036 -0.00010 0.01204 0.01194 -3.01822 D14 1.21852 -0.00005 0.00012 0.01562 0.01575 1.23427 D15 -0.85714 -0.00006 0.00009 0.01713 0.01723 -0.83992 D16 -1.01038 -0.00008 -0.00032 0.01549 0.01516 -0.99522 D17 -3.04489 0.00023 -0.00010 0.01907 0.01897 -3.02592 D18 1.16264 0.00021 -0.00013 0.02058 0.02045 1.18308 D19 1.24579 0.00000 -0.00004 -0.00523 -0.00529 1.24050 D20 -0.86600 0.00017 0.00006 0.00073 0.00080 -0.86520 D21 -2.90880 -0.00021 0.00019 -0.00063 -0.00042 -2.90922 D22 0.75437 -0.00016 -0.00011 -0.02125 -0.02136 0.73301 D23 -1.47556 0.00007 -0.00031 -0.01398 -0.01429 -1.48985 D24 2.76060 -0.00035 -0.00035 -0.02334 -0.02370 2.73690 D25 2.92276 0.00012 0.00011 -0.01636 -0.01625 2.90651 D26 0.69283 0.00035 -0.00009 -0.00909 -0.00918 0.68365 D27 -1.35419 -0.00007 -0.00014 -0.01845 -0.01859 -1.37278 D28 -1.31389 -0.00023 -0.00010 -0.02059 -0.02069 -1.33457 D29 2.73937 -0.00001 -0.00030 -0.01332 -0.01362 2.72575 D30 0.69235 -0.00042 -0.00034 -0.02268 -0.02303 0.66932 D31 1.08804 -0.00024 0.00007 -0.00078 -0.00071 1.08733 D32 -0.99270 -0.00027 0.00000 -0.00073 -0.00073 -0.99343 D33 -3.09572 -0.00015 0.00004 0.00086 0.00091 -3.09481 D34 -1.13101 -0.00002 -0.00015 0.00641 0.00626 -1.12475 D35 3.07144 -0.00004 -0.00022 0.00646 0.00623 3.07767 D36 0.96842 0.00007 -0.00018 0.00805 0.00787 0.97629 D37 -3.11222 0.00029 0.00016 0.00875 0.00891 -3.10331 D38 1.09023 0.00026 0.00008 0.00880 0.00889 1.09912 D39 -1.01279 0.00038 0.00013 0.01040 0.01053 -1.00226 D40 -1.18334 0.00004 -0.00034 -0.00988 -0.01021 -1.19355 D41 0.87718 -0.00007 -0.00042 -0.01259 -0.01301 0.86417 D42 2.93218 -0.00029 -0.00057 -0.01578 -0.01636 2.91582 D43 -1.99841 -0.00002 -0.00330 0.02273 0.01943 -1.97898 Item Value Threshold Converged? Maximum Force 0.006538 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.080936 0.001800 NO RMS Displacement 0.021666 0.001200 NO Predicted change in Energy=-3.004251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.527863 2.642172 0.048983 2 6 0 -1.971070 1.693030 0.345606 3 1 0 -2.040086 1.667633 1.432917 4 1 0 -2.972619 1.644819 -0.075493 5 6 0 -1.124399 0.540702 -0.157512 6 1 0 -1.040916 0.587923 -1.246317 7 6 0 0.267017 0.545883 0.457487 8 1 0 0.194846 0.372853 1.532970 9 1 0 0.670481 1.546815 0.310192 10 6 0 1.246402 -0.435118 -0.168589 11 1 0 1.142955 -0.425707 -1.253635 12 6 0 1.205560 -1.843150 0.373881 13 1 0 0.228737 -2.276606 0.181892 14 1 0 1.374722 -1.838977 1.449886 15 1 0 1.969037 -2.457383 -0.098479 16 8 0 -1.702404 -0.719930 0.177532 17 8 0 -2.867574 -0.906724 -0.622838 18 1 0 -3.563175 -0.882100 0.038515 19 8 0 2.611632 0.031448 0.093166 20 8 0 2.893201 1.123643 -0.547567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088710 0.000000 3 H 1.768438 1.089795 0.000000 4 H 1.759979 1.087543 1.773539 0.000000 5 C 2.149791 1.515862 2.153583 2.154465 0.000000 6 H 2.476865 2.149574 3.056535 2.493860 1.093021 7 C 2.789784 2.517438 2.744542 3.462220 1.521278 8 H 3.212437 2.800695 2.584838 3.773313 2.150886 9 H 2.469971 2.645832 2.936372 3.664770 2.110119 10 C 4.148928 3.891727 4.217510 4.704779 2.563795 11 H 4.271062 4.091916 4.661693 4.755319 2.697467 12 C 5.262630 4.753561 4.897077 5.461231 3.375476 13 H 5.224719 4.541361 4.719072 5.068778 3.143787 14 H 5.519804 4.988871 4.894642 5.776072 3.806864 15 H 6.185104 5.739998 5.952646 6.422504 4.308288 16 O 3.369083 2.433681 2.718543 2.696203 1.426723 17 O 3.852380 2.915531 3.396789 2.611704 2.313057 18 H 4.069778 3.043089 3.281050 2.597513 2.830269 19 O 4.894206 4.881162 5.109845 5.815091 3.778903 20 O 4.712495 4.978262 5.343740 5.907819 4.078366 6 7 8 9 10 6 H 0.000000 7 C 2.148349 0.000000 8 H 3.049229 1.091701 0.000000 9 H 2.504212 1.089194 1.760568 0.000000 10 C 2.727624 1.521030 2.157288 2.118720 0.000000 11 H 2.407653 2.153879 3.049881 2.561178 1.090007 12 C 3.685350 2.568138 2.697350 3.432525 1.509468 13 H 3.443446 2.836171 2.974255 3.850993 2.132969 14 H 4.358286 2.810592 2.508227 3.641215 2.146334 15 H 4.432971 3.496509 3.717474 4.229286 2.148644 16 O 2.043377 2.357811 2.575062 3.284252 2.982679 17 O 2.441184 3.619783 3.957682 4.405478 4.165760 18 H 3.189600 4.109141 4.234504 4.888484 4.834740 19 O 3.930011 2.427879 2.833805 2.472146 1.466306 20 O 4.031442 2.870676 3.489045 2.419775 2.298980 11 12 13 14 15 11 H 0.000000 12 C 2.159137 0.000000 13 H 2.514430 1.085784 0.000000 14 H 3.059424 1.089229 1.764259 0.000000 15 H 2.478810 1.087798 1.771985 1.770048 0.000000 16 O 3.198574 3.123528 2.480436 3.512813 4.071167 17 O 4.088231 4.296599 3.480131 4.812729 5.106104 18 H 4.901592 4.876158 4.042746 5.224022 5.753751 19 O 2.044475 2.360076 3.318611 2.620902 2.577584 20 O 2.441799 3.535401 4.381002 3.882359 3.725521 16 17 18 19 20 16 O 0.000000 17 O 1.425871 0.000000 18 H 1.872991 0.960132 0.000000 19 O 4.379794 5.604867 6.242259 0.000000 20 O 5.004409 6.108567 6.786110 1.297193 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.512419 -2.650727 0.051493 2 6 0 1.959923 -1.702528 0.344662 3 1 0 2.030622 -1.674195 1.431792 4 1 0 2.961048 -1.659653 -0.078021 5 6 0 1.117228 -0.548248 -0.160651 6 1 0 1.031971 -0.598348 -1.249190 7 6 0 -0.273302 -0.545929 0.456365 8 1 0 -0.198865 -0.370013 1.531225 9 1 0 -0.681058 -1.545637 0.312620 10 6 0 -1.249588 0.437205 -0.171206 11 1 0 -1.147757 0.424161 -1.256367 12 6 0 -1.202216 1.846657 0.367028 13 1 0 -0.223914 2.275552 0.172347 14 1 0 -1.369832 1.846359 1.443283 15 1 0 -1.963868 2.462601 -0.106051 16 8 0 1.700854 0.711001 0.169821 17 8 0 2.865613 0.890668 -0.632777 18 1 0 3.562067 0.865161 0.027644 19 8 0 -2.616328 -0.023008 0.093898 20 8 0 -2.903278 -1.115936 -0.543187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7438718 0.8638536 0.7080578 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 491.9927035651 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 = 491.9810202248 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000825 0.000381 0.000334 Ang= 0.11 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) = -497.865626442 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000116952 0.000664934 -0.000169752 2 6 -0.000021965 0.000244872 0.000152624 3 1 -0.000166011 0.000089585 0.000726303 4 1 -0.000666566 0.000044174 -0.000215656 5 6 -0.000599995 -0.000231318 -0.000437411 6 1 0.000079083 0.000123981 -0.000853723 7 6 -0.000417179 -0.000355559 -0.000024150 8 1 -0.000035481 -0.000058954 0.000646375 9 1 0.000059176 0.000686407 -0.000057264 10 6 0.000919583 0.000035831 -0.000253589 11 1 -0.000305642 -0.000018394 -0.000744750 12 6 0.000017325 0.000310104 0.000121380 13 1 -0.000861649 -0.000218832 -0.000159237 14 1 0.000088391 -0.000171820 0.000697265 15 1 0.000402029 -0.000464199 -0.000251532 16 8 -0.000041973 -0.001152187 0.000162343 17 8 0.002607246 0.000243730 -0.001251116 18 1 -0.001135060 0.000385294 0.001636388 19 8 -0.000031675 -0.001169481 0.000788394 20 8 -0.000006587 0.001011831 -0.000512891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607246 RMS 0.000642927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958821 RMS 0.000513594 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-04 DEPred=-3.00D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 7.9830D-01 3.1486D-01 Trust test= 7.40D-01 RLast= 1.05D-01 DXMaxT set to 4.75D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00352 0.00410 0.00497 0.00510 Eigenvalues --- 0.00580 0.01151 0.03333 0.03662 0.04345 Eigenvalues --- 0.04833 0.04870 0.05020 0.05623 0.05703 Eigenvalues --- 0.05720 0.05835 0.07440 0.08011 0.08633 Eigenvalues --- 0.12449 0.15468 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16052 0.17076 0.17194 Eigenvalues --- 0.19026 0.20012 0.22168 0.24648 0.25142 Eigenvalues --- 0.29190 0.29571 0.30079 0.30497 0.33861 Eigenvalues --- 0.33936 0.34062 0.34111 0.34134 0.34169 Eigenvalues --- 0.34225 0.34298 0.34359 0.34509 0.36320 Eigenvalues --- 0.37503 0.40915 0.54003 0.59668 RFO step: Lambda=-1.06403770D-04 EMin= 3.23658552D-03 Quartic linear search produced a step of -0.19831. Iteration 1 RMS(Cart)= 0.02006341 RMS(Int)= 0.00036811 Iteration 2 RMS(Cart)= 0.00039720 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 0.00067 0.00046 0.00082 0.00128 2.05864 R2 2.05941 0.00073 0.00034 0.00118 0.00152 2.06093 R3 2.05516 0.00070 0.00031 0.00112 0.00144 2.05660 R4 2.86456 0.00137 -0.00024 0.00434 0.00410 2.86866 R5 2.06551 0.00086 0.00020 0.00173 0.00193 2.06744 R6 2.87480 -0.00005 -0.00034 0.00077 0.00044 2.87523 R7 2.69612 0.00001 0.00059 -0.00084 -0.00025 2.69586 R8 2.06302 0.00065 0.00028 0.00109 0.00137 2.06439 R9 2.05828 0.00066 0.00042 0.00085 0.00126 2.05954 R10 2.87433 0.00071 -0.00038 0.00293 0.00254 2.87687 R11 2.05981 0.00077 0.00017 0.00155 0.00172 2.06153 R12 2.85248 0.00067 -0.00032 0.00257 0.00225 2.85473 R13 2.77092 -0.00004 0.00132 -0.00230 -0.00098 2.76994 R14 2.05183 0.00089 0.00054 0.00113 0.00167 2.05350 R15 2.05834 0.00070 0.00035 0.00108 0.00143 2.05978 R16 2.05564 0.00065 0.00035 0.00097 0.00132 2.05696 R17 2.69450 -0.00150 0.00300 -0.00841 -0.00541 2.68909 R18 1.81439 0.00196 0.00084 0.00158 0.00242 1.81681 R19 2.45134 0.00110 0.00218 -0.00238 -0.00020 2.45114 A1 1.89434 -0.00013 0.00020 -0.00071 -0.00051 1.89383 A2 1.88395 -0.00015 0.00054 -0.00201 -0.00147 1.88247 A3 1.92295 0.00019 -0.00015 0.00133 0.00118 1.92413 A4 1.90389 -0.00014 -0.00005 -0.00081 -0.00086 1.90303 A5 1.92709 0.00018 0.00036 0.00035 0.00071 1.92780 A6 1.93068 0.00005 -0.00088 0.00173 0.00086 1.93153 A7 1.91818 -0.00030 0.00092 -0.00038 0.00055 1.91873 A8 1.95422 0.00063 0.00061 0.00079 0.00141 1.95563 A9 1.94707 0.00057 -0.00018 0.00231 0.00213 1.94921 A10 1.90996 0.00011 0.00076 -0.00042 0.00035 1.91031 A11 1.87868 0.00021 0.00027 0.00024 0.00051 1.87919 A12 1.85315 -0.00126 -0.00249 -0.00265 -0.00514 1.84801 A13 1.91479 0.00020 0.00009 -0.00176 -0.00168 1.91312 A14 1.86217 0.00021 0.00044 0.00128 0.00172 1.86388 A15 2.00461 -0.00087 -0.00149 -0.00052 -0.00201 2.00260 A16 1.87902 -0.00015 0.00040 -0.00037 0.00003 1.87905 A17 1.92393 0.00017 0.00000 -0.00143 -0.00143 1.92250 A18 1.87393 0.00049 0.00070 0.00302 0.00373 1.87766 A19 1.92097 0.00007 0.00064 -0.00227 -0.00164 1.91933 A20 2.02225 -0.00054 -0.00016 -0.00256 -0.00272 2.01953 A21 1.89738 0.00010 -0.00098 0.00262 0.00165 1.89903 A22 1.94253 0.00012 0.00070 -0.00178 -0.00109 1.94144 A23 1.83725 0.00004 0.00056 0.00171 0.00227 1.83952 A24 1.83159 0.00027 -0.00083 0.00316 0.00234 1.83393 A25 1.91047 -0.00028 -0.00085 -0.00002 -0.00086 1.90961 A26 1.92542 0.00027 0.00031 0.00091 0.00122 1.92664 A27 1.93015 0.00016 -0.00014 0.00127 0.00112 1.93127 A28 1.89223 -0.00004 0.00027 -0.00105 -0.00078 1.89144 A29 1.90628 0.00003 0.00025 -0.00064 -0.00039 1.90589 A30 1.89877 -0.00014 0.00017 -0.00052 -0.00035 1.89841 A31 1.89124 -0.00144 -0.00469 0.00452 -0.00018 1.89107 A32 1.77421 -0.00081 -0.00538 0.00633 0.00095 1.77516 A33 1.96257 -0.00052 -0.00329 0.00481 0.00152 1.96409 D1 -1.02573 0.00007 0.00042 0.00127 0.00170 -1.02404 D2 1.10083 0.00043 0.00247 0.00101 0.00348 1.10431 D3 -3.10815 -0.00037 -0.00041 -0.00025 -0.00066 -3.10882 D4 -3.11803 0.00000 0.00004 0.00108 0.00112 -3.11691 D5 -0.99147 0.00036 0.00208 0.00082 0.00290 -0.98856 D6 1.08274 -0.00043 -0.00080 -0.00045 -0.00124 1.08149 D7 1.05593 0.00003 0.00044 0.00072 0.00116 1.05709 D8 -3.10070 0.00039 0.00249 0.00046 0.00294 -3.09775 D9 -1.02650 -0.00040 -0.00039 -0.00081 -0.00120 -1.02770 D10 1.13370 0.00006 -0.00450 -0.01229 -0.01678 1.11691 D11 -0.89700 0.00002 -0.00525 -0.01166 -0.01691 -0.91391 D12 -2.97119 -0.00021 -0.00554 -0.01602 -0.02157 -2.99275 D13 -3.01822 0.00018 -0.00237 -0.01253 -0.01490 -3.03312 D14 1.23427 0.00015 -0.00312 -0.01190 -0.01502 1.21925 D15 -0.83992 -0.00009 -0.00342 -0.01627 -0.01968 -0.85960 D16 -0.99522 -0.00019 -0.00301 -0.01386 -0.01687 -1.01209 D17 -3.02592 -0.00022 -0.00376 -0.01323 -0.01699 -3.04291 D18 1.18308 -0.00046 -0.00405 -0.01760 -0.02165 1.16143 D19 1.24050 -0.00002 0.00105 0.00184 0.00289 1.24339 D20 -0.86520 -0.00014 -0.00016 0.00075 0.00059 -0.86460 D21 -2.90922 0.00026 0.00008 0.00246 0.00254 -2.90669 D22 0.73301 0.00009 0.00424 0.01552 0.01975 0.75277 D23 -1.48985 0.00031 0.00283 0.02212 0.02495 -1.46490 D24 2.73690 0.00023 0.00470 0.01779 0.02249 2.75940 D25 2.90651 -0.00018 0.00322 0.01159 0.01481 2.92133 D26 0.68365 0.00004 0.00182 0.01819 0.02001 0.70366 D27 -1.37278 -0.00003 0.00369 0.01387 0.01756 -1.35522 D28 -1.33457 0.00001 0.00410 0.01211 0.01622 -1.31836 D29 2.72575 0.00023 0.00270 0.01872 0.02141 2.74716 D30 0.66932 0.00015 0.00457 0.01439 0.01896 0.68827 D31 1.08733 -0.00011 0.00014 -0.00529 -0.00515 1.08218 D32 -0.99343 -0.00005 0.00015 -0.00454 -0.00440 -0.99782 D33 -3.09481 -0.00015 -0.00018 -0.00530 -0.00548 -3.10029 D34 -1.12475 0.00014 -0.00124 0.00164 0.00040 -1.12435 D35 3.07767 0.00020 -0.00124 0.00239 0.00115 3.07883 D36 0.97629 0.00010 -0.00156 0.00163 0.00007 0.97636 D37 -3.10331 -0.00011 -0.00177 -0.00125 -0.00301 -3.10632 D38 1.09912 -0.00005 -0.00176 -0.00049 -0.00226 1.09686 D39 -1.00226 -0.00015 -0.00209 -0.00125 -0.00334 -1.00560 D40 -1.19355 -0.00008 0.00202 0.01109 0.01311 -1.18044 D41 0.86417 0.00008 0.00258 0.01063 0.01321 0.87738 D42 2.91582 0.00035 0.00324 0.01080 0.01405 2.92987 D43 -1.97898 0.00049 -0.00385 0.07827 0.07441 -1.90457 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.059777 0.001800 NO RMS Displacement 0.020089 0.001200 NO Predicted change in Energy=-6.674972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.551904 2.639323 0.053937 2 6 0 -1.979860 1.682900 0.352040 3 1 0 -2.041091 1.655239 1.440566 4 1 0 -2.984725 1.623469 -0.061626 5 6 0 -1.121135 0.540698 -0.160194 6 1 0 -1.044870 0.591194 -1.250409 7 6 0 0.273984 0.558286 0.446700 8 1 0 0.206835 0.397031 1.525072 9 1 0 0.674526 1.559109 0.286331 10 6 0 1.250434 -0.432406 -0.171931 11 1 0 1.151814 -0.423730 -1.258346 12 6 0 1.188221 -1.840399 0.371920 13 1 0 0.205618 -2.260565 0.174956 14 1 0 1.351419 -1.838758 1.449618 15 1 0 1.945657 -2.466565 -0.096086 16 8 0 -1.677435 -0.729047 0.176608 17 8 0 -2.841701 -0.932505 -0.615879 18 1 0 -3.540490 -0.850467 0.039316 19 8 0 2.618009 0.020623 0.098330 20 8 0 2.911178 1.117794 -0.528330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089385 0.000000 3 H 1.769313 1.090598 0.000000 4 H 1.760196 1.088303 1.774270 0.000000 5 C 2.153055 1.518031 2.156608 2.157562 0.000000 6 H 2.480571 2.152643 3.060391 2.498366 1.094045 7 C 2.796220 2.520621 2.747845 3.465861 1.521509 8 H 3.207066 2.794834 2.577480 3.769325 2.150411 9 H 2.485530 2.658083 2.952300 3.676320 2.112095 10 C 4.164088 3.896648 4.218121 4.709072 2.563476 11 H 4.291208 4.103488 4.669141 4.768030 2.702287 12 C 5.260923 4.738224 4.877494 5.440572 3.359448 13 H 5.206961 4.512050 4.688603 5.031897 3.117639 14 H 5.516377 4.970329 4.870033 5.750914 3.790360 15 H 6.190762 5.729621 5.936728 6.406109 4.295690 16 O 3.372940 2.437155 2.722987 2.701869 1.426589 17 O 3.856188 2.918900 3.400935 2.619285 2.310480 18 H 4.016631 2.991874 3.238868 2.537602 2.797932 19 O 4.924198 4.895705 5.116716 5.829693 3.783981 20 O 4.751124 5.001664 5.356339 5.935923 4.090001 6 7 8 9 10 6 H 0.000000 7 C 2.149567 0.000000 8 H 3.050862 1.092427 0.000000 9 H 2.500950 1.089862 1.761714 0.000000 10 C 2.734829 1.522376 2.157981 2.123159 0.000000 11 H 2.419825 2.154558 3.051893 2.558414 1.090917 12 C 3.678490 2.568095 2.701661 3.439166 1.510659 13 H 3.424605 2.832745 2.980878 3.849960 2.134043 14 H 4.351668 2.812922 2.512871 3.654712 2.148824 15 H 4.430079 3.498404 3.721806 4.238876 2.151021 16 O 2.044395 2.353340 2.576214 3.283202 2.963425 17 O 2.439854 3.613727 3.955364 4.402950 4.146415 18 H 3.157514 4.086657 4.219736 4.861423 4.813767 19 O 3.944785 2.429999 2.826842 2.485842 1.465789 20 O 4.055739 2.866797 3.471228 2.420959 2.299611 11 12 13 14 15 11 H 0.000000 12 C 2.160103 0.000000 13 H 2.514678 1.086666 0.000000 14 H 3.061897 1.089986 1.765090 0.000000 15 H 2.480768 1.088496 1.773029 1.771006 0.000000 16 O 3.186998 3.079810 2.427229 3.467847 4.027421 17 O 4.076735 4.247386 3.416916 4.761284 5.053941 18 H 4.887100 4.842654 4.005010 5.186179 5.720832 19 O 2.046399 2.362742 3.321043 2.624410 2.583789 20 O 2.450425 3.539765 4.384972 3.884112 3.737205 16 17 18 19 20 16 O 0.000000 17 O 1.423006 0.000000 18 H 1.872049 0.961414 0.000000 19 O 4.361074 5.588110 6.220080 0.000000 20 O 4.996311 6.107945 6.769069 1.297087 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.536016 -2.656612 0.041176 2 6 0 1.970788 -1.703640 0.340468 3 1 0 2.033880 -1.678511 1.428949 4 1 0 2.975387 -1.650089 -0.074644 5 6 0 1.118895 -0.554753 -0.168213 6 1 0 1.040614 -0.602615 -1.258403 7 6 0 -0.275373 -0.564244 0.440815 8 1 0 -0.205489 -0.405544 1.519392 9 1 0 -0.682813 -1.562066 0.279127 10 6 0 -1.246160 0.434126 -0.174373 11 1 0 -1.149276 0.426914 -1.260955 12 6 0 -1.173739 1.840611 0.372111 13 1 0 -0.188667 2.254615 0.174435 14 1 0 -1.335283 1.837953 1.450056 15 1 0 -1.927712 2.472714 -0.093501 16 8 0 1.684152 0.710603 0.170188 17 8 0 2.848522 0.907856 -0.623713 18 1 0 3.547760 0.819894 0.030234 19 8 0 -2.616302 -0.010322 0.097134 20 8 0 -2.917732 -1.104293 -0.531197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7501309 0.8670080 0.7095936 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 492.3632129000 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 = 492.3514868632 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002354 -0.000754 0.000649 Ang= -0.29 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) = -497.865675168 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000048036 0.000152534 -0.000109403 2 6 0.000266661 -0.000303020 0.000172629 3 1 -0.000053696 0.000008647 0.000192728 4 1 -0.000264159 0.000090787 -0.000178117 5 6 0.000367888 0.000061197 -0.000389230 6 1 -0.000098514 0.000075061 -0.000157000 7 6 -0.000041944 0.000036024 0.000318617 8 1 0.000094042 -0.000017078 0.000233284 9 1 0.000139149 0.000182684 -0.000044921 10 6 -0.000105313 0.000089802 -0.000414069 11 1 -0.000060212 0.000016838 -0.000255493 12 6 0.000242370 0.000060553 0.000061331 13 1 0.000007261 0.000043755 -0.000044808 14 1 0.000046822 -0.000028128 0.000206524 15 1 0.000223036 -0.000071427 -0.000068897 16 8 -0.000356837 -0.000000459 0.000122884 17 8 0.000447559 -0.000065863 -0.000552830 18 1 -0.000653413 0.000000807 0.000562984 19 8 -0.000169995 -0.001359743 0.001045114 20 8 -0.000078739 0.001027029 -0.000701326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359743 RMS 0.000348527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189435 RMS 0.000252359 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.87D-05 DEPred=-6.67D-05 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 7.9830D-01 3.4019D-01 Trust test= 7.30D-01 RLast= 1.13D-01 DXMaxT set to 4.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00324 0.00378 0.00408 0.00496 0.00565 Eigenvalues --- 0.00573 0.01162 0.03472 0.03987 0.04366 Eigenvalues --- 0.04829 0.04870 0.04992 0.05616 0.05689 Eigenvalues --- 0.05711 0.05838 0.07601 0.07960 0.08645 Eigenvalues --- 0.12417 0.15431 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16023 0.16152 0.17081 0.17195 Eigenvalues --- 0.19467 0.20619 0.23038 0.23673 0.26690 Eigenvalues --- 0.28828 0.29208 0.30172 0.30746 0.33869 Eigenvalues --- 0.33908 0.34053 0.34111 0.34127 0.34165 Eigenvalues --- 0.34191 0.34231 0.34323 0.34564 0.35335 Eigenvalues --- 0.37415 0.40902 0.52627 0.60300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.14845924D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76291 0.23709 Iteration 1 RMS(Cart)= 0.01061619 RMS(Int)= 0.00002826 Iteration 2 RMS(Cart)= 0.00004923 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00018 -0.00030 0.00093 0.00063 2.05927 R2 2.06093 0.00019 -0.00036 0.00103 0.00067 2.06160 R3 2.05660 0.00031 -0.00034 0.00121 0.00087 2.05747 R4 2.86866 -0.00001 -0.00097 0.00148 0.00051 2.86917 R5 2.06744 0.00015 -0.00046 0.00108 0.00062 2.06807 R6 2.87523 0.00041 -0.00010 0.00103 0.00093 2.87616 R7 2.69586 0.00031 0.00006 0.00052 0.00058 2.69644 R8 2.06439 0.00023 -0.00033 0.00103 0.00070 2.06509 R9 2.05954 0.00023 -0.00030 0.00101 0.00071 2.06025 R10 2.87687 0.00028 -0.00060 0.00154 0.00093 2.87781 R11 2.06153 0.00026 -0.00041 0.00121 0.00080 2.06233 R12 2.85473 0.00003 -0.00053 0.00085 0.00032 2.85505 R13 2.76994 -0.00027 0.00023 -0.00071 -0.00048 2.76946 R14 2.05350 -0.00002 -0.00040 0.00070 0.00031 2.05381 R15 2.05978 0.00021 -0.00034 0.00103 0.00069 2.06047 R16 2.05696 0.00023 -0.00031 0.00101 0.00070 2.05766 R17 2.68909 0.00017 0.00128 -0.00126 0.00002 2.68911 R18 1.81681 0.00086 -0.00057 0.00219 0.00161 1.81842 R19 2.45114 0.00119 0.00005 0.00162 0.00167 2.45280 A1 1.89383 0.00001 0.00012 0.00003 0.00015 1.89398 A2 1.88247 -0.00007 0.00035 -0.00115 -0.00080 1.88167 A3 1.92413 -0.00006 -0.00028 0.00004 -0.00024 1.92389 A4 1.90303 -0.00002 0.00020 -0.00017 0.00003 1.90306 A5 1.92780 0.00007 -0.00017 0.00084 0.00067 1.92847 A6 1.93153 0.00006 -0.00020 0.00036 0.00015 1.93169 A7 1.91873 0.00005 -0.00013 -0.00041 -0.00054 1.91820 A8 1.95563 -0.00031 -0.00033 -0.00065 -0.00099 1.95464 A9 1.94921 -0.00024 -0.00051 -0.00053 -0.00104 1.94817 A10 1.91031 0.00009 -0.00008 0.00114 0.00105 1.91136 A11 1.87919 0.00000 -0.00012 0.00113 0.00101 1.88020 A12 1.84801 0.00044 0.00122 -0.00057 0.00065 1.84866 A13 1.91312 0.00000 0.00040 0.00121 0.00161 1.91473 A14 1.86388 -0.00020 -0.00041 -0.00111 -0.00151 1.86237 A15 2.00260 0.00048 0.00048 0.00069 0.00116 2.00376 A16 1.87905 0.00006 -0.00001 -0.00046 -0.00047 1.87858 A17 1.92250 -0.00014 0.00034 0.00027 0.00060 1.92310 A18 1.87766 -0.00024 -0.00088 -0.00077 -0.00165 1.87601 A19 1.91933 -0.00015 0.00039 0.00007 0.00045 1.91979 A20 2.01953 0.00059 0.00065 0.00084 0.00148 2.02101 A21 1.89903 -0.00029 -0.00039 -0.00177 -0.00216 1.89687 A22 1.94144 -0.00007 0.00026 0.00097 0.00123 1.94266 A23 1.83952 0.00019 -0.00054 0.00119 0.00066 1.84018 A24 1.83393 -0.00031 -0.00056 -0.00141 -0.00196 1.83197 A25 1.90961 -0.00006 0.00021 -0.00070 -0.00050 1.90911 A26 1.92664 0.00006 -0.00029 0.00078 0.00049 1.92713 A27 1.93127 -0.00007 -0.00027 0.00001 -0.00025 1.93102 A28 1.89144 0.00003 0.00019 0.00000 0.00019 1.89163 A29 1.90589 0.00007 0.00009 0.00020 0.00029 1.90618 A30 1.89841 -0.00001 0.00008 -0.00029 -0.00021 1.89820 A31 1.89107 0.00024 0.00004 -0.00031 -0.00027 1.89080 A32 1.77516 0.00009 -0.00023 -0.00027 -0.00050 1.77466 A33 1.96409 -0.00090 -0.00036 -0.00253 -0.00289 1.96119 D1 -1.02404 0.00000 -0.00040 -0.00161 -0.00201 -1.02605 D2 1.10431 -0.00006 -0.00082 -0.00089 -0.00172 1.10259 D3 -3.10882 0.00012 0.00016 -0.00242 -0.00226 -3.11108 D4 -3.11691 -0.00003 -0.00027 -0.00221 -0.00248 -3.11939 D5 -0.98856 -0.00009 -0.00069 -0.00150 -0.00218 -0.99075 D6 1.08149 0.00009 0.00029 -0.00302 -0.00273 1.07877 D7 1.05709 -0.00008 -0.00028 -0.00279 -0.00306 1.05402 D8 -3.09775 -0.00014 -0.00070 -0.00207 -0.00277 -3.10052 D9 -1.02770 0.00004 0.00028 -0.00360 -0.00331 -1.03101 D10 1.11691 -0.00006 0.00398 0.00233 0.00631 1.12322 D11 -0.91391 -0.00002 0.00401 0.00285 0.00686 -0.90704 D12 -2.99275 0.00012 0.00511 0.00417 0.00929 -2.98346 D13 -3.03312 -0.00014 0.00353 0.00217 0.00570 -3.02742 D14 1.21925 -0.00011 0.00356 0.00269 0.00625 1.22550 D15 -0.85960 0.00004 0.00467 0.00401 0.00868 -0.85092 D16 -1.01209 0.00014 0.00400 0.00374 0.00774 -1.00435 D17 -3.04291 0.00017 0.00403 0.00426 0.00829 -3.03461 D18 1.16143 0.00031 0.00513 0.00559 0.01072 1.17215 D19 1.24339 -0.00001 -0.00069 -0.00244 -0.00313 1.24026 D20 -0.86460 0.00007 -0.00014 -0.00236 -0.00250 -0.86710 D21 -2.90669 -0.00025 -0.00060 -0.00393 -0.00453 -2.91122 D22 0.75277 -0.00010 -0.00468 -0.00658 -0.01126 0.74150 D23 -1.46490 -0.00036 -0.00592 -0.00866 -0.01458 -1.47948 D24 2.75940 -0.00012 -0.00533 -0.00611 -0.01144 2.74795 D25 2.92133 0.00016 -0.00351 -0.00423 -0.00774 2.91359 D26 0.70366 -0.00010 -0.00474 -0.00631 -0.01105 0.69261 D27 -1.35522 0.00014 -0.00416 -0.00376 -0.00792 -1.36314 D28 -1.31836 0.00002 -0.00384 -0.00507 -0.00892 -1.32727 D29 2.74716 -0.00024 -0.00508 -0.00715 -0.01223 2.73493 D30 0.68827 0.00000 -0.00449 -0.00460 -0.00910 0.67918 D31 1.08218 0.00019 0.00122 0.00298 0.00421 1.08639 D32 -0.99782 0.00016 0.00104 0.00294 0.00398 -0.99384 D33 -3.10029 0.00018 0.00130 0.00279 0.00409 -3.09620 D34 -1.12435 -0.00004 -0.00009 0.00133 0.00123 -1.12312 D35 3.07883 -0.00007 -0.00027 0.00129 0.00101 3.07984 D36 0.97636 -0.00004 -0.00002 0.00114 0.00112 0.97748 D37 -3.10632 -0.00006 0.00071 0.00025 0.00096 -3.10536 D38 1.09686 -0.00009 0.00054 0.00021 0.00074 1.09760 D39 -1.00560 -0.00006 0.00079 0.00006 0.00085 -1.00476 D40 -1.18044 0.00021 -0.00311 0.00814 0.00504 -1.17540 D41 0.87738 -0.00001 -0.00313 0.00798 0.00485 0.88223 D42 2.92987 -0.00014 -0.00333 0.00898 0.00564 2.93551 D43 -1.90457 -0.00012 -0.01764 0.01541 -0.00223 -1.90680 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.032453 0.001800 NO RMS Displacement 0.010627 0.001200 NO Predicted change in Energy=-1.545188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.542243 2.640024 0.052463 2 6 0 -1.977258 1.685798 0.348604 3 1 0 -2.043622 1.658218 1.437185 4 1 0 -2.981027 1.633205 -0.069834 5 6 0 -1.123150 0.538652 -0.161097 6 1 0 -1.044443 0.588607 -1.251495 7 6 0 0.270611 0.550355 0.450276 8 1 0 0.201602 0.383854 1.528109 9 1 0 0.672169 1.552114 0.295861 10 6 0 1.249677 -0.436090 -0.172209 11 1 0 1.147513 -0.427975 -1.258725 12 6 0 1.200470 -1.844134 0.373308 13 1 0 0.220733 -2.272379 0.178590 14 1 0 1.366144 -1.840521 1.450993 15 1 0 1.962435 -2.464420 -0.096035 16 8 0 -1.687878 -0.727583 0.176192 17 8 0 -2.853982 -0.922872 -0.615670 18 1 0 -3.552012 -0.837991 0.041224 19 8 0 2.614739 0.025638 0.094648 20 8 0 2.894004 1.128725 -0.529796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089717 0.000000 3 H 1.769965 1.090951 0.000000 4 H 1.760324 1.088765 1.774953 0.000000 5 C 2.153372 1.518302 2.157592 2.158259 0.000000 6 H 2.481214 2.152740 3.061279 2.497572 1.094375 7 C 2.794889 2.520413 2.749004 3.466443 1.522000 8 H 3.210736 2.798879 2.583274 3.774047 2.152289 9 H 2.479195 2.653321 2.947779 3.672349 2.111655 10 C 4.160261 3.897020 4.221622 4.710766 2.565259 11 H 4.285629 4.100700 4.669419 4.765162 2.700938 12 C 5.266221 4.749630 4.891057 5.456480 3.370826 13 H 5.220698 4.530699 4.707543 5.056339 3.134215 14 H 5.521764 4.982823 4.885475 5.768672 3.802089 15 H 6.193558 5.739616 5.949404 6.420984 4.306218 16 O 3.373025 2.436776 2.721894 2.702977 1.426897 17 O 3.855034 2.916098 3.396015 2.616793 2.310512 18 H 4.016950 2.990627 3.233421 2.538734 2.799188 19 O 4.910936 4.889485 5.115472 5.824424 3.781587 20 O 4.722641 4.981075 5.341304 5.914563 4.076966 6 7 8 9 10 6 H 0.000000 7 C 2.151013 0.000000 8 H 3.052991 1.092799 0.000000 9 H 2.503880 1.090236 1.762016 0.000000 10 C 2.734566 1.522870 2.159132 2.122631 0.000000 11 H 2.416230 2.155637 3.052910 2.561922 1.091339 12 C 3.687526 2.569852 2.700969 3.437965 1.510826 13 H 3.439630 2.836218 2.979454 3.852830 2.133950 14 H 4.360624 2.813879 2.511961 3.650466 2.149599 15 H 4.438173 3.499942 3.721699 4.236853 2.151267 16 O 2.045643 2.354555 2.575482 3.283468 2.972471 17 O 2.441981 3.615206 3.954733 4.403428 4.156156 18 H 3.161362 4.087454 4.218217 4.860159 4.823204 19 O 3.939372 2.428319 2.829550 2.478749 1.465537 20 O 4.040290 2.859588 3.469702 2.407804 2.297896 11 12 13 14 15 11 H 0.000000 12 C 2.161444 0.000000 13 H 2.515277 1.086828 0.000000 14 H 3.063602 1.090352 1.765638 0.000000 15 H 2.482550 1.088865 1.773647 1.771471 0.000000 16 O 3.191895 3.102917 2.455442 3.491533 4.051604 17 O 4.082941 4.273802 3.450491 4.787759 5.083725 18 H 4.893211 4.869157 4.038557 5.213519 5.750933 19 O 2.046982 2.360900 3.319517 2.623205 2.581133 20 O 2.450486 3.538579 4.383571 3.882564 3.737200 16 17 18 19 20 16 O 0.000000 17 O 1.423018 0.000000 18 H 1.872272 0.962268 0.000000 19 O 4.368810 5.595635 6.227160 0.000000 20 O 4.993790 6.103750 6.763517 1.297968 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.526181 -2.653564 0.047864 2 6 0 1.966625 -1.701506 0.342955 3 1 0 2.034245 -1.673595 1.431450 4 1 0 2.970235 -1.654577 -0.076536 5 6 0 1.118181 -0.550103 -0.166610 6 1 0 1.038096 -0.600323 -1.256895 7 6 0 -0.274999 -0.553922 0.446185 8 1 0 -0.203998 -0.387114 1.523842 9 1 0 -0.682097 -1.553604 0.292816 10 6 0 -1.249379 0.437383 -0.175933 11 1 0 -1.148367 0.428032 -1.262547 12 6 0 -1.192043 1.845486 0.368636 13 1 0 -0.210215 2.268331 0.172651 14 1 0 -1.356636 1.843445 1.446491 15 1 0 -1.951138 2.469566 -0.100328 16 8 0 1.690055 0.713289 0.169299 17 8 0 2.856385 0.901800 -0.623871 18 1 0 3.554618 0.813581 0.032368 19 8 0 -2.616632 -0.016826 0.092604 20 8 0 -2.902463 -1.118789 -0.530854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7442174 0.8666489 0.7090489 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 492.1657004506 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 = 492.1539874118 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001503 0.000534 -0.000817 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865686093 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013425 -0.000024805 -0.000015758 2 6 0.000063538 -0.000075421 0.000050780 3 1 0.000007797 -0.000014656 -0.000043816 4 1 0.000008832 0.000048424 -0.000023885 5 6 0.000215818 0.000097915 0.000041605 6 1 -0.000034407 -0.000012250 0.000082575 7 6 -0.000196724 0.000084786 0.000041034 8 1 -0.000031624 -0.000035906 -0.000072569 9 1 0.000030123 -0.000080034 -0.000002458 10 6 -0.000041658 0.000075207 0.000050592 11 1 -0.000027974 -0.000057018 0.000070317 12 6 -0.000059092 0.000063294 0.000011677 13 1 -0.000093442 -0.000000915 -0.000023403 14 1 -0.000007073 0.000031414 -0.000058978 15 1 -0.000023476 0.000032483 -0.000001540 16 8 0.000196567 -0.000037423 -0.000015224 17 8 -0.000154297 -0.000060210 0.000034426 18 1 -0.000048372 -0.000064183 -0.000054707 19 8 -0.000024106 -0.000388018 0.000190151 20 8 0.000232995 0.000417317 -0.000260820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417317 RMS 0.000111886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530740 RMS 0.000117829 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-05 DEPred=-1.55D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 7.9830D-01 1.3002D-01 Trust test= 7.07D-01 RLast= 4.33D-02 DXMaxT set to 4.75D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00323 0.00402 0.00435 0.00508 0.00572 Eigenvalues --- 0.00643 0.01150 0.03491 0.04131 0.04431 Eigenvalues --- 0.04859 0.04882 0.04906 0.05592 0.05668 Eigenvalues --- 0.05712 0.05841 0.07600 0.08079 0.08635 Eigenvalues --- 0.12457 0.15090 0.15995 0.16000 0.16000 Eigenvalues --- 0.16002 0.16075 0.16167 0.17139 0.17181 Eigenvalues --- 0.19630 0.20698 0.22737 0.24961 0.27590 Eigenvalues --- 0.29152 0.30056 0.30810 0.32058 0.33835 Eigenvalues --- 0.33943 0.34060 0.34074 0.34126 0.34135 Eigenvalues --- 0.34188 0.34235 0.34452 0.34989 0.36476 Eigenvalues --- 0.37744 0.41451 0.50552 0.58368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.44936402D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71002 0.23651 0.05347 Iteration 1 RMS(Cart)= 0.00500327 RMS(Int)= 0.00002478 Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 -0.00002 -0.00025 0.00031 0.00006 2.05932 R2 2.06160 -0.00004 -0.00027 0.00029 0.00002 2.06161 R3 2.05747 0.00000 -0.00033 0.00048 0.00015 2.05762 R4 2.86917 -0.00010 -0.00037 0.00014 -0.00023 2.86894 R5 2.06807 -0.00008 -0.00028 0.00020 -0.00008 2.06799 R6 2.87616 -0.00024 -0.00029 -0.00011 -0.00040 2.87576 R7 2.69644 0.00014 -0.00016 0.00051 0.00035 2.69679 R8 2.06509 -0.00006 -0.00028 0.00027 -0.00001 2.06508 R9 2.06025 -0.00006 -0.00027 0.00027 0.00000 2.06025 R10 2.87781 -0.00014 -0.00041 0.00020 -0.00020 2.87760 R11 2.06233 -0.00007 -0.00032 0.00032 -0.00001 2.06232 R12 2.85505 -0.00014 -0.00021 -0.00010 -0.00032 2.85473 R13 2.76946 0.00019 0.00019 0.00010 0.00029 2.76975 R14 2.05381 0.00009 -0.00018 0.00038 0.00020 2.05401 R15 2.06047 -0.00006 -0.00028 0.00027 0.00000 2.06046 R16 2.05766 -0.00003 -0.00027 0.00032 0.00005 2.05771 R17 2.68911 0.00019 0.00028 0.00018 0.00047 2.68958 R18 1.81842 -0.00001 -0.00060 0.00087 0.00028 1.81870 R19 2.45280 0.00053 -0.00047 0.00142 0.00094 2.45375 A1 1.89398 0.00002 -0.00002 0.00016 0.00014 1.89413 A2 1.88167 -0.00003 0.00031 -0.00067 -0.00036 1.88131 A3 1.92389 -0.00002 0.00001 -0.00024 -0.00023 1.92366 A4 1.90306 0.00001 0.00004 0.00012 0.00016 1.90322 A5 1.92847 -0.00002 -0.00023 0.00035 0.00011 1.92858 A6 1.93169 0.00004 -0.00009 0.00025 0.00016 1.93185 A7 1.91820 -0.00003 0.00013 -0.00009 0.00004 1.91824 A8 1.95464 0.00003 0.00021 -0.00032 -0.00011 1.95452 A9 1.94817 0.00013 0.00019 0.00007 0.00025 1.94842 A10 1.91136 0.00004 -0.00032 0.00072 0.00040 1.91176 A11 1.88020 -0.00001 -0.00032 0.00032 0.00000 1.88020 A12 1.84866 -0.00016 0.00009 -0.00067 -0.00058 1.84808 A13 1.91473 0.00006 -0.00038 0.00018 -0.00020 1.91453 A14 1.86237 0.00018 0.00035 0.00057 0.00092 1.86329 A15 2.00376 -0.00036 -0.00023 -0.00082 -0.00105 2.00272 A16 1.87858 -0.00004 0.00013 0.00028 0.00042 1.87900 A17 1.92310 0.00009 -0.00010 -0.00016 -0.00026 1.92285 A18 1.87601 0.00009 0.00028 0.00003 0.00031 1.87632 A19 1.91979 0.00008 -0.00004 0.00019 0.00014 1.91993 A20 2.02101 -0.00032 -0.00028 -0.00058 -0.00086 2.02015 A21 1.89687 0.00024 0.00054 0.00035 0.00089 1.89776 A22 1.94266 0.00004 -0.00030 -0.00012 -0.00042 1.94224 A23 1.84018 -0.00007 -0.00031 0.00077 0.00046 1.84064 A24 1.83197 0.00004 0.00044 -0.00049 -0.00005 1.83192 A25 1.90911 -0.00004 0.00019 -0.00049 -0.00030 1.90881 A26 1.92713 -0.00004 -0.00021 0.00013 -0.00008 1.92705 A27 1.93102 -0.00001 0.00001 -0.00011 -0.00010 1.93092 A28 1.89163 0.00003 -0.00001 0.00017 0.00015 1.89179 A29 1.90618 0.00003 -0.00006 0.00028 0.00022 1.90640 A30 1.89820 0.00003 0.00008 0.00004 0.00012 1.89833 A31 1.89080 0.00033 0.00009 0.00063 0.00072 1.89152 A32 1.77466 0.00015 0.00009 0.00030 0.00040 1.77506 A33 1.96119 0.00026 0.00076 -0.00078 -0.00002 1.96118 D1 -1.02605 0.00000 0.00049 -0.00204 -0.00154 -1.02759 D2 1.10259 0.00005 0.00031 -0.00140 -0.00109 1.10150 D3 -3.11108 -0.00005 0.00069 -0.00242 -0.00173 -3.11282 D4 -3.11939 0.00000 0.00066 -0.00231 -0.00165 -3.12104 D5 -0.99075 0.00005 0.00048 -0.00167 -0.00119 -0.99194 D6 1.07877 -0.00005 0.00086 -0.00269 -0.00184 1.07693 D7 1.05402 -0.00002 0.00083 -0.00286 -0.00203 1.05199 D8 -3.10052 0.00003 0.00065 -0.00222 -0.00158 -3.10210 D9 -1.03101 -0.00007 0.00102 -0.00325 -0.00222 -1.03323 D10 1.12322 0.00006 -0.00093 -0.00166 -0.00259 1.12063 D11 -0.90704 -0.00002 -0.00109 -0.00240 -0.00349 -0.91053 D12 -2.98346 -0.00004 -0.00154 -0.00235 -0.00389 -2.98735 D13 -3.02742 0.00007 -0.00086 -0.00149 -0.00234 -3.02976 D14 1.22550 -0.00002 -0.00101 -0.00222 -0.00324 1.22227 D15 -0.85092 -0.00004 -0.00146 -0.00217 -0.00364 -0.85456 D16 -1.00435 -0.00001 -0.00134 -0.00112 -0.00246 -1.00681 D17 -3.03461 -0.00010 -0.00150 -0.00185 -0.00335 -3.03797 D18 1.17215 -0.00012 -0.00195 -0.00180 -0.00375 1.16840 D19 1.24026 0.00001 0.00075 -0.00120 -0.00045 1.23981 D20 -0.86710 -0.00002 0.00069 -0.00135 -0.00065 -0.86775 D21 -2.91122 0.00002 0.00118 -0.00199 -0.00082 -2.91203 D22 0.74150 0.00001 0.00221 -0.00020 0.00201 0.74351 D23 -1.47948 0.00014 0.00289 0.00028 0.00317 -1.47630 D24 2.74795 0.00011 0.00212 0.00102 0.00314 2.75109 D25 2.91359 -0.00012 0.00145 -0.00071 0.00074 2.91433 D26 0.69261 0.00001 0.00214 -0.00023 0.00190 0.69451 D27 -1.36314 -0.00001 0.00136 0.00051 0.00187 -1.36127 D28 -1.32727 -0.00006 0.00172 -0.00044 0.00128 -1.32600 D29 2.73493 0.00007 0.00240 0.00004 0.00244 2.73737 D30 0.67918 0.00004 0.00162 0.00078 0.00240 0.68158 D31 1.08639 -0.00010 -0.00094 0.00043 -0.00051 1.08587 D32 -0.99384 -0.00009 -0.00092 0.00046 -0.00046 -0.99431 D33 -3.09620 -0.00009 -0.00089 0.00040 -0.00050 -3.09670 D34 -1.12312 0.00002 -0.00038 0.00077 0.00039 -1.12273 D35 3.07984 0.00003 -0.00036 0.00079 0.00043 3.08027 D36 0.97748 0.00002 -0.00033 0.00073 0.00040 0.97788 D37 -3.10536 0.00005 -0.00012 0.00019 0.00007 -3.10529 D38 1.09760 0.00006 -0.00009 0.00021 0.00011 1.09772 D39 -1.00476 0.00006 -0.00007 0.00015 0.00008 -1.00467 D40 -1.17540 -0.00018 -0.00216 -0.00275 -0.00491 -1.18031 D41 0.88223 0.00000 -0.00211 -0.00194 -0.00406 0.87818 D42 2.93551 0.00004 -0.00239 -0.00196 -0.00435 2.93116 D43 -1.90680 -0.00009 -0.00333 -0.01042 -0.01376 -1.92055 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.031077 0.001800 NO RMS Displacement 0.005008 0.001200 NO Predicted change in Energy=-3.310568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.543045 2.641015 0.056101 2 6 0 -1.977464 1.685764 0.349914 3 1 0 -2.044689 1.655693 1.438385 4 1 0 -2.980868 1.633493 -0.069645 5 6 0 -1.121887 0.540755 -0.161763 6 1 0 -1.043777 0.592312 -1.252086 7 6 0 0.271713 0.553552 0.449426 8 1 0 0.202635 0.387831 1.527369 9 1 0 0.674015 1.554835 0.293866 10 6 0 1.249475 -0.434593 -0.172148 11 1 0 1.148004 -0.426819 -1.258728 12 6 0 1.195735 -1.842234 0.373515 13 1 0 0.214797 -2.267501 0.177722 14 1 0 1.360294 -1.838798 1.451371 15 1 0 1.956472 -2.464689 -0.095006 16 8 0 -1.684141 -0.727159 0.174136 17 8 0 -2.851075 -0.924157 -0.616524 18 1 0 -3.548101 -0.854437 0.043425 19 8 0 2.615756 0.023267 0.095973 20 8 0 2.900632 1.123094 -0.532711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089748 0.000000 3 H 1.770089 1.090959 0.000000 4 H 1.760184 1.088844 1.775127 0.000000 5 C 2.153121 1.518180 2.157574 2.158326 0.000000 6 H 2.481492 2.152629 3.061248 2.496907 1.094332 7 C 2.793841 2.520039 2.749268 3.466264 1.521787 8 H 3.207626 2.797116 2.581833 3.773171 2.151955 9 H 2.480257 2.655301 2.951517 3.673758 2.112160 10 C 4.160484 3.896357 4.220738 4.709914 2.564131 11 H 4.287438 4.101133 4.669536 4.765122 2.700359 12 C 5.263191 4.745157 4.885672 5.451704 3.366977 13 H 5.215202 4.523711 4.699575 5.048883 3.128623 14 H 5.517688 4.977587 4.879093 5.763330 3.798118 15 H 6.191741 5.735858 5.944588 6.416624 4.302725 16 O 3.373193 2.437033 2.721452 2.704368 1.427082 17 O 3.856659 2.917000 3.395370 2.618683 2.311464 18 H 4.029714 3.002242 3.241436 2.554277 2.806274 19 O 4.914246 4.891426 5.117288 5.826015 3.782089 20 O 4.732552 4.989133 5.350242 5.921738 4.081346 6 7 8 9 10 6 H 0.000000 7 C 2.151082 0.000000 8 H 3.052986 1.092793 0.000000 9 H 2.503443 1.090235 1.762278 0.000000 10 C 2.734923 1.522762 2.158845 2.122768 0.000000 11 H 2.417142 2.155645 3.052820 2.561673 1.091335 12 C 3.685784 2.568924 2.700150 3.437821 1.510659 13 H 3.436116 2.834679 2.978671 3.851574 2.133664 14 H 4.358730 2.812871 2.510742 3.650691 2.149393 15 H 4.436844 3.499229 3.720875 4.237038 2.151066 16 O 2.045771 2.354011 2.575726 3.283707 2.968436 17 O 2.443347 3.615477 3.955089 4.404596 4.153511 18 H 3.169080 4.091240 4.220585 4.867604 4.820734 19 O 3.941225 2.429130 2.829302 2.480971 1.465691 20 O 4.044452 2.863598 3.473288 2.414012 2.298416 11 12 13 14 15 11 H 0.000000 12 C 2.160994 0.000000 13 H 2.514434 1.086935 0.000000 14 H 3.063232 1.090350 1.765823 0.000000 15 H 2.482093 1.088891 1.773893 1.771566 0.000000 16 O 3.188158 3.094646 2.445125 3.483627 4.042959 17 O 4.080736 4.266112 3.440199 4.779998 5.075207 18 H 4.892021 4.856818 4.021715 5.200347 5.736933 19 O 2.047459 2.360844 3.319474 2.623086 2.580902 20 O 2.449701 3.538515 4.383442 3.883560 3.735668 16 17 18 19 20 16 O 0.000000 17 O 1.423266 0.000000 18 H 1.872867 0.962414 0.000000 19 O 4.365589 5.593881 6.226255 0.000000 20 O 4.994319 6.105767 6.769691 1.298468 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.527717 -2.655110 0.050060 2 6 0 1.967809 -1.702262 0.343231 3 1 0 2.036599 -1.672477 1.431612 4 1 0 2.970948 -1.655596 -0.077620 5 6 0 1.117945 -0.552563 -0.167448 6 1 0 1.038150 -0.603773 -1.257665 7 6 0 -0.274918 -0.557574 0.445531 8 1 0 -0.203537 -0.392151 1.523369 9 1 0 -0.682971 -1.556620 0.290576 10 6 0 -1.247977 0.435933 -0.174874 11 1 0 -1.147947 0.427509 -1.261583 12 6 0 -1.185724 1.843298 0.370596 13 1 0 -0.202692 2.263098 0.173506 14 1 0 -1.348914 1.840864 1.448662 15 1 0 -1.943594 2.469929 -0.097002 16 8 0 1.687660 0.712238 0.167618 17 8 0 2.854653 0.902691 -0.624558 18 1 0 3.552128 0.829156 0.034503 19 8 0 -2.616433 -0.014314 0.095041 20 8 0 -2.908218 -1.112593 -0.533180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7461012 0.8665587 0.7092467 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 492.1870430277 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 = 492.1753297125 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 -0.000192 0.000326 Ang= -0.07 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) = -497.865688639 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 0.000006610 -0.000027668 0.000014361 2 6 -0.000056633 -0.000002837 -0.000034316 3 1 0.000010999 -0.000012799 -0.000061285 4 1 0.000054787 -0.000016733 0.000029578 5 6 -0.000080427 0.000063692 0.000059233 6 1 -0.000005074 -0.000016089 0.000052252 7 6 0.000002038 0.000021643 0.000006353 8 1 -0.000010978 0.000004313 -0.000065188 9 1 -0.000015418 -0.000049539 0.000000647 10 6 0.000087149 -0.000001564 0.000026351 11 1 0.000022326 0.000005649 0.000074692 12 6 -0.000047848 -0.000093262 0.000003884 13 1 0.000059479 -0.000005223 0.000012733 14 1 -0.000005569 0.000006920 -0.000053051 15 1 -0.000032525 0.000026762 0.000021887 16 8 0.000048459 -0.000010659 0.000047418 17 8 -0.000160003 0.000036298 0.000037598 18 1 0.000171744 0.000025914 -0.000094505 19 8 -0.000106034 -0.000019587 -0.000053321 20 8 0.000056917 0.000064768 -0.000025321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171744 RMS 0.000052791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194396 RMS 0.000042963 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.55D-06 DEPred=-3.31D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 7.9830D-01 6.1783D-02 Trust test= 7.69D-01 RLast= 2.06D-02 DXMaxT set to 4.75D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00315 0.00395 0.00448 0.00511 0.00578 Eigenvalues --- 0.00702 0.01135 0.03500 0.04141 0.04444 Eigenvalues --- 0.04876 0.04883 0.05143 0.05603 0.05681 Eigenvalues --- 0.05724 0.05844 0.07582 0.08062 0.08619 Eigenvalues --- 0.12441 0.15714 0.15970 0.16000 0.16002 Eigenvalues --- 0.16016 0.16099 0.16182 0.17169 0.17330 Eigenvalues --- 0.19667 0.20708 0.23950 0.25469 0.27727 Eigenvalues --- 0.29079 0.30013 0.30870 0.32935 0.33871 Eigenvalues --- 0.33923 0.34042 0.34084 0.34133 0.34178 Eigenvalues --- 0.34205 0.34317 0.34503 0.35315 0.36814 Eigenvalues --- 0.37564 0.42035 0.50910 0.55327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.29732312D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.72915 0.18749 0.06751 0.01586 Iteration 1 RMS(Cart)= 0.00163417 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00003 -0.00009 0.00003 -0.00006 2.05927 R2 2.06161 -0.00006 -0.00008 -0.00006 -0.00014 2.06147 R3 2.05762 -0.00006 -0.00014 0.00001 -0.00012 2.05749 R4 2.86894 -0.00007 -0.00005 -0.00017 -0.00021 2.86873 R5 2.06799 -0.00005 -0.00006 -0.00008 -0.00014 2.06785 R6 2.87576 -0.00001 0.00002 -0.00008 -0.00006 2.87570 R7 2.69679 -0.00007 -0.00014 0.00006 -0.00007 2.69672 R8 2.06508 -0.00006 -0.00008 -0.00007 -0.00015 2.06493 R9 2.06025 -0.00005 -0.00008 -0.00004 -0.00012 2.06012 R10 2.87760 0.00003 -0.00006 0.00010 0.00004 2.87764 R11 2.06232 -0.00008 -0.00009 -0.00009 -0.00018 2.06214 R12 2.85473 0.00006 0.00002 0.00008 0.00010 2.85484 R13 2.76975 -0.00005 -0.00002 0.00000 -0.00002 2.76973 R14 2.05401 -0.00005 -0.00011 0.00001 -0.00010 2.05391 R15 2.06046 -0.00005 -0.00008 -0.00004 -0.00012 2.06034 R16 2.05771 -0.00005 -0.00009 -0.00001 -0.00011 2.05760 R17 2.68958 0.00001 -0.00004 0.00020 0.00015 2.68974 R18 1.81870 -0.00019 -0.00025 -0.00001 -0.00025 1.81845 R19 2.45375 0.00008 -0.00039 0.00059 0.00020 2.45395 A1 1.89413 0.00001 -0.00004 0.00008 0.00004 1.89417 A2 1.88131 0.00002 0.00019 -0.00004 0.00014 1.88146 A3 1.92366 -0.00001 0.00006 -0.00010 -0.00003 1.92363 A4 1.90322 0.00001 -0.00003 0.00005 0.00002 1.90324 A5 1.92858 -0.00002 -0.00010 -0.00003 -0.00013 1.92845 A6 1.93185 -0.00001 -0.00007 0.00004 -0.00003 1.93182 A7 1.91824 0.00000 0.00003 -0.00011 -0.00009 1.91815 A8 1.95452 0.00003 0.00009 0.00013 0.00022 1.95475 A9 1.94842 -0.00003 -0.00002 -0.00001 -0.00003 1.94840 A10 1.91176 -0.00002 -0.00020 0.00012 -0.00008 1.91167 A11 1.88020 0.00000 -0.00009 -0.00013 -0.00022 1.87998 A12 1.84808 0.00003 0.00019 0.00000 0.00018 1.84826 A13 1.91453 -0.00003 -0.00005 -0.00001 -0.00007 1.91446 A14 1.86329 -0.00002 -0.00015 0.00010 -0.00005 1.86324 A15 2.00272 0.00007 0.00022 -0.00009 0.00013 2.00285 A16 1.87900 0.00002 -0.00007 0.00014 0.00006 1.87906 A17 1.92285 -0.00001 0.00004 -0.00001 0.00003 1.92288 A18 1.87632 -0.00003 -0.00001 -0.00011 -0.00012 1.87620 A19 1.91993 0.00000 -0.00005 -0.00001 -0.00006 1.91988 A20 2.02015 0.00002 0.00015 -0.00007 0.00008 2.02023 A21 1.89776 -0.00002 -0.00009 0.00022 0.00014 1.89789 A22 1.94224 -0.00001 0.00003 -0.00014 -0.00011 1.94213 A23 1.84064 -0.00002 -0.00022 -0.00009 -0.00030 1.84034 A24 1.83192 0.00003 0.00014 0.00010 0.00024 1.83216 A25 1.90881 0.00004 0.00014 0.00008 0.00021 1.90902 A26 1.92705 -0.00002 -0.00004 -0.00008 -0.00012 1.92693 A27 1.93092 0.00000 0.00003 -0.00008 -0.00005 1.93087 A28 1.89179 -0.00001 -0.00005 0.00007 0.00002 1.89181 A29 1.90640 -0.00002 -0.00008 0.00004 -0.00004 1.90636 A30 1.89833 0.00000 -0.00001 -0.00002 -0.00003 1.89830 A31 1.89152 -0.00019 -0.00017 -0.00027 -0.00044 1.89107 A32 1.77506 -0.00010 -0.00008 -0.00029 -0.00037 1.77469 A33 1.96118 0.00010 0.00022 0.00016 0.00038 1.96156 D1 -1.02759 -0.00001 0.00056 -0.00095 -0.00039 -1.02799 D2 1.10150 -0.00002 0.00038 -0.00079 -0.00041 1.10109 D3 -3.11282 0.00001 0.00067 -0.00071 -0.00004 -3.11286 D4 -3.12104 -0.00001 0.00064 -0.00097 -0.00033 -3.12137 D5 -0.99194 -0.00002 0.00046 -0.00081 -0.00035 -0.99229 D6 1.07693 0.00002 0.00074 -0.00073 0.00001 1.07694 D7 1.05199 0.00000 0.00079 -0.00104 -0.00025 1.05174 D8 -3.10210 -0.00001 0.00061 -0.00088 -0.00027 -3.10237 D9 -1.03323 0.00003 0.00090 -0.00080 0.00009 -1.03314 D10 1.12063 -0.00001 0.00044 -0.00047 -0.00003 1.12060 D11 -0.91053 0.00000 0.00064 -0.00068 -0.00004 -0.91057 D12 -2.98735 0.00001 0.00062 -0.00056 0.00006 -2.98729 D13 -3.02976 0.00000 0.00040 -0.00044 -0.00004 -3.02980 D14 1.22227 0.00000 0.00059 -0.00065 -0.00006 1.22220 D15 -0.85456 0.00001 0.00057 -0.00053 0.00004 -0.85451 D16 -1.00681 -0.00001 0.00029 -0.00053 -0.00024 -1.00705 D17 -3.03797 0.00000 0.00049 -0.00075 -0.00026 -3.03823 D18 1.16840 0.00001 0.00047 -0.00062 -0.00016 1.16824 D19 1.23981 -0.00003 0.00034 -0.00097 -0.00063 1.23918 D20 -0.86775 0.00000 0.00038 -0.00075 -0.00037 -0.86812 D21 -2.91203 0.00001 0.00056 -0.00082 -0.00026 -2.91229 D22 0.74351 0.00000 0.00008 -0.00139 -0.00131 0.74220 D23 -1.47630 0.00000 -0.00004 -0.00113 -0.00117 -1.47747 D24 2.75109 -0.00004 -0.00025 -0.00137 -0.00163 2.74947 D25 2.91433 0.00001 0.00021 -0.00148 -0.00127 2.91306 D26 0.69451 0.00001 0.00009 -0.00122 -0.00113 0.69338 D27 -1.36127 -0.00003 -0.00012 -0.00147 -0.00159 -1.36286 D28 -1.32600 0.00000 0.00014 -0.00139 -0.00125 -1.32725 D29 2.73737 0.00000 0.00002 -0.00113 -0.00111 2.73626 D30 0.68158 -0.00003 -0.00019 -0.00137 -0.00156 0.68002 D31 1.08587 0.00000 -0.00013 0.00029 0.00016 1.08603 D32 -0.99431 0.00000 -0.00014 0.00021 0.00007 -0.99424 D33 -3.09670 0.00001 -0.00012 0.00033 0.00021 -3.09648 D34 -1.12273 0.00000 -0.00021 0.00048 0.00027 -1.12246 D35 3.08027 -0.00001 -0.00022 0.00040 0.00018 3.08045 D36 0.97788 0.00000 -0.00020 0.00053 0.00032 0.97821 D37 -3.10529 0.00001 -0.00005 0.00060 0.00055 -3.10474 D38 1.09772 0.00000 -0.00006 0.00051 0.00046 1.09817 D39 -1.00467 0.00001 -0.00004 0.00064 0.00060 -1.00407 D40 -1.18031 0.00002 0.00070 -0.00164 -0.00094 -1.18125 D41 0.87818 -0.00001 0.00048 -0.00158 -0.00110 0.87708 D42 2.93116 -0.00002 0.00048 -0.00174 -0.00125 2.92991 D43 -1.92055 0.00005 0.00273 0.00261 0.00534 -1.91521 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010568 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-4.399233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.543257 2.640480 0.057143 2 6 0 -1.977868 1.685124 0.350216 3 1 0 -2.045594 1.654407 1.438563 4 1 0 -2.981001 1.632976 -0.069836 5 6 0 -1.122062 0.540461 -0.161517 6 1 0 -1.043702 0.592426 -1.251730 7 6 0 0.271418 0.552990 0.449871 8 1 0 0.202106 0.386915 1.527664 9 1 0 0.673729 1.554257 0.294680 10 6 0 1.249417 -0.434858 -0.171851 11 1 0 1.147243 -0.427604 -1.258273 12 6 0 1.196828 -1.842410 0.374304 13 1 0 0.216208 -2.268573 0.179145 14 1 0 1.361898 -1.838403 1.452014 15 1 0 1.957809 -2.464419 -0.094282 16 8 0 -1.684501 -0.727572 0.173455 17 8 0 -2.851453 -0.923258 -0.617650 18 1 0 -3.548494 -0.848844 0.041577 19 8 0 2.615639 0.024029 0.094751 20 8 0 2.900120 1.123101 -0.535651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089718 0.000000 3 H 1.770030 1.090884 0.000000 4 H 1.760197 1.088778 1.775025 0.000000 5 C 2.152974 1.518068 2.157324 2.158158 0.000000 6 H 2.481376 2.152414 3.060926 2.496546 1.094260 7 C 2.793724 2.520109 2.749396 3.466222 1.521756 8 H 3.207379 2.797144 2.581982 3.773174 2.151820 9 H 2.480188 2.655406 2.951816 3.673707 2.112052 10 C 4.160429 3.896440 4.220848 4.709859 2.564228 11 H 4.287452 4.100875 4.669251 4.764532 2.699957 12 C 5.263550 4.745816 4.886070 5.452506 3.367852 13 H 5.216263 4.524926 4.700176 5.050369 3.130126 14 H 5.517788 4.978277 4.879642 5.764310 3.799017 15 H 6.191961 5.736361 5.944879 6.417249 4.303421 16 O 3.373018 2.436885 2.721160 2.704125 1.427043 17 O 3.855769 2.916088 3.394374 2.617483 2.311130 18 H 4.024500 2.997185 3.236749 2.548312 2.803388 19 O 4.913618 4.891299 5.117720 5.825648 3.781902 20 O 4.732594 4.989530 5.351626 5.921532 4.081348 6 7 8 9 10 6 H 0.000000 7 C 2.150940 0.000000 8 H 3.052753 1.092713 0.000000 9 H 2.503213 1.090171 1.762204 0.000000 10 C 2.734931 1.522782 2.158825 2.122650 0.000000 11 H 2.416763 2.155549 3.052568 2.561962 1.091240 12 C 3.686786 2.569053 2.699926 3.437632 1.510714 13 H 3.438037 2.835059 2.978308 3.851844 2.133830 14 H 4.359596 2.812863 2.510554 3.650087 2.149309 15 H 4.437686 3.499253 3.720660 4.236733 2.151036 16 O 2.045525 2.354117 2.575898 3.283700 2.968634 17 O 2.442810 3.615416 3.955142 4.404241 4.153842 18 H 3.166052 4.089446 4.219307 4.864784 4.820465 19 O 3.940414 2.429255 2.830207 2.480440 1.465680 20 O 4.043281 2.864674 3.475417 2.414987 2.298784 11 12 13 14 15 11 H 0.000000 12 C 2.160889 0.000000 13 H 2.514391 1.086884 0.000000 14 H 3.063019 1.090285 1.765742 0.000000 15 H 2.482037 1.088835 1.773779 1.771451 0.000000 16 O 3.187255 3.096007 2.446919 3.485571 4.044100 17 O 4.079906 4.268183 3.443153 4.782606 5.077213 18 H 4.890500 4.859625 4.025859 5.203893 5.740027 19 O 2.047153 2.361095 3.319701 2.623487 2.580861 20 O 2.449377 3.538853 4.383807 3.884256 3.735379 16 17 18 19 20 16 O 0.000000 17 O 1.423347 0.000000 18 H 1.872583 0.962280 0.000000 19 O 4.366039 5.594101 6.225855 0.000000 20 O 4.994654 6.105318 6.768041 1.298574 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.528328 -2.654278 0.052292 2 6 0 1.968474 -1.701133 0.344302 3 1 0 2.037925 -1.670285 1.432536 4 1 0 2.971268 -1.654554 -0.077211 5 6 0 1.118083 -0.552130 -0.166734 6 1 0 1.037882 -0.604170 -1.256809 7 6 0 -0.274566 -0.556911 0.446655 8 1 0 -0.202818 -0.390721 1.524270 9 1 0 -0.682461 -1.556077 0.292502 10 6 0 -1.248146 0.435883 -0.174123 11 1 0 -1.147571 0.427589 -1.260686 12 6 0 -1.187229 1.843381 0.371307 13 1 0 -0.204620 2.264192 0.174547 14 1 0 -1.350772 1.840749 1.449254 15 1 0 -1.945537 2.469248 -0.096476 16 8 0 1.687791 0.713021 0.166847 17 8 0 2.854639 0.902089 -0.626018 18 1 0 3.552216 0.824238 0.032244 19 8 0 -2.616425 -0.015551 0.094647 20 8 0 -2.907697 -1.113368 -0.534839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7457765 0.8663541 0.7092418 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 492.1744121844 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 = 492.1626977940 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000009 -0.000121 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) = -497.865689013 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 -0.000002118 -0.000009028 0.000008740 2 6 -0.000012741 0.000007330 -0.000003390 3 1 0.000001181 0.000001490 -0.000006319 4 1 0.000018496 0.000006369 0.000007067 5 6 0.000002322 0.000018728 0.000008604 6 1 0.000007410 -0.000002900 0.000005599 7 6 0.000011924 0.000011666 0.000006031 8 1 -0.000004031 0.000004807 -0.000011244 9 1 -0.000002980 -0.000003136 0.000001535 10 6 0.000064307 0.000019111 -0.000035674 11 1 -0.000005981 0.000001274 0.000011899 12 6 -0.000001787 -0.000014221 0.000015083 13 1 0.000008738 0.000008199 -0.000002718 14 1 0.000000248 -0.000003995 -0.000007388 15 1 -0.000010330 0.000004563 0.000004116 16 8 -0.000002706 -0.000002623 -0.000025704 17 8 -0.000018732 -0.000003988 0.000055315 18 1 0.000020885 -0.000007939 -0.000036441 19 8 -0.000027678 0.000005321 -0.000017536 20 8 -0.000046428 -0.000041027 0.000022425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064307 RMS 0.000018265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081293 RMS 0.000016245 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.74D-07 DEPred=-4.40D-07 R= 8.51D-01 Trust test= 8.51D-01 RLast= 7.25D-03 DXMaxT set to 4.75D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00389 0.00451 0.00515 0.00651 Eigenvalues --- 0.00702 0.01140 0.03502 0.04136 0.04449 Eigenvalues --- 0.04846 0.04887 0.05093 0.05602 0.05674 Eigenvalues --- 0.05727 0.05840 0.07638 0.08107 0.08628 Eigenvalues --- 0.12442 0.15862 0.15991 0.15998 0.16002 Eigenvalues --- 0.16041 0.16089 0.16588 0.17192 0.17316 Eigenvalues --- 0.19651 0.20650 0.24546 0.26174 0.28656 Eigenvalues --- 0.29763 0.30337 0.30726 0.33219 0.33615 Eigenvalues --- 0.33863 0.33986 0.34081 0.34097 0.34133 Eigenvalues --- 0.34195 0.34214 0.34404 0.35087 0.37199 Eigenvalues --- 0.37699 0.42258 0.51392 0.56718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.60762133D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78555 0.14817 0.04625 0.01751 0.00253 Iteration 1 RMS(Cart)= 0.00073233 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 -0.00001 -0.00001 -0.00003 -0.00003 2.05924 R2 2.06147 -0.00001 0.00001 -0.00005 -0.00004 2.06143 R3 2.05749 -0.00002 0.00000 -0.00005 -0.00006 2.05744 R4 2.86873 0.00000 0.00004 -0.00006 -0.00002 2.86871 R5 2.06785 0.00000 0.00002 -0.00005 -0.00003 2.06782 R6 2.87570 -0.00001 0.00002 -0.00007 -0.00005 2.87565 R7 2.69672 0.00001 -0.00002 0.00003 0.00001 2.69673 R8 2.06493 -0.00001 0.00002 -0.00007 -0.00005 2.06488 R9 2.06012 0.00000 0.00001 -0.00004 -0.00003 2.06010 R10 2.87764 0.00000 -0.00002 0.00005 0.00003 2.87767 R11 2.06214 -0.00001 0.00002 -0.00007 -0.00005 2.06209 R12 2.85484 0.00001 -0.00001 0.00006 0.00005 2.85488 R13 2.76973 -0.00008 0.00000 -0.00021 -0.00021 2.76952 R14 2.05391 -0.00001 0.00000 -0.00004 -0.00004 2.05387 R15 2.06034 -0.00001 0.00001 -0.00004 -0.00003 2.06031 R16 2.05760 -0.00001 0.00000 -0.00004 -0.00004 2.05756 R17 2.68974 -0.00001 -0.00005 0.00000 -0.00005 2.68968 R18 1.81845 -0.00004 0.00000 -0.00009 -0.00010 1.81835 R19 2.45395 -0.00006 -0.00014 0.00011 -0.00003 2.45392 A1 1.89417 0.00000 -0.00002 0.00000 -0.00002 1.89415 A2 1.88146 0.00000 0.00001 -0.00002 -0.00001 1.88145 A3 1.92363 0.00000 0.00002 -0.00004 -0.00001 1.92361 A4 1.90324 0.00000 -0.00001 0.00003 0.00001 1.90326 A5 1.92845 0.00000 0.00001 -0.00002 -0.00002 1.92843 A6 1.93182 0.00000 -0.00001 0.00006 0.00005 1.93187 A7 1.91815 0.00000 0.00003 0.00001 0.00003 1.91818 A8 1.95475 0.00000 -0.00002 0.00007 0.00004 1.95479 A9 1.94840 0.00002 0.00000 0.00010 0.00010 1.94850 A10 1.91167 0.00000 -0.00003 -0.00006 -0.00009 1.91159 A11 1.87998 0.00000 0.00003 -0.00008 -0.00005 1.87993 A12 1.84826 -0.00002 0.00000 -0.00005 -0.00005 1.84821 A13 1.91446 0.00000 0.00000 -0.00003 -0.00003 1.91443 A14 1.86324 0.00000 -0.00003 0.00004 0.00001 1.86325 A15 2.00285 -0.00002 0.00002 -0.00008 -0.00006 2.00279 A16 1.87906 0.00000 -0.00003 0.00005 0.00002 1.87908 A17 1.92288 0.00001 0.00000 0.00002 0.00002 1.92290 A18 1.87620 0.00001 0.00003 0.00002 0.00004 1.87624 A19 1.91988 0.00000 0.00000 -0.00005 -0.00006 1.91982 A20 2.02023 0.00000 0.00002 -0.00003 -0.00001 2.02022 A21 1.89789 -0.00002 -0.00005 -0.00001 -0.00006 1.89783 A22 1.94213 0.00000 0.00003 0.00000 0.00003 1.94216 A23 1.84034 0.00000 0.00002 0.00000 0.00001 1.84035 A24 1.83216 0.00001 -0.00001 0.00011 0.00010 1.83226 A25 1.90902 -0.00001 -0.00001 0.00000 -0.00002 1.90900 A26 1.92693 0.00001 0.00002 0.00000 0.00002 1.92695 A27 1.93087 0.00000 0.00002 -0.00001 0.00001 1.93087 A28 1.89181 0.00000 -0.00002 0.00003 0.00002 1.89183 A29 1.90636 0.00000 -0.00001 0.00000 -0.00001 1.90635 A30 1.89830 0.00000 0.00000 -0.00001 -0.00001 1.89829 A31 1.89107 0.00005 0.00005 0.00008 0.00013 1.89121 A32 1.77469 0.00002 0.00006 0.00007 0.00013 1.77482 A33 1.96156 -0.00008 -0.00003 -0.00015 -0.00017 1.96138 D1 -1.02799 0.00000 0.00022 -0.00067 -0.00045 -1.02843 D2 1.10109 0.00000 0.00019 -0.00069 -0.00051 1.10058 D3 -3.11286 -0.00001 0.00017 -0.00064 -0.00047 -3.11333 D4 -3.12137 0.00000 0.00023 -0.00063 -0.00040 -3.12177 D5 -0.99229 0.00000 0.00019 -0.00065 -0.00046 -0.99275 D6 1.07694 -0.00001 0.00018 -0.00060 -0.00042 1.07652 D7 1.05174 0.00000 0.00025 -0.00068 -0.00044 1.05130 D8 -3.10237 0.00000 0.00021 -0.00071 -0.00050 -3.10287 D9 -1.03314 -0.00001 0.00020 -0.00065 -0.00046 -1.03360 D10 1.12060 0.00000 0.00009 -0.00078 -0.00068 1.11992 D11 -0.91057 0.00000 0.00015 -0.00084 -0.00070 -0.91127 D12 -2.98729 0.00000 0.00011 -0.00084 -0.00072 -2.98802 D13 -3.02980 0.00000 0.00009 -0.00077 -0.00068 -3.03048 D14 1.22220 0.00000 0.00014 -0.00083 -0.00069 1.22151 D15 -0.85451 0.00000 0.00011 -0.00083 -0.00072 -0.85523 D16 -1.00705 -0.00001 0.00010 -0.00091 -0.00080 -1.00785 D17 -3.03823 -0.00001 0.00015 -0.00097 -0.00082 -3.03904 D18 1.16824 -0.00001 0.00012 -0.00097 -0.00085 1.16740 D19 1.23918 0.00001 0.00022 -0.00018 0.00004 1.23922 D20 -0.86812 -0.00001 0.00017 -0.00019 -0.00002 -0.86815 D21 -2.91229 0.00001 0.00019 -0.00007 0.00013 -2.91216 D22 0.74220 0.00000 0.00032 -0.00085 -0.00053 0.74168 D23 -1.47747 0.00000 0.00027 -0.00077 -0.00050 -1.47798 D24 2.74947 0.00000 0.00031 -0.00089 -0.00058 2.74889 D25 2.91306 0.00000 0.00034 -0.00094 -0.00059 2.91246 D26 0.69338 0.00000 0.00029 -0.00086 -0.00057 0.69281 D27 -1.36286 -0.00001 0.00033 -0.00098 -0.00065 -1.36351 D28 -1.32725 0.00000 0.00032 -0.00086 -0.00054 -1.32778 D29 2.73626 0.00000 0.00027 -0.00078 -0.00051 2.73575 D30 0.68002 0.00000 0.00031 -0.00090 -0.00059 0.67943 D31 1.08603 0.00000 -0.00007 0.00012 0.00005 1.08609 D32 -0.99424 0.00000 -0.00005 0.00008 0.00003 -0.99421 D33 -3.09648 0.00000 -0.00008 0.00011 0.00003 -3.09646 D34 -1.12246 0.00000 -0.00011 0.00023 0.00012 -1.12234 D35 3.08045 0.00000 -0.00009 0.00019 0.00010 3.08055 D36 0.97821 0.00000 -0.00012 0.00021 0.00009 0.97830 D37 -3.10474 -0.00001 -0.00013 0.00017 0.00004 -3.10470 D38 1.09817 -0.00001 -0.00011 0.00013 0.00002 1.09819 D39 -1.00407 -0.00001 -0.00014 0.00016 0.00001 -1.00406 D40 -1.18125 0.00001 0.00039 0.00066 0.00106 -1.18019 D41 0.87708 0.00000 0.00037 0.00059 0.00097 0.87805 D42 2.92991 0.00001 0.00041 0.00064 0.00105 2.93095 D43 -1.91521 -0.00001 -0.00038 0.00033 -0.00004 -1.91525 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002552 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-6.616741D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.543038 2.640625 0.058493 2 6 0 -1.977833 1.685100 0.350676 3 1 0 -2.045906 1.653564 1.438957 4 1 0 -2.980803 1.633386 -0.069737 5 6 0 -1.121929 0.540773 -0.161621 6 1 0 -1.043523 0.593280 -1.251789 7 6 0 0.271552 0.553088 0.449704 8 1 0 0.202212 0.387170 1.527492 9 1 0 0.674077 1.554230 0.294364 10 6 0 1.249251 -0.435121 -0.171949 11 1 0 1.146583 -0.428352 -1.258299 12 6 0 1.196787 -1.842429 0.374915 13 1 0 0.216092 -2.268615 0.180302 14 1 0 1.362252 -1.837930 1.452545 15 1 0 1.957541 -2.464699 -0.093642 16 8 0 -1.684156 -0.727548 0.172641 17 8 0 -2.851035 -0.923184 -0.618533 18 1 0 -3.548137 -0.849333 0.040618 19 8 0 2.615467 0.023905 0.093822 20 8 0 2.899029 1.123317 -0.536365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089700 0.000000 3 H 1.769986 1.090864 0.000000 4 H 1.760154 1.088748 1.774993 0.000000 5 C 2.152942 1.518058 2.157287 2.158161 0.000000 6 H 2.481527 2.152417 3.060896 2.496421 1.094244 7 C 2.793491 2.520116 2.749596 3.466219 1.521729 8 H 3.206542 2.796804 2.581788 3.773033 2.151754 9 H 2.480219 2.655734 2.952672 3.673824 2.112026 10 C 4.160552 3.896478 4.220863 4.709833 2.564171 11 H 4.287963 4.100909 4.669213 4.764321 2.699640 12 C 5.263510 4.745761 4.885612 5.452638 3.368081 13 H 5.216322 4.524842 4.699398 5.050572 3.130476 14 H 5.517386 4.978154 4.879166 5.764504 3.799331 15 H 6.192054 5.736324 5.944454 6.417329 4.303559 16 O 3.373060 2.436967 2.721050 2.704450 1.427049 17 O 3.856158 2.916332 3.394279 2.618027 2.311222 18 H 4.024991 2.997556 3.236749 2.549106 2.803530 19 O 4.913414 4.891211 5.117966 5.825412 3.781605 20 O 4.731600 4.988609 5.351209 5.920332 4.080183 6 7 8 9 10 6 H 0.000000 7 C 2.150840 0.000000 8 H 3.052661 1.092687 0.000000 9 H 2.502831 1.090156 1.762183 0.000000 10 C 2.735046 1.522796 2.158831 2.122684 0.000000 11 H 2.416679 2.155500 3.052466 2.562158 1.091212 12 C 3.687524 2.569077 2.699763 3.437587 1.510738 13 H 3.439180 2.835078 2.977971 3.851870 2.133823 14 H 4.360271 2.812879 2.510454 3.649893 2.149331 15 H 4.438347 3.499260 3.720539 4.236698 2.151044 16 O 2.045481 2.354057 2.576160 3.283685 2.968018 17 O 2.442902 3.615392 3.955347 4.404245 4.153311 18 H 3.166155 4.089519 4.219580 4.865038 4.819927 19 O 3.939932 2.429121 2.830401 2.480143 1.465566 20 O 4.041842 2.863761 3.474800 2.413754 2.298541 11 12 13 14 15 11 H 0.000000 12 C 2.160908 0.000000 13 H 2.514350 1.086863 0.000000 14 H 3.063022 1.090268 1.765722 0.000000 15 H 2.482093 1.088813 1.773735 1.771412 0.000000 16 O 3.185936 3.095756 2.446608 3.485930 4.043582 17 O 4.078616 4.268115 3.443195 4.783086 5.076828 18 H 4.889254 4.859249 4.025332 5.204113 5.739331 19 O 2.047044 2.361116 3.319657 2.623567 2.580921 20 O 2.449476 3.538885 4.383716 3.884125 3.735807 16 17 18 19 20 16 O 0.000000 17 O 1.423319 0.000000 18 H 1.872616 0.962229 0.000000 19 O 4.365507 5.593485 6.225383 0.000000 20 O 4.993393 6.103945 6.766846 1.298557 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.528252 -2.654290 0.053926 2 6 0 1.968516 -1.700945 0.345041 3 1 0 2.038316 -1.669271 1.433209 4 1 0 2.971142 -1.654732 -0.076831 5 6 0 1.117946 -0.552340 -0.166563 6 1 0 1.037700 -0.604930 -1.256592 7 6 0 -0.274703 -0.557000 0.446762 8 1 0 -0.202941 -0.390958 1.524372 9 1 0 -0.682742 -1.556068 0.292464 10 6 0 -1.248050 0.436084 -0.173951 11 1 0 -1.146977 0.428275 -1.260444 12 6 0 -1.187355 1.843345 0.372183 13 1 0 -0.204700 2.264247 0.175967 14 1 0 -1.351297 1.840216 1.450050 15 1 0 -1.945477 2.469418 -0.095575 16 8 0 1.687354 0.713141 0.166303 17 8 0 2.854117 0.902237 -0.626631 18 1 0 3.551763 0.825000 0.031555 19 8 0 -2.616293 -0.015583 0.093989 20 8 0 -2.906572 -1.113767 -0.535279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7450395 0.8665878 0.7094134 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 492.1937670297 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 = 492.1820528696 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000013 -0.000045 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) = -497.865689081 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000003129 0.000000711 0.000003590 2 6 -0.000001935 -0.000004157 -0.000002372 3 1 -0.000000699 0.000001382 0.000007004 4 1 -0.000000948 0.000000598 0.000000705 5 6 -0.000002814 0.000007448 -0.000008713 6 1 0.000003621 0.000002441 -0.000006217 7 6 -0.000008114 -0.000004765 0.000008880 8 1 0.000000416 -0.000000053 0.000007131 9 1 -0.000003673 -0.000000658 -0.000001052 10 6 0.000016873 0.000011654 -0.000006490 11 1 -0.000009400 -0.000007141 -0.000007753 12 6 0.000002223 0.000006567 0.000006747 13 1 -0.000000782 0.000004377 -0.000005863 14 1 0.000002696 -0.000000955 0.000003427 15 1 0.000001435 -0.000003484 -0.000002986 16 8 -0.000004999 -0.000002554 0.000001541 17 8 0.000010717 0.000002552 -0.000003864 18 1 -0.000005866 0.000001005 0.000007946 19 8 0.000002027 0.000007671 -0.000013257 20 8 -0.000003907 -0.000022639 0.000011596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022639 RMS 0.000006527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025443 RMS 0.000005103 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.79D-08 DEPred=-6.62D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.62D-03 DXMaxT set to 4.75D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00390 0.00453 0.00515 0.00679 Eigenvalues --- 0.00705 0.01145 0.03529 0.04134 0.04448 Eigenvalues --- 0.04850 0.04888 0.05263 0.05602 0.05662 Eigenvalues --- 0.05741 0.05833 0.07617 0.08309 0.08603 Eigenvalues --- 0.12491 0.15848 0.15982 0.15995 0.16004 Eigenvalues --- 0.16050 0.16159 0.16580 0.17313 0.18384 Eigenvalues --- 0.19714 0.20649 0.24476 0.25660 0.28781 Eigenvalues --- 0.30096 0.30548 0.30998 0.33245 0.33837 Eigenvalues --- 0.33933 0.34046 0.34069 0.34102 0.34178 Eigenvalues --- 0.34205 0.34317 0.35006 0.36000 0.37469 Eigenvalues --- 0.39882 0.41892 0.51842 0.56848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.88431125D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21670 -0.16381 -0.03236 -0.01447 -0.00606 Iteration 1 RMS(Cart)= 0.00114326 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00000 -0.00001 0.00000 -0.00001 2.05922 R2 2.06143 0.00001 -0.00001 0.00001 0.00000 2.06143 R3 2.05744 0.00000 -0.00001 -0.00001 -0.00002 2.05742 R4 2.86871 0.00000 -0.00002 0.00000 -0.00002 2.86870 R5 2.06782 0.00001 -0.00001 0.00002 0.00000 2.06783 R6 2.87565 0.00000 -0.00002 0.00000 -0.00002 2.87563 R7 2.69673 0.00000 0.00001 0.00000 0.00001 2.69674 R8 2.06488 0.00001 -0.00001 0.00001 0.00000 2.06487 R9 2.06010 0.00000 -0.00001 -0.00002 -0.00002 2.06007 R10 2.87767 0.00001 0.00001 0.00007 0.00008 2.87774 R11 2.06209 0.00001 -0.00002 0.00001 0.00000 2.06209 R12 2.85488 -0.00001 0.00001 0.00000 0.00001 2.85489 R13 2.76952 -0.00001 -0.00004 -0.00008 -0.00013 2.76939 R14 2.05387 0.00000 -0.00001 -0.00001 -0.00002 2.05385 R15 2.06031 0.00000 -0.00001 0.00001 0.00000 2.06031 R16 2.05756 0.00000 -0.00001 0.00000 -0.00001 2.05755 R17 2.68968 -0.00001 0.00001 -0.00007 -0.00006 2.68962 R18 1.81835 0.00001 -0.00002 -0.00001 -0.00002 1.81833 R19 2.45392 -0.00003 0.00003 -0.00005 -0.00001 2.45390 A1 1.89415 0.00000 0.00000 -0.00002 -0.00002 1.89412 A2 1.88145 0.00000 -0.00001 0.00001 0.00001 1.88146 A3 1.92361 0.00000 -0.00001 -0.00002 -0.00003 1.92359 A4 1.90326 0.00000 0.00001 0.00000 0.00001 1.90326 A5 1.92843 0.00000 0.00000 0.00001 0.00000 1.92843 A6 1.93187 0.00000 0.00001 0.00002 0.00003 1.93190 A7 1.91818 0.00000 0.00000 0.00004 0.00004 1.91822 A8 1.95479 0.00000 0.00001 0.00002 0.00004 1.95482 A9 1.94850 0.00000 0.00002 -0.00001 0.00001 1.94851 A10 1.91159 0.00000 -0.00001 -0.00004 -0.00005 1.91153 A11 1.87993 0.00000 -0.00002 0.00002 0.00000 1.87993 A12 1.84821 0.00000 -0.00001 -0.00003 -0.00004 1.84817 A13 1.91443 0.00001 0.00000 0.00005 0.00004 1.91448 A14 1.86325 0.00000 0.00001 -0.00008 -0.00007 1.86319 A15 2.00279 -0.00001 -0.00002 -0.00004 -0.00006 2.00273 A16 1.87908 0.00000 0.00001 0.00001 0.00003 1.87911 A17 1.92290 0.00000 0.00000 0.00002 0.00003 1.92292 A18 1.87624 0.00001 0.00000 0.00003 0.00003 1.87628 A19 1.91982 0.00000 -0.00001 -0.00001 -0.00002 1.91980 A20 2.02022 -0.00001 -0.00001 -0.00010 -0.00010 2.02012 A21 1.89783 0.00002 0.00000 0.00013 0.00013 1.89796 A22 1.94216 0.00000 0.00000 -0.00004 -0.00004 1.94211 A23 1.84035 0.00000 0.00000 0.00010 0.00010 1.84045 A24 1.83226 -0.00001 0.00002 -0.00006 -0.00003 1.83223 A25 1.90900 -0.00001 0.00000 -0.00007 -0.00007 1.90893 A26 1.92695 0.00000 0.00000 0.00002 0.00002 1.92698 A27 1.93087 0.00000 -0.00001 0.00001 0.00001 1.93088 A28 1.89183 0.00000 0.00001 0.00005 0.00006 1.89188 A29 1.90635 0.00000 0.00000 -0.00001 -0.00001 1.90634 A30 1.89829 0.00000 0.00000 0.00000 0.00000 1.89828 A31 1.89121 0.00000 0.00002 0.00001 0.00002 1.89123 A32 1.77482 0.00000 0.00001 0.00001 0.00002 1.77484 A33 1.96138 0.00000 -0.00004 0.00001 -0.00003 1.96136 D1 -1.02843 0.00000 -0.00016 -0.00035 -0.00052 -1.02895 D2 1.10058 0.00000 -0.00016 -0.00037 -0.00053 1.10005 D3 -3.11333 0.00000 -0.00015 -0.00040 -0.00055 -3.11388 D4 -3.12177 0.00000 -0.00015 -0.00032 -0.00047 -3.12224 D5 -0.99275 0.00000 -0.00016 -0.00033 -0.00049 -0.99324 D6 1.07652 0.00000 -0.00015 -0.00036 -0.00050 1.07602 D7 1.05130 0.00000 -0.00017 -0.00033 -0.00050 1.05080 D8 -3.10287 0.00000 -0.00017 -0.00035 -0.00052 -3.10339 D9 -1.03360 0.00000 -0.00016 -0.00038 -0.00054 -1.03413 D10 1.11992 0.00000 -0.00016 -0.00080 -0.00097 1.11895 D11 -0.91127 0.00000 -0.00018 -0.00080 -0.00098 -0.91225 D12 -2.98802 0.00000 -0.00018 -0.00077 -0.00094 -2.98896 D13 -3.03048 0.00000 -0.00016 -0.00077 -0.00094 -3.03142 D14 1.22151 0.00000 -0.00018 -0.00077 -0.00095 1.22056 D15 -0.85523 0.00000 -0.00018 -0.00074 -0.00091 -0.85614 D16 -1.00785 0.00000 -0.00019 -0.00079 -0.00098 -1.00883 D17 -3.03904 0.00000 -0.00021 -0.00079 -0.00100 -3.04004 D18 1.16740 0.00000 -0.00020 -0.00075 -0.00096 1.16644 D19 1.23922 0.00000 -0.00005 -0.00008 -0.00013 1.23909 D20 -0.86815 0.00000 -0.00005 -0.00013 -0.00018 -0.86833 D21 -2.91216 0.00000 -0.00003 -0.00007 -0.00010 -2.91227 D22 0.74168 -0.00001 -0.00021 -0.00106 -0.00127 0.74041 D23 -1.47798 -0.00001 -0.00019 -0.00091 -0.00111 -1.47908 D24 2.74889 0.00000 -0.00022 -0.00087 -0.00109 2.74780 D25 2.91246 -0.00001 -0.00023 -0.00100 -0.00123 2.91123 D26 0.69281 0.00000 -0.00021 -0.00086 -0.00107 0.69174 D27 -1.36351 0.00000 -0.00023 -0.00082 -0.00106 -1.36457 D28 -1.32778 0.00000 -0.00021 -0.00096 -0.00117 -1.32895 D29 2.73575 0.00000 -0.00019 -0.00081 -0.00101 2.73474 D30 0.67943 0.00001 -0.00022 -0.00077 -0.00099 0.67844 D31 1.08609 0.00000 0.00003 0.00001 0.00004 1.08613 D32 -0.99421 0.00000 0.00002 -0.00002 0.00001 -0.99420 D33 -3.09646 0.00000 0.00003 -0.00004 -0.00001 -3.09647 D34 -1.12234 0.00000 0.00006 0.00014 0.00019 -1.12215 D35 3.08055 0.00000 0.00005 0.00011 0.00015 3.08070 D36 0.97830 0.00000 0.00005 0.00009 0.00014 0.97844 D37 -3.10470 0.00000 0.00004 0.00007 0.00012 -3.10459 D38 1.09819 0.00000 0.00003 0.00005 0.00008 1.09827 D39 -1.00406 0.00000 0.00004 0.00002 0.00006 -1.00400 D40 -1.18019 -0.00001 0.00011 -0.00003 0.00008 -1.18011 D41 0.87805 0.00000 0.00010 0.00008 0.00017 0.87822 D42 2.93095 0.00000 0.00011 0.00005 0.00015 2.93111 D43 -1.91525 0.00000 -0.00002 0.00026 0.00024 -1.91502 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004035 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-2.344424D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.542963 2.640744 0.060556 2 6 0 -1.977966 1.684905 0.351380 3 1 0 -2.046584 1.652103 1.439589 4 1 0 -2.980719 1.633752 -0.069595 5 6 0 -1.121836 0.541167 -0.161820 6 1 0 -1.043258 0.594633 -1.251931 7 6 0 0.271567 0.553095 0.449666 8 1 0 0.202102 0.387183 1.527445 9 1 0 0.674321 1.554133 0.294342 10 6 0 1.249043 -0.435400 -0.171983 11 1 0 1.145551 -0.429465 -1.258259 12 6 0 1.197028 -1.842318 0.375936 13 1 0 0.216250 -2.268667 0.182163 14 1 0 1.363149 -1.837049 1.453460 15 1 0 1.957532 -2.464874 -0.092640 16 8 0 -1.683898 -0.727545 0.171250 17 8 0 -2.850728 -0.922617 -0.620079 18 1 0 -3.547853 -0.849265 0.039084 19 8 0 2.615363 0.023824 0.092528 20 8 0 2.898381 1.122885 -0.538500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089695 0.000000 3 H 1.769965 1.090863 0.000000 4 H 1.760146 1.088738 1.774988 0.000000 5 C 2.152910 1.518048 2.157278 2.158169 0.000000 6 H 2.481712 2.152436 3.060913 2.496285 1.094247 7 C 2.793242 2.520130 2.749835 3.466239 1.521719 8 H 3.205550 2.796409 2.581536 3.772906 2.151775 9 H 2.480268 2.656122 2.953729 3.673977 2.111957 10 C 4.160773 3.896562 4.220900 4.709858 2.564148 11 H 4.288772 4.100958 4.669158 4.764020 2.699139 12 C 5.263541 4.745787 4.885014 5.452993 3.368578 13 H 5.216506 4.524815 4.698296 5.051026 3.131129 14 H 5.516910 4.978131 4.878592 5.765010 3.800025 15 H 6.192275 5.736372 5.943919 6.417600 4.303902 16 O 3.373053 2.436973 2.720836 2.704713 1.427052 17 O 3.856301 2.916268 3.393828 2.618197 2.311219 18 H 4.024948 2.997347 3.236057 2.549279 2.803431 19 O 4.913345 4.891305 5.118556 5.825314 3.781401 20 O 4.731628 4.988639 5.352158 5.919854 4.079514 6 7 8 9 10 6 H 0.000000 7 C 2.150796 0.000000 8 H 3.052685 1.092684 0.000000 9 H 2.502334 1.090143 1.762187 0.000000 10 C 2.735306 1.522836 2.158885 2.122736 0.000000 11 H 2.416547 2.155523 3.052401 2.562672 1.091211 12 C 3.688843 2.569031 2.699357 3.437406 1.510741 13 H 3.441144 2.834954 2.977167 3.851781 2.133764 14 H 4.361538 2.812818 2.510122 3.649404 2.149349 15 H 4.439513 3.499244 3.720274 4.236603 2.151050 16 O 2.045487 2.354018 2.576602 3.283657 2.967373 17 O 2.442997 3.615358 3.955655 4.404138 4.152866 18 H 3.166159 4.089397 4.219737 4.865001 4.819341 19 O 3.939403 2.429209 2.831050 2.479963 1.465498 20 O 4.040365 2.863789 3.475530 2.413720 2.298457 11 12 13 14 15 11 H 0.000000 12 C 2.160879 0.000000 13 H 2.514176 1.086852 0.000000 14 H 3.063014 1.090267 1.765748 0.000000 15 H 2.482110 1.088809 1.773719 1.771406 0.000000 16 O 3.184043 3.095861 2.446577 3.487056 4.043262 17 O 4.076852 4.268750 3.444096 4.784612 5.077019 18 H 4.887471 4.859375 4.025375 5.205201 5.739060 19 O 2.047057 2.361034 3.319533 2.623552 2.580823 20 O 2.449542 3.538817 4.383584 3.884076 3.735773 16 17 18 19 20 16 O 0.000000 17 O 1.423288 0.000000 18 H 1.872595 0.962217 0.000000 19 O 4.365135 5.593006 6.224980 0.000000 20 O 4.992506 6.102704 6.765864 1.298549 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.528710 -2.654080 0.056692 2 6 0 1.969002 -1.700303 0.346325 3 1 0 2.039407 -1.667238 1.434411 4 1 0 2.971374 -1.654488 -0.076170 5 6 0 1.117937 -0.552513 -0.166254 6 1 0 1.037465 -0.606192 -1.256217 7 6 0 -0.274596 -0.557009 0.447308 8 1 0 -0.202683 -0.390846 1.524888 9 1 0 -0.682667 -1.556072 0.293154 10 6 0 -1.247956 0.436097 -0.173451 11 1 0 -1.146113 0.429025 -1.259876 12 6 0 -1.187970 1.843040 0.373588 13 1 0 -0.205325 2.264285 0.178115 14 1 0 -1.352511 1.839222 1.451360 15 1 0 -1.945995 2.469193 -0.094212 16 8 0 1.686941 0.713510 0.165256 17 8 0 2.853569 0.902199 -0.627917 18 1 0 3.551292 0.825672 0.030252 19 8 0 -2.616199 -0.016022 0.093352 20 8 0 -2.905743 -1.113983 -0.536628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7444120 0.8666457 0.7095586 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 492.2013943044 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 = 492.1896801880 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000007 -0.000087 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) = -497.865689106 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002405 0.000005379 0.000001085 2 6 0.000005220 -0.000000609 -0.000000996 3 1 0.000000159 0.000000125 0.000007947 4 1 -0.000006425 -0.000001459 -0.000001059 5 6 -0.000002589 -0.000006635 -0.000005600 6 1 0.000002065 0.000003446 -0.000004200 7 6 0.000002422 -0.000008237 0.000002720 8 1 0.000001581 -0.000000821 0.000006875 9 1 0.000000715 0.000007082 -0.000000194 10 6 -0.000016222 -0.000002576 0.000006141 11 1 -0.000002043 -0.000003184 -0.000008758 12 6 0.000000977 0.000006623 0.000003159 13 1 -0.000008093 -0.000001828 -0.000004021 14 1 0.000003141 -0.000000081 0.000004015 15 1 0.000002555 -0.000005732 -0.000003975 16 8 0.000005718 0.000000847 0.000006823 17 8 0.000006993 -0.000000390 -0.000021875 18 1 -0.000016056 0.000001790 0.000016741 19 8 0.000012619 0.000015441 -0.000012215 20 8 0.000004859 -0.000009178 0.000007388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021875 RMS 0.000007009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022479 RMS 0.000005003 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.52D-08 DEPred=-2.34D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.71D-03 DXMaxT set to 4.75D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00409 0.00454 0.00525 0.00679 Eigenvalues --- 0.00705 0.01145 0.03526 0.04134 0.04453 Eigenvalues --- 0.04863 0.04889 0.05291 0.05613 0.05666 Eigenvalues --- 0.05747 0.05829 0.07658 0.08313 0.08591 Eigenvalues --- 0.12423 0.15901 0.15953 0.16002 0.16024 Eigenvalues --- 0.16048 0.16139 0.16640 0.17394 0.18464 Eigenvalues --- 0.19681 0.20904 0.24928 0.25720 0.29218 Eigenvalues --- 0.30155 0.30462 0.31114 0.33218 0.33878 Eigenvalues --- 0.33960 0.34074 0.34086 0.34163 0.34201 Eigenvalues --- 0.34305 0.34357 0.35107 0.35810 0.37715 Eigenvalues --- 0.42447 0.43939 0.55407 0.60333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.96697651D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.87222 -0.80135 -0.04540 -0.01566 -0.00981 Iteration 1 RMS(Cart)= 0.00192398 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00001 -0.00001 0.00002 0.00000 2.05923 R2 2.06143 0.00001 -0.00001 0.00002 0.00001 2.06144 R3 2.05742 0.00001 -0.00002 0.00002 -0.00001 2.05741 R4 2.86870 0.00000 -0.00003 0.00000 -0.00003 2.86867 R5 2.06783 0.00000 0.00000 0.00001 0.00000 2.06783 R6 2.87563 0.00001 -0.00002 0.00002 -0.00001 2.87563 R7 2.69674 0.00000 0.00001 0.00001 0.00002 2.69675 R8 2.06487 0.00001 -0.00001 0.00001 0.00000 2.06487 R9 2.06007 0.00001 -0.00003 0.00003 0.00000 2.06007 R10 2.87774 0.00000 0.00007 -0.00001 0.00006 2.87780 R11 2.06209 0.00001 -0.00001 0.00001 0.00000 2.06209 R12 2.85489 0.00000 0.00001 0.00002 0.00003 2.85492 R13 2.76939 0.00002 -0.00013 0.00004 -0.00009 2.76930 R14 2.05385 0.00001 -0.00002 0.00003 0.00001 2.05386 R15 2.06031 0.00001 -0.00001 0.00001 0.00000 2.06031 R16 2.05755 0.00001 -0.00001 0.00002 0.00000 2.05755 R17 2.68962 0.00001 -0.00005 0.00006 0.00001 2.68964 R18 1.81833 0.00002 -0.00003 0.00004 0.00001 1.81833 R19 2.45390 -0.00001 0.00000 0.00000 0.00000 2.45390 A1 1.89412 0.00000 -0.00002 -0.00001 -0.00003 1.89410 A2 1.88146 0.00000 0.00001 0.00002 0.00003 1.88149 A3 1.92359 0.00000 -0.00003 0.00003 0.00000 1.92359 A4 1.90326 0.00000 0.00001 -0.00001 0.00000 1.90326 A5 1.92843 0.00000 0.00000 -0.00002 -0.00002 1.92842 A6 1.93190 0.00000 0.00003 -0.00002 0.00002 1.93192 A7 1.91822 0.00000 0.00003 0.00000 0.00004 1.91825 A8 1.95482 0.00000 0.00004 0.00001 0.00004 1.95487 A9 1.94851 0.00000 0.00002 0.00000 0.00003 1.94854 A10 1.91153 0.00000 -0.00005 -0.00004 -0.00009 1.91144 A11 1.87993 0.00000 -0.00001 0.00000 -0.00001 1.87992 A12 1.84817 0.00000 -0.00004 0.00003 -0.00001 1.84817 A13 1.91448 0.00001 0.00003 0.00005 0.00009 1.91456 A14 1.86319 0.00000 -0.00005 -0.00004 -0.00009 1.86310 A15 2.00273 -0.00001 -0.00006 -0.00008 -0.00014 2.00259 A16 1.87911 0.00000 0.00003 0.00000 0.00003 1.87914 A17 1.92292 0.00000 0.00002 0.00001 0.00003 1.92295 A18 1.87628 0.00001 0.00003 0.00006 0.00009 1.87637 A19 1.91980 0.00000 -0.00002 0.00000 -0.00002 1.91979 A20 2.02012 -0.00001 -0.00010 -0.00005 -0.00015 2.01996 A21 1.89796 0.00001 0.00012 0.00003 0.00015 1.89811 A22 1.94211 0.00000 -0.00004 0.00001 -0.00004 1.94207 A23 1.84045 0.00000 0.00008 -0.00002 0.00007 1.84051 A24 1.83223 0.00000 -0.00002 0.00004 0.00002 1.83224 A25 1.90893 0.00000 -0.00006 -0.00002 -0.00008 1.90885 A26 1.92698 0.00000 0.00002 -0.00001 0.00001 1.92698 A27 1.93088 0.00000 0.00000 0.00002 0.00003 1.93090 A28 1.89188 0.00000 0.00005 0.00003 0.00009 1.89197 A29 1.90634 0.00000 -0.00001 -0.00001 -0.00002 1.90632 A30 1.89828 0.00000 0.00000 -0.00001 -0.00001 1.89827 A31 1.89123 0.00000 0.00003 -0.00003 0.00000 1.89123 A32 1.77484 0.00000 0.00002 -0.00002 0.00000 1.77484 A33 1.96136 0.00002 -0.00003 0.00006 0.00004 1.96140 D1 -1.02895 0.00000 -0.00051 -0.00005 -0.00056 -1.02951 D2 1.10005 0.00000 -0.00052 -0.00010 -0.00063 1.09943 D3 -3.11388 0.00000 -0.00053 -0.00005 -0.00059 -3.11447 D4 -3.12224 0.00000 -0.00046 -0.00005 -0.00052 -3.12275 D5 -0.99324 0.00000 -0.00048 -0.00010 -0.00058 -0.99382 D6 1.07602 0.00000 -0.00049 -0.00005 -0.00054 1.07548 D7 1.05080 0.00000 -0.00050 -0.00002 -0.00052 1.05028 D8 -3.10339 0.00000 -0.00051 -0.00007 -0.00058 -3.10397 D9 -1.03413 0.00000 -0.00052 -0.00002 -0.00054 -1.03467 D10 1.11895 0.00000 -0.00092 -0.00068 -0.00160 1.11735 D11 -0.91225 0.00000 -0.00094 -0.00070 -0.00164 -0.91389 D12 -2.98896 0.00000 -0.00091 -0.00069 -0.00160 -2.99056 D13 -3.03142 0.00000 -0.00089 -0.00071 -0.00159 -3.03301 D14 1.22056 0.00000 -0.00091 -0.00072 -0.00163 1.21894 D15 -0.85614 0.00000 -0.00088 -0.00071 -0.00159 -0.85773 D16 -1.00883 0.00000 -0.00094 -0.00072 -0.00166 -1.01049 D17 -3.04004 0.00000 -0.00097 -0.00073 -0.00169 -3.04173 D18 1.16644 0.00000 -0.00093 -0.00072 -0.00166 1.16479 D19 1.23909 0.00000 -0.00013 -0.00007 -0.00020 1.23889 D20 -0.86833 0.00000 -0.00018 -0.00008 -0.00025 -0.86858 D21 -2.91227 0.00000 -0.00010 -0.00004 -0.00014 -2.91240 D22 0.74041 0.00000 -0.00115 -0.00090 -0.00205 0.73836 D23 -1.47908 0.00000 -0.00100 -0.00086 -0.00186 -1.48094 D24 2.74780 0.00000 -0.00100 -0.00090 -0.00190 2.74590 D25 2.91123 0.00000 -0.00114 -0.00088 -0.00202 2.90921 D26 0.69174 0.00000 -0.00099 -0.00084 -0.00183 0.68991 D27 -1.36457 0.00000 -0.00099 -0.00088 -0.00187 -1.36643 D28 -1.32895 0.00000 -0.00108 -0.00084 -0.00191 -1.33086 D29 2.73474 0.00000 -0.00092 -0.00080 -0.00172 2.73302 D30 0.67844 0.00000 -0.00092 -0.00084 -0.00176 0.67668 D31 1.08613 0.00000 0.00004 -0.00016 -0.00012 1.08601 D32 -0.99420 0.00000 0.00000 -0.00018 -0.00018 -0.99438 D33 -3.09647 0.00000 -0.00001 -0.00018 -0.00019 -3.09665 D34 -1.12215 0.00000 0.00019 -0.00013 0.00006 -1.12209 D35 3.08070 0.00000 0.00015 -0.00015 0.00000 3.08071 D36 0.97844 0.00000 0.00014 -0.00014 0.00000 0.97844 D37 -3.10459 0.00000 0.00012 -0.00013 -0.00001 -3.10459 D38 1.09827 0.00000 0.00008 -0.00015 -0.00007 1.09820 D39 -1.00400 0.00000 0.00007 -0.00015 -0.00007 -1.00407 D40 -1.18011 0.00000 0.00007 0.00036 0.00043 -1.17968 D41 0.87822 0.00000 0.00015 0.00037 0.00052 0.87874 D42 2.93111 0.00000 0.00013 0.00039 0.00052 2.93163 D43 -1.91502 0.00000 0.00020 -0.00019 0.00001 -1.91501 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006460 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-2.487004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.542943 2.640974 0.063793 2 6 0 -1.978134 1.684596 0.352567 3 1 0 -2.047442 1.649804 1.440675 4 1 0 -2.980614 1.634193 -0.069138 5 6 0 -1.121648 0.541823 -0.162147 6 1 0 -1.042778 0.596931 -1.252158 7 6 0 0.271638 0.553100 0.449610 8 1 0 0.201980 0.387194 1.527376 9 1 0 0.674807 1.553976 0.294319 10 6 0 1.248654 -0.435904 -0.172028 11 1 0 1.143806 -0.431340 -1.258183 12 6 0 1.197383 -1.842171 0.377677 13 1 0 0.216374 -2.268743 0.185549 14 1 0 1.364841 -1.835589 1.454989 15 1 0 1.957321 -2.465289 -0.091073 16 8 0 -1.683498 -0.727531 0.168861 17 8 0 -2.850252 -0.921554 -0.622852 18 1 0 -3.547432 -0.849374 0.036388 19 8 0 2.615203 0.023745 0.090288 20 8 0 2.897216 1.122384 -0.541918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089697 0.000000 3 H 1.769954 1.090868 0.000000 4 H 1.760164 1.088734 1.774990 0.000000 5 C 2.152898 1.518034 2.157256 2.158165 0.000000 6 H 2.481936 2.152452 3.060922 2.496129 1.094249 7 C 2.792986 2.520153 2.750109 3.466266 1.521716 8 H 3.204115 2.795769 2.581008 3.772635 2.151835 9 H 2.480548 2.656793 2.955326 3.674321 2.111887 10 C 4.161226 3.896650 4.220810 4.709841 2.564056 11 H 4.290146 4.101001 4.668946 4.763517 2.698263 12 C 5.263696 4.745800 4.883927 5.453477 3.369383 13 H 5.216832 4.524671 4.696298 5.051585 3.132168 14 H 5.516362 4.978204 4.877689 5.765877 3.801296 15 H 6.192718 5.736390 5.942926 6.417900 4.304397 16 O 3.373072 2.436988 2.720604 2.704975 1.427060 17 O 3.856442 2.916171 3.393307 2.618289 2.311232 18 H 4.025078 2.997277 3.235411 2.549612 2.803440 19 O 4.913325 4.891417 5.119362 5.825129 3.781030 20 O 4.731597 4.988509 5.353362 5.918982 4.078302 6 7 8 9 10 6 H 0.000000 7 C 2.150726 0.000000 8 H 3.052740 1.092684 0.000000 9 H 2.501524 1.090143 1.762208 0.000000 10 C 2.735706 1.522868 2.158933 2.122829 0.000000 11 H 2.416304 2.155541 3.052273 2.563533 1.091213 12 C 3.691057 2.568950 2.698648 3.437128 1.510758 13 H 3.444496 2.834710 2.975686 3.851645 2.133720 14 H 4.363763 2.812778 2.509631 3.648624 2.149372 15 H 4.441385 3.499220 3.719846 4.236492 2.151085 16 O 2.045487 2.354017 2.577441 3.283690 2.966272 17 O 2.443110 3.615381 3.956315 4.404032 4.152124 18 H 3.166298 4.089374 4.220218 4.865174 4.818385 19 O 3.938468 2.429327 2.832130 2.479591 1.465450 20 O 4.037833 2.863716 3.476604 2.413434 2.298442 11 12 13 14 15 11 H 0.000000 12 C 2.160868 0.000000 13 H 2.514069 1.086856 0.000000 14 H 3.063017 1.090269 1.765807 0.000000 15 H 2.482116 1.088811 1.773710 1.771401 0.000000 16 O 3.180854 3.096047 2.446452 3.489168 4.042640 17 O 4.073875 4.269888 3.445668 4.787473 5.077270 18 H 4.884505 4.859567 4.025307 5.207253 5.738444 19 O 2.047067 2.361027 3.319482 2.623536 2.580890 20 O 2.449804 3.538880 4.383590 3.883995 3.736049 16 17 18 19 20 16 O 0.000000 17 O 1.423295 0.000000 18 H 1.872603 0.962220 0.000000 19 O 4.364565 5.592259 6.224413 0.000000 20 O 4.991025 6.100625 6.764300 1.298546 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.529497 -2.653767 0.061129 2 6 0 1.969693 -1.699268 0.348530 3 1 0 2.040853 -1.664020 1.436503 4 1 0 2.971748 -1.653955 -0.074762 5 6 0 1.117873 -0.552794 -0.165694 6 1 0 1.037051 -0.608313 -1.255541 7 6 0 -0.274501 -0.556980 0.448225 8 1 0 -0.202383 -0.390627 1.525761 9 1 0 -0.682681 -1.556032 0.294289 10 6 0 -1.247751 0.436226 -0.172624 11 1 0 -1.144610 0.430375 -1.258936 12 6 0 -1.188919 1.842629 0.375973 13 1 0 -0.206185 2.264376 0.182017 14 1 0 -1.354737 1.837626 1.453547 15 1 0 -1.946602 2.469027 -0.092057 16 8 0 1.686285 0.714103 0.163516 17 8 0 2.852722 0.901984 -0.630141 18 1 0 3.550571 0.826955 0.028072 19 8 0 -2.616069 -0.016708 0.092141 20 8 0 -2.904299 -1.114445 -0.538825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7432292 0.8667500 0.7098009 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 492.2101387909 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 = 492.1984249537 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000017 -0.000134 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) = -497.865689121 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000213 0.000004598 -0.000001258 2 6 0.000008114 0.000003415 0.000003851 3 1 0.000000268 0.000000253 0.000005712 4 1 -0.000007165 -0.000000891 -0.000001106 5 6 -0.000003204 -0.000016411 -0.000002238 6 1 0.000001525 0.000003994 -0.000001839 7 6 0.000003285 -0.000009087 -0.000002147 8 1 0.000000981 -0.000000827 0.000004870 9 1 -0.000000289 0.000005803 0.000000385 10 6 -0.000042570 -0.000006279 0.000007960 11 1 0.000003997 -0.000001500 -0.000007613 12 6 0.000006283 0.000009635 -0.000003365 13 1 -0.000007772 -0.000001702 -0.000002151 14 1 0.000002956 0.000000734 0.000002883 15 1 0.000001158 -0.000005794 -0.000003183 16 8 0.000002821 0.000006088 0.000002388 17 8 0.000009658 -0.000000665 -0.000017865 18 1 -0.000013800 0.000002370 0.000014954 19 8 0.000030881 0.000014974 -0.000004940 20 8 0.000002660 -0.000008707 0.000004702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042570 RMS 0.000009238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033825 RMS 0.000005195 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.44D-08 DEPred=-2.49D-08 R= 5.81D-01 Trust test= 5.81D-01 RLast= 7.73D-03 DXMaxT set to 4.75D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00410 0.00455 0.00533 0.00679 Eigenvalues --- 0.00700 0.01151 0.03542 0.04136 0.04460 Eigenvalues --- 0.04873 0.04890 0.05301 0.05605 0.05689 Eigenvalues --- 0.05751 0.05835 0.07690 0.08337 0.08585 Eigenvalues --- 0.12367 0.15881 0.15931 0.16003 0.16019 Eigenvalues --- 0.16052 0.16161 0.16610 0.17396 0.18532 Eigenvalues --- 0.19705 0.20948 0.24786 0.25952 0.29195 Eigenvalues --- 0.30327 0.30995 0.31120 0.33301 0.33890 Eigenvalues --- 0.33962 0.34079 0.34119 0.34180 0.34204 Eigenvalues --- 0.34335 0.34392 0.34894 0.35636 0.37646 Eigenvalues --- 0.41697 0.44465 0.54788 0.57480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.92566857D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52721 -0.75571 0.05588 0.14649 0.02613 Iteration 1 RMS(Cart)= 0.00090511 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00001 0.00000 0.00001 2.05924 R2 2.06144 0.00000 0.00002 0.00000 0.00001 2.06145 R3 2.05741 0.00001 0.00001 0.00000 0.00001 2.05742 R4 2.86867 0.00001 0.00000 0.00001 0.00001 2.86868 R5 2.06783 0.00000 0.00001 -0.00001 0.00000 2.06784 R6 2.87563 0.00000 0.00001 0.00000 0.00001 2.87564 R7 2.69675 -0.00001 0.00001 -0.00002 -0.00001 2.69674 R8 2.06487 0.00000 0.00001 -0.00001 0.00001 2.06488 R9 2.06007 0.00001 0.00001 0.00000 0.00001 2.06008 R10 2.87780 0.00000 0.00001 0.00000 0.00001 2.87781 R11 2.06209 0.00001 0.00002 0.00000 0.00001 2.06211 R12 2.85492 -0.00001 0.00000 -0.00001 -0.00001 2.85491 R13 2.76930 0.00003 0.00002 0.00005 0.00007 2.76937 R14 2.05386 0.00001 0.00002 0.00000 0.00002 2.05388 R15 2.06031 0.00000 0.00001 0.00000 0.00001 2.06032 R16 2.05755 0.00001 0.00001 0.00000 0.00001 2.05757 R17 2.68964 0.00001 0.00003 0.00001 0.00003 2.68967 R18 1.81833 0.00002 0.00003 -0.00001 0.00003 1.81836 R19 2.45390 -0.00001 0.00000 -0.00003 -0.00003 2.45387 A1 1.89410 0.00000 -0.00001 0.00000 0.00000 1.89410 A2 1.88149 0.00000 0.00001 0.00000 0.00001 1.88149 A3 1.92359 0.00000 0.00001 0.00001 0.00002 1.92360 A4 1.90326 0.00000 0.00000 -0.00001 -0.00001 1.90326 A5 1.92842 0.00000 0.00000 0.00000 0.00000 1.92842 A6 1.93192 0.00000 -0.00001 -0.00001 -0.00001 1.93191 A7 1.91825 0.00000 0.00001 0.00000 0.00001 1.91826 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.94854 0.00000 -0.00001 0.00003 0.00002 1.94856 A10 1.91144 0.00000 -0.00002 -0.00004 -0.00006 1.91138 A11 1.87992 0.00000 0.00001 0.00000 0.00001 1.87993 A12 1.84817 0.00000 0.00001 0.00002 0.00002 1.84819 A13 1.91456 0.00000 0.00004 0.00000 0.00004 1.91460 A14 1.86310 0.00000 -0.00003 -0.00003 -0.00007 1.86303 A15 2.00259 0.00000 -0.00005 -0.00001 -0.00006 2.00253 A16 1.87914 0.00000 0.00001 0.00000 0.00000 1.87915 A17 1.92295 0.00000 0.00000 0.00001 0.00002 1.92297 A18 1.87637 0.00000 0.00003 0.00003 0.00007 1.87644 A19 1.91979 0.00000 0.00001 0.00003 0.00003 1.91982 A20 2.01996 0.00000 -0.00006 0.00000 -0.00006 2.01990 A21 1.89811 0.00001 0.00006 0.00004 0.00010 1.89821 A22 1.94207 0.00000 -0.00001 0.00001 0.00000 1.94207 A23 1.84051 0.00000 0.00002 -0.00004 -0.00003 1.84049 A24 1.83224 -0.00001 -0.00001 -0.00004 -0.00004 1.83220 A25 1.90885 0.00000 -0.00003 -0.00002 -0.00005 1.90880 A26 1.92698 0.00000 0.00000 -0.00002 -0.00002 1.92697 A27 1.93090 0.00000 0.00001 0.00003 0.00005 1.93095 A28 1.89197 0.00000 0.00003 0.00001 0.00004 1.89201 A29 1.90632 0.00000 -0.00001 -0.00001 -0.00001 1.90630 A30 1.89827 0.00000 0.00000 0.00000 -0.00001 1.89826 A31 1.89123 0.00000 -0.00002 0.00000 -0.00001 1.89122 A32 1.77484 0.00000 -0.00002 0.00000 -0.00002 1.77482 A33 1.96140 0.00001 0.00005 -0.00003 0.00001 1.96141 D1 -1.02951 0.00000 -0.00009 0.00014 0.00005 -1.02946 D2 1.09943 0.00000 -0.00011 0.00008 -0.00002 1.09940 D3 -3.11447 0.00000 -0.00010 0.00012 0.00002 -3.11444 D4 -3.12275 0.00000 -0.00009 0.00013 0.00004 -3.12271 D5 -0.99382 0.00000 -0.00011 0.00007 -0.00003 -0.99385 D6 1.07548 0.00000 -0.00010 0.00011 0.00001 1.07549 D7 1.05028 0.00000 -0.00008 0.00014 0.00006 1.05034 D8 -3.10397 0.00000 -0.00009 0.00008 -0.00001 -3.10398 D9 -1.03467 0.00000 -0.00009 0.00012 0.00004 -1.03464 D10 1.11735 0.00000 -0.00051 -0.00019 -0.00070 1.11665 D11 -0.91389 0.00000 -0.00052 -0.00016 -0.00068 -0.91457 D12 -2.99056 0.00000 -0.00051 -0.00018 -0.00069 -2.99125 D13 -3.03301 0.00000 -0.00051 -0.00022 -0.00073 -3.03374 D14 1.21894 0.00000 -0.00052 -0.00019 -0.00071 1.21822 D15 -0.85773 0.00000 -0.00051 -0.00021 -0.00072 -0.85845 D16 -1.01049 0.00000 -0.00050 -0.00023 -0.00074 -1.01123 D17 -3.04173 0.00000 -0.00052 -0.00021 -0.00073 -3.04245 D18 1.16479 0.00000 -0.00050 -0.00023 -0.00073 1.16406 D19 1.23889 0.00000 -0.00007 0.00008 0.00002 1.23891 D20 -0.86858 0.00000 -0.00008 0.00007 -0.00001 -0.86859 D21 -2.91240 0.00000 -0.00006 0.00011 0.00005 -2.91236 D22 0.73836 0.00000 -0.00067 -0.00026 -0.00093 0.73743 D23 -1.48094 0.00000 -0.00061 -0.00029 -0.00090 -1.48185 D24 2.74590 0.00000 -0.00061 -0.00027 -0.00088 2.74502 D25 2.90921 0.00000 -0.00065 -0.00026 -0.00091 2.90830 D26 0.68991 0.00000 -0.00059 -0.00029 -0.00088 0.68902 D27 -1.36643 0.00000 -0.00059 -0.00027 -0.00086 -1.36730 D28 -1.33086 0.00000 -0.00062 -0.00024 -0.00085 -1.33172 D29 2.73302 0.00000 -0.00056 -0.00027 -0.00083 2.73219 D30 0.67668 0.00000 -0.00056 -0.00025 -0.00081 0.67587 D31 1.08601 0.00000 -0.00009 -0.00018 -0.00027 1.08574 D32 -0.99438 0.00000 -0.00010 -0.00018 -0.00028 -0.99466 D33 -3.09665 0.00000 -0.00011 -0.00018 -0.00029 -3.09694 D34 -1.12209 0.00000 -0.00004 -0.00022 -0.00026 -1.12235 D35 3.08071 0.00000 -0.00005 -0.00022 -0.00027 3.08043 D36 0.97844 0.00000 -0.00006 -0.00022 -0.00028 0.97816 D37 -3.10459 0.00000 -0.00005 -0.00015 -0.00021 -3.10480 D38 1.09820 0.00000 -0.00007 -0.00015 -0.00022 1.09799 D39 -1.00407 0.00000 -0.00007 -0.00015 -0.00022 -1.00429 D40 -1.17968 0.00000 0.00005 0.00007 0.00013 -1.17955 D41 0.87874 0.00000 0.00010 0.00010 0.00020 0.87895 D42 2.93163 0.00000 0.00009 0.00007 0.00017 2.93179 D43 -1.91501 0.00000 -0.00018 0.00010 -0.00008 -1.91509 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003345 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-6.648364D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.543060 2.641100 0.065072 2 6 0 -1.978209 1.684482 0.353132 3 1 0 -2.047644 1.648933 1.441214 4 1 0 -2.980646 1.634286 -0.068719 5 6 0 -1.121590 0.542113 -0.162273 6 1 0 -1.042556 0.597996 -1.252235 7 6 0 0.271643 0.553074 0.449620 8 1 0 0.201890 0.387144 1.527381 9 1 0 0.674974 1.553900 0.294382 10 6 0 1.248453 -0.436135 -0.172028 11 1 0 1.143035 -0.432187 -1.258137 12 6 0 1.197580 -1.842093 0.378486 13 1 0 0.216394 -2.268713 0.187319 14 1 0 1.365878 -1.834905 1.455668 15 1 0 1.957125 -2.465530 -0.090493 16 8 0 -1.683388 -0.727513 0.167760 17 8 0 -2.850025 -0.921057 -0.624274 18 1 0 -3.547300 -0.849463 0.034949 19 8 0 2.615175 0.023700 0.089279 20 8 0 2.896757 1.122094 -0.543512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089702 0.000000 3 H 1.769962 1.090874 0.000000 4 H 1.760178 1.088741 1.774995 0.000000 5 C 2.152921 1.518041 2.157266 2.158167 0.000000 6 H 2.481950 2.152465 3.060937 2.496157 1.094251 7 C 2.793005 2.520165 2.750137 3.466278 1.521721 8 H 3.203672 2.795493 2.580685 3.772457 2.151870 9 H 2.480778 2.657044 2.955824 3.674488 2.111845 10 C 4.161506 3.896686 4.220700 4.709840 2.564014 11 H 4.290814 4.101054 4.668831 4.763378 2.697907 12 C 5.263873 4.745842 4.883455 5.453694 3.369779 13 H 5.216980 4.524548 4.695324 5.051734 3.132596 14 H 5.516367 4.978413 4.877445 5.766396 3.802032 15 H 6.192993 5.736398 5.942482 6.417986 4.304597 16 O 3.373097 2.437007 2.720636 2.704976 1.427055 17 O 3.856464 2.916200 3.393362 2.618297 2.311233 18 H 4.025160 2.997360 3.235511 2.549677 2.803471 19 O 4.913480 4.891523 5.119666 5.825132 3.780931 20 O 4.731779 4.988542 5.353858 5.918753 4.077847 6 7 8 9 10 6 H 0.000000 7 C 2.150686 0.000000 8 H 3.052764 1.092688 0.000000 9 H 2.501137 1.090149 1.762218 0.000000 10 C 2.735872 1.522871 2.158951 2.122888 0.000000 11 H 2.416220 2.155574 3.052239 2.563970 1.091220 12 C 3.692085 2.568900 2.698306 3.436999 1.510753 13 H 3.446054 2.834491 2.974820 3.851510 2.133687 14 H 4.364894 2.812815 2.509485 3.648278 2.149359 15 H 4.442175 3.499220 3.719692 4.236491 2.151118 16 O 2.045488 2.354038 2.577848 3.283709 2.965813 17 O 2.443113 3.615402 3.956665 4.403971 4.151771 18 H 3.166342 4.089425 4.220542 4.865291 4.817980 19 O 3.938079 2.429449 2.832697 2.479508 1.465489 20 O 4.036726 2.863794 3.477220 2.413472 2.298475 11 12 13 14 15 11 H 0.000000 12 C 2.160866 0.000000 13 H 2.514127 1.086865 0.000000 14 H 3.063008 1.090275 1.765847 0.000000 15 H 2.482059 1.088817 1.773714 1.771405 0.000000 16 O 3.179475 3.096235 2.446396 3.490423 4.042367 17 O 4.072506 4.270474 3.446416 4.789063 5.077304 18 H 4.883179 4.859755 4.025280 5.208538 5.738127 19 O 2.047085 2.361016 3.319476 2.623389 2.581010 20 O 2.449903 3.538883 4.383610 3.883833 3.736199 16 17 18 19 20 16 O 0.000000 17 O 1.423313 0.000000 18 H 1.872613 0.962233 0.000000 19 O 4.364415 5.591971 6.224264 0.000000 20 O 4.990459 6.099713 6.763692 1.298532 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.530014 -2.653635 0.062928 2 6 0 1.970024 -1.698814 0.349559 3 1 0 2.041325 -1.662740 1.437502 4 1 0 2.972020 -1.653573 -0.073897 5 6 0 1.117881 -0.552901 -0.165403 6 1 0 1.036884 -0.609265 -1.255196 7 6 0 -0.274429 -0.556955 0.448674 8 1 0 -0.202223 -0.390512 1.526194 9 1 0 -0.682617 -1.556028 0.294850 10 6 0 -1.247633 0.436270 -0.172223 11 1 0 -1.143935 0.430993 -1.258492 12 6 0 -1.189410 1.842406 0.377109 13 1 0 -0.206565 2.264343 0.184077 14 1 0 -1.356053 1.836831 1.454559 15 1 0 -1.946802 2.468979 -0.091171 16 8 0 1.686049 0.714372 0.162757 17 8 0 2.852327 0.901913 -0.631249 18 1 0 3.550295 0.827613 0.026940 19 8 0 -2.616052 -0.017046 0.091579 20 8 0 -2.903692 -1.114620 -0.539911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7426505 0.8667688 0.7098988 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 492.2100998721 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 = 492.1983862378 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000009 -0.000064 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) = -497.865689124 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 -0.000000094 0.000001128 -0.000001103 2 6 0.000005223 0.000000159 0.000005033 3 1 0.000000392 0.000000320 0.000001577 4 1 -0.000002730 0.000000671 -0.000000042 5 6 -0.000000650 -0.000010377 -0.000001918 6 1 -0.000000503 0.000002509 0.000000079 7 6 0.000004500 -0.000004322 -0.000000708 8 1 0.000000843 -0.000000946 0.000001188 9 1 0.000000753 0.000001441 0.000000540 10 6 -0.000025006 -0.000005580 0.000001829 11 1 0.000002950 0.000000543 -0.000001594 12 6 0.000000997 0.000002682 -0.000002764 13 1 -0.000003473 -0.000001280 -0.000000175 14 1 0.000001375 0.000000013 0.000000045 15 1 -0.000001254 -0.000001818 -0.000001782 16 8 -0.000002320 0.000005773 -0.000003498 17 8 0.000007528 0.000001480 -0.000001023 18 1 -0.000004735 0.000001355 0.000004645 19 8 0.000013808 0.000005786 0.000000051 20 8 0.000002399 0.000000461 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025006 RMS 0.000004703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017640 RMS 0.000002483 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 2 3 4 5 6 7 8 9 10 11 DE= -3.44D-09 DEPred=-6.65D-09 R= 5.17D-01 Trust test= 5.17D-01 RLast= 3.50D-03 DXMaxT set to 4.75D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00365 0.00440 0.00507 0.00682 Eigenvalues --- 0.00708 0.01150 0.03548 0.04134 0.04391 Eigenvalues --- 0.04851 0.04900 0.05318 0.05613 0.05692 Eigenvalues --- 0.05753 0.05837 0.07749 0.08371 0.08590 Eigenvalues --- 0.12298 0.15799 0.15879 0.15995 0.16031 Eigenvalues --- 0.16060 0.16169 0.16632 0.17348 0.18837 Eigenvalues --- 0.19681 0.20889 0.24701 0.25748 0.28938 Eigenvalues --- 0.30311 0.30684 0.31153 0.33218 0.33895 Eigenvalues --- 0.33914 0.33992 0.34085 0.34181 0.34205 Eigenvalues --- 0.34333 0.34371 0.35133 0.36112 0.36723 Eigenvalues --- 0.38086 0.43747 0.52753 0.56764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.07071788D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.50905 -0.47130 -0.25893 0.23151 -0.01033 Iteration 1 RMS(Cart)= 0.00036847 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00000 0.00001 0.00000 0.00000 2.05924 R2 2.06145 0.00000 0.00001 0.00000 0.00000 2.06146 R3 2.05742 0.00000 0.00001 0.00000 0.00001 2.05743 R4 2.86868 0.00000 0.00001 0.00000 0.00001 2.86869 R5 2.06784 0.00000 0.00000 0.00000 0.00000 2.06784 R6 2.87564 0.00000 0.00001 0.00000 0.00000 2.87564 R7 2.69674 -0.00001 -0.00001 -0.00002 -0.00002 2.69672 R8 2.06488 0.00000 0.00000 0.00000 0.00000 2.06489 R9 2.06008 0.00000 0.00001 -0.00001 0.00001 2.06009 R10 2.87781 -0.00001 -0.00001 -0.00002 -0.00003 2.87778 R11 2.06211 0.00000 0.00001 0.00000 0.00000 2.06211 R12 2.85491 0.00000 0.00000 0.00000 -0.00001 2.85490 R13 2.76937 0.00002 0.00006 0.00002 0.00008 2.76945 R14 2.05388 0.00000 0.00001 0.00000 0.00001 2.05389 R15 2.06032 0.00000 0.00001 0.00000 0.00001 2.06033 R16 2.05757 0.00000 0.00001 -0.00001 0.00000 2.05757 R17 2.68967 0.00000 0.00003 -0.00004 -0.00001 2.68966 R18 1.81836 0.00001 0.00002 0.00000 0.00001 1.81837 R19 2.45387 0.00000 -0.00001 0.00000 -0.00001 2.45386 A1 1.89410 0.00000 0.00000 0.00001 0.00001 1.89411 A2 1.88149 0.00000 0.00000 -0.00002 -0.00001 1.88148 A3 1.92360 0.00000 0.00002 -0.00001 0.00000 1.92360 A4 1.90326 0.00000 -0.00001 0.00000 0.00000 1.90325 A5 1.92842 0.00000 0.00000 0.00002 0.00001 1.92843 A6 1.93191 0.00000 -0.00001 0.00000 -0.00001 1.93190 A7 1.91826 0.00000 0.00000 0.00000 -0.00001 1.91826 A8 1.95487 0.00000 0.00000 0.00000 -0.00001 1.95486 A9 1.94856 0.00000 0.00001 -0.00001 0.00000 1.94856 A10 1.91138 0.00000 -0.00003 0.00001 -0.00001 1.91136 A11 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A12 1.84819 0.00000 0.00002 -0.00001 0.00001 1.84820 A13 1.91460 0.00000 0.00001 0.00001 0.00002 1.91462 A14 1.86303 0.00000 -0.00002 0.00000 -0.00002 1.86301 A15 2.00253 0.00000 -0.00002 -0.00001 -0.00004 2.00249 A16 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A17 1.92297 0.00000 0.00000 0.00000 0.00001 1.92297 A18 1.87644 0.00000 0.00003 0.00000 0.00003 1.87647 A19 1.91982 0.00000 0.00002 0.00001 0.00003 1.91985 A20 2.01990 0.00000 -0.00001 -0.00001 -0.00003 2.01988 A21 1.89821 0.00000 0.00003 0.00000 0.00002 1.89823 A22 1.94207 0.00000 0.00001 0.00001 0.00002 1.94209 A23 1.84049 0.00000 -0.00003 0.00000 -0.00003 1.84045 A24 1.83220 0.00000 -0.00001 0.00000 -0.00001 1.83219 A25 1.90880 0.00000 -0.00001 0.00000 -0.00001 1.90879 A26 1.92697 0.00000 -0.00001 -0.00001 -0.00002 1.92695 A27 1.93095 0.00000 0.00002 0.00000 0.00003 1.93098 A28 1.89201 0.00000 0.00001 0.00000 0.00001 1.89202 A29 1.90630 0.00000 -0.00001 0.00000 -0.00001 1.90630 A30 1.89826 0.00000 0.00000 0.00000 -0.00001 1.89826 A31 1.89122 0.00000 -0.00001 0.00001 0.00000 1.89122 A32 1.77482 0.00000 -0.00001 0.00002 0.00000 1.77482 A33 1.96141 0.00001 0.00001 0.00000 0.00002 1.96143 D1 -1.02946 0.00000 0.00011 0.00003 0.00015 -1.02931 D2 1.09940 0.00000 0.00008 0.00005 0.00012 1.09952 D3 -3.11444 0.00000 0.00011 0.00003 0.00013 -3.11431 D4 -3.12271 0.00000 0.00010 0.00002 0.00012 -3.12259 D5 -0.99385 0.00000 0.00006 0.00003 0.00010 -0.99375 D6 1.07549 0.00000 0.00009 0.00001 0.00011 1.07560 D7 1.05034 0.00000 0.00012 0.00001 0.00013 1.05047 D8 -3.10398 0.00000 0.00008 0.00002 0.00010 -3.10388 D9 -1.03464 0.00000 0.00011 0.00000 0.00011 -1.03453 D10 1.11665 0.00000 -0.00021 -0.00004 -0.00024 1.11641 D11 -0.91457 0.00000 -0.00020 -0.00004 -0.00024 -0.91482 D12 -2.99125 0.00000 -0.00021 -0.00004 -0.00025 -2.99150 D13 -3.03374 0.00000 -0.00023 -0.00003 -0.00027 -3.03400 D14 1.21822 0.00000 -0.00022 -0.00004 -0.00026 1.21796 D15 -0.85845 0.00000 -0.00023 -0.00004 -0.00027 -0.85872 D16 -1.01123 0.00000 -0.00023 -0.00002 -0.00025 -1.01148 D17 -3.04245 0.00000 -0.00022 -0.00003 -0.00025 -3.04270 D18 1.16406 0.00000 -0.00023 -0.00002 -0.00025 1.16380 D19 1.23891 0.00000 0.00003 -0.00002 0.00001 1.23892 D20 -0.86859 0.00000 0.00003 -0.00002 0.00001 -0.86859 D21 -2.91236 0.00000 0.00004 -0.00003 0.00001 -2.91235 D22 0.73743 0.00000 -0.00028 -0.00009 -0.00037 0.73706 D23 -1.48185 0.00000 -0.00029 -0.00010 -0.00039 -1.48224 D24 2.74502 0.00000 -0.00029 -0.00009 -0.00038 2.74464 D25 2.90830 0.00000 -0.00027 -0.00009 -0.00036 2.90794 D26 0.68902 0.00000 -0.00029 -0.00010 -0.00039 0.68864 D27 -1.36730 0.00000 -0.00028 -0.00009 -0.00038 -1.36767 D28 -1.33172 0.00000 -0.00025 -0.00009 -0.00034 -1.33206 D29 2.73219 0.00000 -0.00027 -0.00010 -0.00037 2.73182 D30 0.67587 0.00000 -0.00027 -0.00009 -0.00035 0.67551 D31 1.08574 0.00000 -0.00015 -0.00010 -0.00025 1.08549 D32 -0.99466 0.00000 -0.00015 -0.00010 -0.00025 -0.99491 D33 -3.09694 0.00000 -0.00015 -0.00010 -0.00025 -3.09719 D34 -1.12235 0.00000 -0.00017 -0.00011 -0.00028 -1.12263 D35 3.08043 0.00000 -0.00017 -0.00011 -0.00028 3.08016 D36 0.97816 0.00000 -0.00017 -0.00010 -0.00028 0.97788 D37 -3.10480 0.00000 -0.00013 -0.00011 -0.00024 -3.10504 D38 1.09799 0.00000 -0.00013 -0.00011 -0.00024 1.09774 D39 -1.00429 0.00000 -0.00013 -0.00011 -0.00024 -1.00453 D40 -1.17955 0.00000 0.00007 0.00002 0.00010 -1.17945 D41 0.87895 0.00000 0.00009 0.00003 0.00012 0.87907 D42 2.93179 0.00000 0.00008 0.00004 0.00012 2.93191 D43 -1.91509 0.00000 -0.00009 0.00004 -0.00005 -1.91514 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.516273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.518 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0901 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5229 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5108 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4655 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0869 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2985 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5237 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8016 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2144 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0485 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.49 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6901 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9083 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0059 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.6443 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5138 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7119 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.8935 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6986 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.7437 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.7365 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.6671 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.178 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5118 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9976 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.732 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.7592 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2725 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.452 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.9775 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3661 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4071 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6354 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4042 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2232 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7624 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3589 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6895 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3805 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.9838 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.991 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4444 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.9184 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.9436 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.621 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.1803 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.845 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.2804 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.9794 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -52.4012 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -171.386 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -173.8204 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 69.799 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -49.1858 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -57.9392 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -174.3198 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 66.6955 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.9842 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.7668 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.8657 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 42.2517 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -84.9035 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 157.2779 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 166.6334 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 39.4782 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -78.3403 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -76.3019 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 156.5429 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 38.7244 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.2082 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.9898 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.4415 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -64.3061 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.4959 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.0442 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.892 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 62.91 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.5417 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -67.5832 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 50.3598 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 167.9793 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -109.7264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.543060 2.641100 0.065072 2 6 0 -1.978209 1.684482 0.353132 3 1 0 -2.047644 1.648933 1.441214 4 1 0 -2.980646 1.634286 -0.068719 5 6 0 -1.121590 0.542113 -0.162273 6 1 0 -1.042556 0.597996 -1.252235 7 6 0 0.271643 0.553074 0.449620 8 1 0 0.201890 0.387144 1.527381 9 1 0 0.674974 1.553900 0.294382 10 6 0 1.248453 -0.436135 -0.172028 11 1 0 1.143035 -0.432187 -1.258137 12 6 0 1.197580 -1.842093 0.378486 13 1 0 0.216394 -2.268713 0.187319 14 1 0 1.365878 -1.834905 1.455668 15 1 0 1.957125 -2.465530 -0.090493 16 8 0 -1.683388 -0.727513 0.167760 17 8 0 -2.850025 -0.921057 -0.624274 18 1 0 -3.547300 -0.849463 0.034949 19 8 0 2.615175 0.023700 0.089279 20 8 0 2.896757 1.122094 -0.543512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089702 0.000000 3 H 1.769962 1.090874 0.000000 4 H 1.760178 1.088741 1.774995 0.000000 5 C 2.152921 1.518041 2.157266 2.158167 0.000000 6 H 2.481950 2.152465 3.060937 2.496157 1.094251 7 C 2.793005 2.520165 2.750137 3.466278 1.521721 8 H 3.203672 2.795493 2.580685 3.772457 2.151870 9 H 2.480778 2.657044 2.955824 3.674488 2.111845 10 C 4.161506 3.896686 4.220700 4.709840 2.564014 11 H 4.290814 4.101054 4.668831 4.763378 2.697907 12 C 5.263873 4.745842 4.883455 5.453694 3.369779 13 H 5.216980 4.524548 4.695324 5.051734 3.132596 14 H 5.516367 4.978413 4.877445 5.766396 3.802032 15 H 6.192993 5.736398 5.942482 6.417986 4.304597 16 O 3.373097 2.437007 2.720636 2.704976 1.427055 17 O 3.856464 2.916200 3.393362 2.618297 2.311233 18 H 4.025160 2.997360 3.235511 2.549677 2.803471 19 O 4.913480 4.891523 5.119666 5.825132 3.780931 20 O 4.731779 4.988542 5.353858 5.918753 4.077847 6 7 8 9 10 6 H 0.000000 7 C 2.150686 0.000000 8 H 3.052764 1.092688 0.000000 9 H 2.501137 1.090149 1.762218 0.000000 10 C 2.735872 1.522871 2.158951 2.122888 0.000000 11 H 2.416220 2.155574 3.052239 2.563970 1.091220 12 C 3.692085 2.568900 2.698306 3.436999 1.510753 13 H 3.446054 2.834491 2.974820 3.851510 2.133687 14 H 4.364894 2.812815 2.509485 3.648278 2.149359 15 H 4.442175 3.499220 3.719692 4.236491 2.151118 16 O 2.045488 2.354038 2.577848 3.283709 2.965813 17 O 2.443113 3.615402 3.956665 4.403971 4.151771 18 H 3.166342 4.089425 4.220542 4.865291 4.817980 19 O 3.938079 2.429449 2.832697 2.479508 1.465489 20 O 4.036726 2.863794 3.477220 2.413472 2.298475 11 12 13 14 15 11 H 0.000000 12 C 2.160866 0.000000 13 H 2.514127 1.086865 0.000000 14 H 3.063008 1.090275 1.765847 0.000000 15 H 2.482059 1.088817 1.773714 1.771405 0.000000 16 O 3.179475 3.096235 2.446396 3.490423 4.042367 17 O 4.072506 4.270474 3.446416 4.789063 5.077304 18 H 4.883179 4.859755 4.025280 5.208538 5.738127 19 O 2.047085 2.361016 3.319476 2.623389 2.581010 20 O 2.449903 3.538883 4.383610 3.883833 3.736199 16 17 18 19 20 16 O 0.000000 17 O 1.423313 0.000000 18 H 1.872613 0.962233 0.000000 19 O 4.364415 5.591971 6.224264 0.000000 20 O 4.990459 6.099713 6.763692 1.298532 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.530014 -2.653635 0.062928 2 6 0 1.970024 -1.698814 0.349559 3 1 0 2.041325 -1.662740 1.437502 4 1 0 2.972020 -1.653573 -0.073897 5 6 0 1.117881 -0.552901 -0.165403 6 1 0 1.036884 -0.609265 -1.255196 7 6 0 -0.274429 -0.556955 0.448674 8 1 0 -0.202223 -0.390512 1.526194 9 1 0 -0.682617 -1.556028 0.294850 10 6 0 -1.247633 0.436270 -0.172223 11 1 0 -1.143935 0.430993 -1.258492 12 6 0 -1.189410 1.842406 0.377109 13 1 0 -0.206565 2.264343 0.184077 14 1 0 -1.356053 1.836831 1.454559 15 1 0 -1.946802 2.468979 -0.091171 16 8 0 1.686049 0.714372 0.162757 17 8 0 2.852327 0.901913 -0.631249 18 1 0 3.550295 0.827613 0.026940 19 8 0 -2.616052 -0.017046 0.091579 20 8 0 -2.903692 -1.114620 -0.539911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7426505 0.8667688 0.7098988 ********************************************************************** 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 -- -19.37037 -19.32215 -19.31987 -19.31980 -10.35758 Alpha occ. eigenvalues -- -10.35537 -10.30191 -10.28752 -10.28383 -1.30625 Alpha occ. eigenvalues -- -1.24668 -1.03294 -0.99002 -0.89224 -0.85090 Alpha occ. eigenvalues -- -0.80406 -0.71749 -0.69389 -0.64843 -0.62180 Alpha occ. eigenvalues -- -0.60415 -0.58338 -0.56913 -0.55630 -0.53896 Alpha occ. eigenvalues -- -0.52260 -0.49614 -0.48775 -0.47950 -0.47115 Alpha occ. eigenvalues -- -0.44991 -0.44196 -0.43751 -0.40176 -0.36745 Alpha occ. eigenvalues -- -0.36474 -0.35988 Alpha virt. eigenvalues -- 0.02659 0.03735 0.03765 0.04043 0.05313 Alpha virt. eigenvalues -- 0.05559 0.05880 0.06353 0.07457 0.07848 Alpha virt. eigenvalues -- 0.08161 0.09227 0.10453 0.10796 0.11264 Alpha virt. eigenvalues -- 0.11436 0.11811 0.12379 0.13012 0.13302 Alpha virt. eigenvalues -- 0.13770 0.14012 0.14603 0.14771 0.15018 Alpha virt. eigenvalues -- 0.15614 0.15774 0.16310 0.17113 0.17259 Alpha virt. eigenvalues -- 0.17970 0.18675 0.19274 0.19747 0.20211 Alpha virt. eigenvalues -- 0.21031 0.22282 0.22411 0.22980 0.23257 Alpha virt. eigenvalues -- 0.23677 0.24092 0.24323 0.25137 0.25692 Alpha virt. eigenvalues -- 0.26117 0.26325 0.26479 0.26869 0.28131 Alpha virt. eigenvalues -- 0.28502 0.28778 0.29246 0.29866 0.30163 Alpha virt. eigenvalues -- 0.30809 0.31140 0.31868 0.32619 0.32863 Alpha virt. eigenvalues -- 0.33798 0.34151 0.34434 0.34917 0.35370 Alpha virt. eigenvalues -- 0.35612 0.36822 0.36935 0.37682 0.38414 Alpha virt. eigenvalues -- 0.38840 0.39238 0.39493 0.39894 0.40471 Alpha virt. eigenvalues -- 0.40832 0.41363 0.41941 0.42171 0.42729 Alpha virt. eigenvalues -- 0.43189 0.43394 0.43872 0.44124 0.44849 Alpha virt. eigenvalues -- 0.44981 0.45358 0.45638 0.46856 0.47042 Alpha virt. eigenvalues -- 0.47435 0.47872 0.48422 0.49218 0.49899 Alpha virt. eigenvalues -- 0.50309 0.51107 0.51544 0.51902 0.52769 Alpha virt. eigenvalues -- 0.53306 0.54039 0.54220 0.54957 0.55468 Alpha virt. eigenvalues -- 0.56503 0.56716 0.57572 0.58234 0.58895 Alpha virt. eigenvalues -- 0.59023 0.60284 0.60636 0.60971 0.61385 Alpha virt. eigenvalues -- 0.61902 0.62965 0.63544 0.64089 0.64419 Alpha virt. eigenvalues -- 0.66049 0.66759 0.67369 0.68319 0.69722 Alpha virt. eigenvalues -- 0.70414 0.71254 0.71474 0.72475 0.73201 Alpha virt. eigenvalues -- 0.74165 0.74554 0.75032 0.75699 0.76409 Alpha virt. eigenvalues -- 0.76730 0.77398 0.78582 0.79401 0.79653 Alpha virt. eigenvalues -- 0.80273 0.80741 0.80814 0.81868 0.82475 Alpha virt. eigenvalues -- 0.82843 0.84092 0.84436 0.84765 0.85981 Alpha virt. eigenvalues -- 0.86491 0.86922 0.87402 0.88301 0.88699 Alpha virt. eigenvalues -- 0.89226 0.90285 0.90500 0.91271 0.91622 Alpha virt. eigenvalues -- 0.92328 0.92738 0.93490 0.94436 0.94754 Alpha virt. eigenvalues -- 0.95570 0.96076 0.96859 0.97425 0.98109 Alpha virt. eigenvalues -- 0.98868 0.99208 0.99903 1.00458 1.00753 Alpha virt. eigenvalues -- 1.01293 1.02496 1.03075 1.03470 1.04096 Alpha virt. eigenvalues -- 1.04654 1.04835 1.05012 1.05742 1.06660 Alpha virt. eigenvalues -- 1.07532 1.08395 1.08893 1.09598 1.10067 Alpha virt. eigenvalues -- 1.10492 1.11705 1.12951 1.12972 1.14575 Alpha virt. eigenvalues -- 1.15677 1.16257 1.16552 1.17199 1.18071 Alpha virt. eigenvalues -- 1.19141 1.19376 1.19924 1.20671 1.21770 Alpha virt. eigenvalues -- 1.22068 1.23227 1.24000 1.24832 1.25349 Alpha virt. eigenvalues -- 1.27410 1.27639 1.28330 1.29749 1.30114 Alpha virt. eigenvalues -- 1.31520 1.31867 1.33013 1.33742 1.34024 Alpha virt. eigenvalues -- 1.35191 1.35765 1.36780 1.37270 1.37553 Alpha virt. eigenvalues -- 1.38441 1.39546 1.39946 1.40955 1.41205 Alpha virt. eigenvalues -- 1.42742 1.43244 1.44652 1.45519 1.46336 Alpha virt. eigenvalues -- 1.47296 1.48189 1.48616 1.49189 1.49480 Alpha virt. eigenvalues -- 1.50279 1.51528 1.52243 1.52951 1.53712 Alpha virt. eigenvalues -- 1.54482 1.55589 1.55780 1.56479 1.57250 Alpha virt. eigenvalues -- 1.57888 1.59622 1.59685 1.60323 1.60831 Alpha virt. eigenvalues -- 1.60901 1.62014 1.62092 1.62607 1.63685 Alpha virt. eigenvalues -- 1.64807 1.65901 1.67030 1.67449 1.67881 Alpha virt. eigenvalues -- 1.68950 1.70313 1.70613 1.71471 1.71987 Alpha virt. eigenvalues -- 1.72555 1.73169 1.73739 1.74508 1.75566 Alpha virt. eigenvalues -- 1.76498 1.78028 1.78629 1.79420 1.80646 Alpha virt. eigenvalues -- 1.81728 1.82299 1.83359 1.83990 1.84060 Alpha virt. eigenvalues -- 1.86276 1.86542 1.87365 1.88115 1.88958 Alpha virt. eigenvalues -- 1.91467 1.91672 1.92479 1.93229 1.93854 Alpha virt. eigenvalues -- 1.95045 1.96690 1.98525 1.99612 1.99866 Alpha virt. eigenvalues -- 2.00398 2.01624 2.02271 2.03916 2.06248 Alpha virt. eigenvalues -- 2.06903 2.07525 2.08393 2.09397 2.09900 Alpha virt. eigenvalues -- 2.10929 2.11157 2.12807 2.13423 2.14409 Alpha virt. eigenvalues -- 2.14757 2.16177 2.17131 2.17866 2.18388 Alpha virt. eigenvalues -- 2.19828 2.21791 2.22732 2.23670 2.24417 Alpha virt. eigenvalues -- 2.25285 2.25667 2.27873 2.28889 2.29454 Alpha virt. eigenvalues -- 2.30556 2.30777 2.33659 2.33875 2.36023 Alpha virt. eigenvalues -- 2.36745 2.38758 2.39187 2.40601 2.41348 Alpha virt. eigenvalues -- 2.42318 2.44999 2.46183 2.47429 2.47677 Alpha virt. eigenvalues -- 2.50344 2.50791 2.52099 2.52816 2.54524 Alpha virt. eigenvalues -- 2.57407 2.59364 2.61129 2.61878 2.62826 Alpha virt. eigenvalues -- 2.64806 2.67668 2.68976 2.71236 2.71770 Alpha virt. eigenvalues -- 2.73667 2.75091 2.75890 2.77170 2.78904 Alpha virt. eigenvalues -- 2.82304 2.85027 2.86467 2.87746 2.88257 Alpha virt. eigenvalues -- 2.89303 2.92629 2.94525 2.97495 2.99636 Alpha virt. eigenvalues -- 3.00609 3.01375 3.02830 3.05093 3.07231 Alpha virt. eigenvalues -- 3.13577 3.14858 3.15418 3.16309 3.20607 Alpha virt. eigenvalues -- 3.21267 3.23894 3.25612 3.26586 3.28175 Alpha virt. eigenvalues -- 3.28775 3.29568 3.31213 3.32375 3.33937 Alpha virt. eigenvalues -- 3.35083 3.37324 3.38375 3.40191 3.42421 Alpha virt. eigenvalues -- 3.44543 3.44994 3.45920 3.47769 3.48562 Alpha virt. eigenvalues -- 3.49257 3.50886 3.52046 3.52494 3.54430 Alpha virt. eigenvalues -- 3.55359 3.57030 3.58048 3.59326 3.60159 Alpha virt. eigenvalues -- 3.62049 3.62525 3.63014 3.64949 3.66516 Alpha virt. eigenvalues -- 3.67850 3.69952 3.71097 3.71628 3.72577 Alpha virt. eigenvalues -- 3.74448 3.74857 3.75969 3.77889 3.78384 Alpha virt. eigenvalues -- 3.80844 3.82592 3.83539 3.85346 3.86682 Alpha virt. eigenvalues -- 3.87634 3.89212 3.91382 3.92962 3.95028 Alpha virt. eigenvalues -- 3.96270 3.97794 3.98983 3.99758 4.01233 Alpha virt. eigenvalues -- 4.01609 4.03065 4.04164 4.04940 4.07571 Alpha virt. eigenvalues -- 4.08162 4.08826 4.09813 4.10594 4.11826 Alpha virt. eigenvalues -- 4.12340 4.14652 4.15082 4.17476 4.18052 Alpha virt. eigenvalues -- 4.18934 4.22323 4.22551 4.24747 4.27299 Alpha virt. eigenvalues -- 4.27983 4.29616 4.30268 4.31853 4.34325 Alpha virt. eigenvalues -- 4.36222 4.37555 4.37927 4.39828 4.41456 Alpha virt. eigenvalues -- 4.44117 4.44821 4.45314 4.46127 4.49896 Alpha virt. eigenvalues -- 4.51846 4.51955 4.54207 4.55603 4.56901 Alpha virt. eigenvalues -- 4.58932 4.60963 4.61364 4.63254 4.64052 Alpha virt. eigenvalues -- 4.65253 4.66353 4.68588 4.70401 4.71080 Alpha virt. eigenvalues -- 4.72194 4.73694 4.74735 4.77067 4.78216 Alpha virt. eigenvalues -- 4.81286 4.82476 4.84562 4.85373 4.86242 Alpha virt. eigenvalues -- 4.88291 4.92915 4.92963 4.94079 4.95219 Alpha virt. eigenvalues -- 4.98949 5.00360 5.01246 5.02672 5.03750 Alpha virt. eigenvalues -- 5.06827 5.07913 5.08725 5.10585 5.12229 Alpha virt. eigenvalues -- 5.14190 5.15002 5.16800 5.17475 5.19857 Alpha virt. eigenvalues -- 5.20534 5.22260 5.22610 5.25121 5.26872 Alpha virt. eigenvalues -- 5.28066 5.29058 5.30397 5.34355 5.35498 Alpha virt. eigenvalues -- 5.37088 5.39690 5.43150 5.44291 5.46722 Alpha virt. eigenvalues -- 5.48929 5.52582 5.54377 5.55837 5.60835 Alpha virt. eigenvalues -- 5.62444 5.64682 5.65500 5.68070 5.68805 Alpha virt. eigenvalues -- 5.78367 5.81124 5.83463 5.86672 5.88694 Alpha virt. eigenvalues -- 5.90852 5.93672 5.94970 5.95956 5.96204 Alpha virt. eigenvalues -- 5.99073 6.00720 6.01104 6.05819 6.11112 Alpha virt. eigenvalues -- 6.17922 6.20936 6.22323 6.24729 6.29275 Alpha virt. eigenvalues -- 6.30646 6.32778 6.33500 6.40131 6.43508 Alpha virt. eigenvalues -- 6.46275 6.48740 6.49731 6.51323 6.54151 Alpha virt. eigenvalues -- 6.56810 6.58509 6.58830 6.61668 6.64797 Alpha virt. eigenvalues -- 6.67080 6.67506 6.70466 6.72043 6.77250 Alpha virt. eigenvalues -- 6.78207 6.79683 6.81004 6.89432 6.90262 Alpha virt. eigenvalues -- 6.91892 6.94391 6.96273 6.99144 7.02771 Alpha virt. eigenvalues -- 7.03209 7.07577 7.12518 7.16613 7.18346 Alpha virt. eigenvalues -- 7.19515 7.25906 7.28857 7.32787 7.36012 Alpha virt. eigenvalues -- 7.36334 7.45719 7.46988 7.58476 7.74952 Alpha virt. eigenvalues -- 7.80261 7.85614 7.97487 8.22035 8.33068 Alpha virt. eigenvalues -- 8.36791 13.47656 14.95213 15.14601 15.63319 Alpha virt. eigenvalues -- 17.40784 17.65707 17.96024 18.26298 18.80380 Beta occ. eigenvalues -- -19.36138 -19.32214 -19.31980 -19.30317 -10.35794 Beta occ. eigenvalues -- -10.35537 -10.30167 -10.28751 -10.28382 -1.27773 Beta occ. eigenvalues -- -1.24668 -1.03269 -0.96501 -0.88574 -0.84007 Beta occ. eigenvalues -- -0.80312 -0.71341 -0.69062 -0.64791 -0.60674 Beta occ. eigenvalues -- -0.58887 -0.57041 -0.56039 -0.55356 -0.51997 Beta occ. eigenvalues -- -0.50526 -0.49103 -0.48512 -0.47619 -0.47010 Beta occ. eigenvalues -- -0.44812 -0.43651 -0.42424 -0.40172 -0.36430 Beta occ. eigenvalues -- -0.34645 Beta virt. eigenvalues -- -0.03053 0.02661 0.03758 0.03778 0.04078 Beta virt. eigenvalues -- 0.05355 0.05577 0.05923 0.06397 0.07475 Beta virt. eigenvalues -- 0.07952 0.08237 0.09240 0.10479 0.10828 Beta virt. eigenvalues -- 0.11298 0.11426 0.11854 0.12430 0.13085 Beta virt. eigenvalues -- 0.13332 0.13790 0.14075 0.14629 0.14923 Beta virt. eigenvalues -- 0.15074 0.15766 0.15784 0.16422 0.17120 Beta virt. eigenvalues -- 0.17322 0.17992 0.18719 0.19349 0.19767 Beta virt. eigenvalues -- 0.20369 0.21153 0.22455 0.22714 0.23045 Beta virt. eigenvalues -- 0.23320 0.23804 0.24377 0.24652 0.25208 Beta virt. eigenvalues -- 0.25812 0.26306 0.26381 0.26526 0.27129 Beta virt. eigenvalues -- 0.28240 0.28522 0.28823 0.29337 0.29931 Beta virt. eigenvalues -- 0.30512 0.30869 0.31184 0.31888 0.32624 Beta virt. eigenvalues -- 0.32894 0.33860 0.34181 0.34513 0.34971 Beta virt. eigenvalues -- 0.35385 0.35653 0.36833 0.36955 0.37700 Beta virt. eigenvalues -- 0.38483 0.38855 0.39253 0.39501 0.39941 Beta virt. eigenvalues -- 0.40501 0.40862 0.41397 0.41963 0.42234 Beta virt. eigenvalues -- 0.42770 0.43229 0.43413 0.43887 0.44128 Beta virt. eigenvalues -- 0.44887 0.45015 0.45368 0.45661 0.46858 Beta virt. eigenvalues -- 0.47051 0.47535 0.47903 0.48456 0.49267 Beta virt. eigenvalues -- 0.49913 0.50320 0.51098 0.51555 0.51925 Beta virt. eigenvalues -- 0.52816 0.53334 0.54077 0.54281 0.55054 Beta virt. eigenvalues -- 0.55487 0.56518 0.56744 0.57586 0.58266 Beta virt. eigenvalues -- 0.58924 0.59051 0.60320 0.60698 0.61125 Beta virt. eigenvalues -- 0.61410 0.61915 0.62988 0.63602 0.64178 Beta virt. eigenvalues -- 0.64476 0.66156 0.66831 0.67442 0.68382 Beta virt. eigenvalues -- 0.69769 0.70446 0.71314 0.71507 0.72585 Beta virt. eigenvalues -- 0.73237 0.74238 0.74598 0.75180 0.75761 Beta virt. eigenvalues -- 0.76458 0.76925 0.77567 0.78658 0.79512 Beta virt. eigenvalues -- 0.79741 0.80328 0.80802 0.80836 0.81938 Beta virt. eigenvalues -- 0.82610 0.82948 0.84249 0.84456 0.84810 Beta virt. eigenvalues -- 0.86119 0.86646 0.87032 0.87450 0.88413 Beta virt. eigenvalues -- 0.88773 0.89350 0.90379 0.90552 0.91363 Beta virt. eigenvalues -- 0.91653 0.92417 0.92830 0.93528 0.94458 Beta virt. eigenvalues -- 0.94780 0.95600 0.96132 0.96910 0.97559 Beta virt. eigenvalues -- 0.98145 0.98927 0.99254 1.00033 1.00593 Beta virt. eigenvalues -- 1.00804 1.01350 1.02596 1.03107 1.03569 Beta virt. eigenvalues -- 1.04155 1.04694 1.04907 1.05208 1.05814 Beta virt. eigenvalues -- 1.06720 1.07639 1.08431 1.08966 1.09663 Beta virt. eigenvalues -- 1.10153 1.10541 1.11749 1.12996 1.13179 Beta virt. eigenvalues -- 1.14613 1.15723 1.16352 1.16595 1.17286 Beta virt. eigenvalues -- 1.18151 1.19185 1.19416 1.19975 1.20710 Beta virt. eigenvalues -- 1.21786 1.22148 1.23238 1.24012 1.24862 Beta virt. eigenvalues -- 1.25403 1.27456 1.27656 1.28390 1.29802 Beta virt. eigenvalues -- 1.30156 1.31557 1.31890 1.33099 1.33780 Beta virt. eigenvalues -- 1.34047 1.35423 1.35903 1.36800 1.37396 Beta virt. eigenvalues -- 1.37677 1.38542 1.39688 1.40082 1.41081 Beta virt. eigenvalues -- 1.41347 1.42772 1.43334 1.44723 1.45663 Beta virt. eigenvalues -- 1.46367 1.47419 1.48230 1.48677 1.49217 Beta virt. eigenvalues -- 1.49614 1.50300 1.51626 1.52349 1.52966 Beta virt. eigenvalues -- 1.53800 1.54555 1.55633 1.55832 1.56504 Beta virt. eigenvalues -- 1.57367 1.58039 1.59654 1.59813 1.60355 Beta virt. eigenvalues -- 1.60851 1.60957 1.62054 1.62124 1.62640 Beta virt. eigenvalues -- 1.63703 1.64890 1.65924 1.67096 1.67503 Beta virt. eigenvalues -- 1.67939 1.68998 1.70390 1.70684 1.71524 Beta virt. eigenvalues -- 1.72033 1.72675 1.73281 1.73836 1.74560 Beta virt. eigenvalues -- 1.75617 1.76567 1.78076 1.78675 1.79469 Beta virt. eigenvalues -- 1.80735 1.81780 1.82341 1.83408 1.84075 Beta virt. eigenvalues -- 1.84114 1.86370 1.86649 1.87443 1.88165 Beta virt. eigenvalues -- 1.89072 1.91530 1.91771 1.92582 1.93279 Beta virt. eigenvalues -- 1.93987 1.95267 1.96815 1.98643 1.99666 Beta virt. eigenvalues -- 2.00161 2.00854 2.01929 2.02595 2.03992 Beta virt. eigenvalues -- 2.06441 2.07220 2.08002 2.08695 2.09656 Beta virt. eigenvalues -- 2.09962 2.11120 2.11384 2.13106 2.14059 Beta virt. eigenvalues -- 2.14589 2.15173 2.16450 2.17327 2.18002 Beta virt. eigenvalues -- 2.18739 2.20130 2.22231 2.23209 2.23904 Beta virt. eigenvalues -- 2.24738 2.25559 2.26524 2.28175 2.29174 Beta virt. eigenvalues -- 2.29696 2.30965 2.31017 2.33833 2.34107 Beta virt. eigenvalues -- 2.36307 2.36922 2.39038 2.39543 2.40704 Beta virt. eigenvalues -- 2.41553 2.42513 2.45301 2.46273 2.47607 Beta virt. eigenvalues -- 2.47862 2.50544 2.51093 2.52359 2.53004 Beta virt. eigenvalues -- 2.54809 2.57460 2.59580 2.61343 2.62071 Beta virt. eigenvalues -- 2.63395 2.64956 2.67824 2.69397 2.71408 Beta virt. eigenvalues -- 2.71954 2.73892 2.75267 2.76088 2.77368 Beta virt. eigenvalues -- 2.79038 2.82704 2.85333 2.86616 2.87890 Beta virt. eigenvalues -- 2.88647 2.89498 2.92867 2.94699 2.97540 Beta virt. eigenvalues -- 2.99974 3.00755 3.01648 3.03079 3.05398 Beta virt. eigenvalues -- 3.07863 3.13642 3.14997 3.15464 3.16405 Beta virt. eigenvalues -- 3.20683 3.21312 3.24340 3.25652 3.26643 Beta virt. eigenvalues -- 3.28651 3.29417 3.29945 3.31542 3.32567 Beta virt. eigenvalues -- 3.34127 3.35154 3.37610 3.38432 3.40364 Beta virt. eigenvalues -- 3.42654 3.44579 3.45049 3.46019 3.47787 Beta virt. eigenvalues -- 3.48622 3.49336 3.50905 3.52133 3.52817 Beta virt. eigenvalues -- 3.54515 3.55420 3.57081 3.58072 3.59361 Beta virt. eigenvalues -- 3.60241 3.62102 3.62552 3.63045 3.65023 Beta virt. eigenvalues -- 3.66563 3.67875 3.69993 3.71135 3.71674 Beta virt. eigenvalues -- 3.72684 3.74469 3.74876 3.76049 3.77923 Beta virt. eigenvalues -- 3.78450 3.80886 3.82637 3.83580 3.85422 Beta virt. eigenvalues -- 3.86743 3.87676 3.89279 3.91443 3.93047 Beta virt. eigenvalues -- 3.95178 3.96314 3.97952 3.99079 3.99790 Beta virt. eigenvalues -- 4.01307 4.01804 4.03111 4.04237 4.05042 Beta virt. eigenvalues -- 4.07628 4.08181 4.08876 4.09854 4.10619 Beta virt. eigenvalues -- 4.11867 4.12385 4.14718 4.15210 4.17630 Beta virt. eigenvalues -- 4.18170 4.18986 4.22498 4.22930 4.24851 Beta virt. eigenvalues -- 4.27435 4.28091 4.29974 4.30545 4.32043 Beta virt. eigenvalues -- 4.34587 4.36480 4.37601 4.38261 4.40432 Beta virt. eigenvalues -- 4.41622 4.44270 4.44934 4.45621 4.46884 Beta virt. eigenvalues -- 4.49956 4.51964 4.52198 4.54414 4.55734 Beta virt. eigenvalues -- 4.57858 4.59148 4.61040 4.61417 4.63447 Beta virt. eigenvalues -- 4.64111 4.65641 4.66440 4.68697 4.70549 Beta virt. eigenvalues -- 4.71392 4.72334 4.73862 4.75257 4.77397 Beta virt. eigenvalues -- 4.79071 4.81420 4.83006 4.84625 4.85693 Beta virt. eigenvalues -- 4.86424 4.88490 4.92944 4.93020 4.94174 Beta virt. eigenvalues -- 4.95321 4.99060 5.00449 5.01370 5.02711 Beta virt. eigenvalues -- 5.03822 5.06910 5.07981 5.08780 5.10629 Beta virt. eigenvalues -- 5.12253 5.14261 5.15041 5.16846 5.17604 Beta virt. eigenvalues -- 5.19882 5.20568 5.22299 5.22661 5.25165 Beta virt. eigenvalues -- 5.26919 5.28089 5.29101 5.30445 5.34408 Beta virt. eigenvalues -- 5.35523 5.37157 5.39756 5.43177 5.44338 Beta virt. eigenvalues -- 5.46749 5.49040 5.52635 5.54445 5.55904 Beta virt. eigenvalues -- 5.60934 5.62591 5.64770 5.65547 5.68222 Beta virt. eigenvalues -- 5.68850 5.78900 5.81307 5.83657 5.86837 Beta virt. eigenvalues -- 5.88850 5.91295 5.94309 5.95586 5.96223 Beta virt. eigenvalues -- 5.96821 5.99424 6.01045 6.02022 6.06716 Beta virt. eigenvalues -- 6.11257 6.18051 6.22450 6.25194 6.27571 Beta virt. eigenvalues -- 6.30491 6.31071 6.32893 6.35333 6.40323 Beta virt. eigenvalues -- 6.43904 6.46419 6.49817 6.50485 6.53710 Beta virt. eigenvalues -- 6.54992 6.57048 6.58685 6.58938 6.63616 Beta virt. eigenvalues -- 6.65991 6.67751 6.68568 6.71945 6.72264 Beta virt. eigenvalues -- 6.78112 6.80599 6.83163 6.84852 6.89481 Beta virt. eigenvalues -- 6.91559 6.92187 6.94664 6.99548 7.01662 Beta virt. eigenvalues -- 7.03448 7.03675 7.07602 7.12564 7.18435 Beta virt. eigenvalues -- 7.20111 7.21667 7.26899 7.31210 7.33321 Beta virt. eigenvalues -- 7.36153 7.37667 7.45729 7.50081 7.58491 Beta virt. eigenvalues -- 7.75003 7.81178 7.85671 7.98704 8.22045 Beta virt. eigenvalues -- 8.34085 8.36793 13.50539 14.95875 15.15355 Beta virt. eigenvalues -- 15.63344 17.40782 17.65700 17.96036 18.26297 Beta virt. eigenvalues -- 18.80392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358872 0.423534 0.002008 0.005313 0.015881 -0.010944 2 C 0.423534 6.237999 0.405419 0.438165 -0.256516 -0.169324 3 H 0.002008 0.405419 0.434345 -0.019071 -0.040546 -0.024916 4 H 0.005313 0.438165 -0.019071 0.363685 -0.042855 -0.002449 5 C 0.015881 -0.256516 -0.040546 -0.042855 5.622264 0.443592 6 H -0.010944 -0.169324 -0.024916 -0.002449 0.443592 0.598880 7 C -0.022684 0.114706 0.001799 0.003232 -0.316877 -0.103993 8 H -0.007860 -0.109926 -0.039370 -0.003201 0.010698 0.051294 9 H -0.009267 0.033377 0.002270 0.003908 -0.048582 -0.019276 10 C 0.008829 -0.048609 0.001024 -0.000803 0.104127 0.043685 11 H 0.000911 0.005017 0.000324 0.000188 0.022911 -0.012897 12 C -0.000861 0.015424 0.000755 0.000215 -0.038822 -0.014922 13 H -0.000483 -0.002081 -0.000288 -0.000042 -0.011091 0.002281 14 H 0.000085 0.003162 0.000465 0.000362 0.005396 -0.000348 15 H 0.000077 0.000794 -0.000005 0.000016 -0.001740 -0.000865 16 O -0.004818 0.102383 0.031212 -0.002205 -0.088996 -0.075502 17 O 0.000140 -0.035351 0.003282 -0.012514 -0.025960 -0.010092 18 H -0.001298 0.018981 0.000842 0.008100 -0.034490 0.002718 19 O -0.000763 -0.003253 -0.000323 -0.000341 -0.006787 -0.000998 20 O -0.000067 0.010863 0.000600 0.000507 -0.014101 -0.007994 7 8 9 10 11 12 1 H -0.022684 -0.007860 -0.009267 0.008829 0.000911 -0.000861 2 C 0.114706 -0.109926 0.033377 -0.048609 0.005017 0.015424 3 H 0.001799 -0.039370 0.002270 0.001024 0.000324 0.000755 4 H 0.003232 -0.003201 0.003908 -0.000803 0.000188 0.000215 5 C -0.316877 0.010698 -0.048582 0.104127 0.022911 -0.038822 6 H -0.103993 0.051294 -0.019276 0.043685 -0.012897 -0.014922 7 C 6.208944 0.269699 0.473453 -0.307603 -0.006058 0.078237 8 H 0.269699 0.713855 -0.036850 -0.072001 0.009452 -0.054655 9 H 0.473453 -0.036850 0.450746 -0.102167 -0.000444 0.014979 10 C -0.307603 -0.072001 -0.102167 6.059831 0.269147 -0.178084 11 H -0.006058 0.009452 -0.000444 0.269147 0.518503 -0.076930 12 C 0.078237 -0.054655 0.014979 -0.178084 -0.076930 6.091330 13 H 0.016028 0.014786 0.003094 -0.004533 0.018640 0.287082 14 H -0.034182 -0.026689 -0.000421 -0.002893 -0.016274 0.401272 15 H -0.011458 -0.007108 -0.002872 -0.019586 -0.037688 0.458516 16 O 0.048582 -0.032832 0.002169 -0.002207 0.008356 -0.005491 17 O -0.019243 -0.003894 -0.001903 0.015452 -0.003002 -0.002835 18 H 0.005760 -0.000255 0.000504 -0.000407 -0.000363 0.002311 19 O 0.055532 0.007740 0.019731 -0.121152 -0.083776 0.039784 20 O 0.071647 -0.010944 -0.045347 -0.089260 0.035738 -0.007376 13 14 15 16 17 18 1 H -0.000483 0.000085 0.000077 -0.004818 0.000140 -0.001298 2 C -0.002081 0.003162 0.000794 0.102383 -0.035351 0.018981 3 H -0.000288 0.000465 -0.000005 0.031212 0.003282 0.000842 4 H -0.000042 0.000362 0.000016 -0.002205 -0.012514 0.008100 5 C -0.011091 0.005396 -0.001740 -0.088996 -0.025960 -0.034490 6 H 0.002281 -0.000348 -0.000865 -0.075502 -0.010092 0.002718 7 C 0.016028 -0.034182 -0.011458 0.048582 -0.019243 0.005760 8 H 0.014786 -0.026689 -0.007108 -0.032832 -0.003894 -0.000255 9 H 0.003094 -0.000421 -0.002872 0.002169 -0.001903 0.000504 10 C -0.004533 -0.002893 -0.019586 -0.002207 0.015452 -0.000407 11 H 0.018640 -0.016274 -0.037688 0.008356 -0.003002 -0.000363 12 C 0.287082 0.401272 0.458516 -0.005491 -0.002835 0.002311 13 H 0.359872 -0.026634 -0.039648 0.003927 -0.004865 0.000608 14 H -0.026634 0.395501 0.033168 0.000867 -0.000136 0.000021 15 H -0.039648 0.033168 0.407491 -0.002061 0.000502 0.000142 16 O 0.003927 0.000867 -0.002061 8.646563 -0.242890 0.054143 17 O -0.004865 -0.000136 0.000502 -0.242890 8.522597 0.170636 18 H 0.000608 0.000021 0.000142 0.054143 0.170636 0.589567 19 O -0.003904 0.012262 0.035185 0.003390 -0.000495 0.000012 20 O -0.001302 -0.003088 -0.003425 0.000043 -0.000168 -0.000011 19 20 1 H -0.000763 -0.000067 2 C -0.003253 0.010863 3 H -0.000323 0.000600 4 H -0.000341 0.000507 5 C -0.006787 -0.014101 6 H -0.000998 -0.007994 7 C 0.055532 0.071647 8 H 0.007740 -0.010944 9 H 0.019731 -0.045347 10 C -0.121152 -0.089260 11 H -0.083776 0.035738 12 C 0.039784 -0.007376 13 H -0.003904 -0.001302 14 H 0.012262 -0.003088 15 H 0.035185 -0.003425 16 O 0.003390 0.000043 17 O -0.000495 -0.000168 18 H 0.000012 -0.000011 19 O 8.606053 -0.294838 20 O -0.294838 8.745398 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000687 -0.000359 0.000002 -0.000320 0.000977 0.000150 2 C -0.000359 0.004236 0.002736 -0.000327 -0.001114 0.004942 3 H 0.000002 0.002736 0.001840 0.000126 0.000657 0.001245 4 H -0.000320 -0.000327 0.000126 -0.000341 -0.002364 -0.000671 5 C 0.000977 -0.001114 0.000657 -0.002364 -0.011690 -0.004077 6 H 0.000150 0.004942 0.001245 -0.000671 -0.004077 0.004797 7 C -0.001315 0.003680 -0.001287 0.003569 0.007358 0.002874 8 H -0.000414 -0.004263 -0.002515 0.000674 0.005855 -0.002310 9 H 0.000113 -0.006634 -0.002022 -0.000063 0.003895 -0.003436 10 C 0.000197 -0.001123 0.000255 -0.000771 -0.004649 -0.001897 11 H 0.000030 -0.000580 0.000088 -0.000179 -0.000119 -0.000198 12 C 0.000215 0.000691 -0.000246 0.000170 0.000845 -0.000116 13 H -0.000083 -0.000567 -0.000099 0.000038 0.000612 -0.000348 14 H 0.000072 0.000368 0.000056 -0.000016 -0.000171 0.000027 15 H 0.000045 0.000331 -0.000005 0.000023 -0.000633 -0.000005 16 O -0.000150 -0.001951 -0.001007 0.000952 0.002596 -0.001642 17 O 0.000004 0.000004 -0.000024 -0.000037 -0.000069 0.000021 18 H 0.000002 0.000037 0.000056 -0.000032 -0.000094 0.000073 19 O -0.000152 -0.001513 -0.000293 0.000037 0.002209 -0.000652 20 O 0.000125 0.001286 0.000209 0.000043 0.000480 0.000959 7 8 9 10 11 12 1 H -0.001315 -0.000414 0.000113 0.000197 0.000030 0.000215 2 C 0.003680 -0.004263 -0.006634 -0.001123 -0.000580 0.000691 3 H -0.001287 -0.002515 -0.002022 0.000255 0.000088 -0.000246 4 H 0.003569 0.000674 -0.000063 -0.000771 -0.000179 0.000170 5 C 0.007358 0.005855 0.003895 -0.004649 -0.000119 0.000845 6 H 0.002874 -0.002310 -0.003436 -0.001897 -0.000198 -0.000116 7 C 0.035230 -0.013680 -0.021882 0.006099 -0.002519 -0.001925 8 H -0.013680 0.009900 0.008584 -0.001721 0.000851 -0.001922 9 H -0.021882 0.008584 0.014497 0.005238 0.001331 -0.000949 10 C 0.006099 -0.001721 0.005238 -0.004310 0.009505 -0.007381 11 H -0.002519 0.000851 0.001331 0.009505 0.005593 -0.005142 12 C -0.001925 -0.001922 -0.000949 -0.007381 -0.005142 0.013014 13 H -0.002972 0.000622 0.000591 0.004633 0.000474 -0.005165 14 H 0.001890 -0.000673 -0.000311 -0.001596 0.000270 0.001643 15 H 0.002029 -0.000618 -0.000694 -0.010493 -0.000586 0.005860 16 O -0.003294 0.000623 0.001512 0.002058 0.000336 -0.000067 17 O 0.000048 0.000051 -0.000022 -0.000141 -0.000011 0.000035 18 H 0.000039 -0.000021 -0.000022 -0.000075 -0.000003 0.000025 19 O -0.006591 0.008455 0.008870 -0.027967 -0.005804 0.008774 20 O 0.006993 -0.005029 -0.014213 0.020764 -0.000775 -0.002441 13 14 15 16 17 18 1 H -0.000083 0.000072 0.000045 -0.000150 0.000004 0.000002 2 C -0.000567 0.000368 0.000331 -0.001951 0.000004 0.000037 3 H -0.000099 0.000056 -0.000005 -0.001007 -0.000024 0.000056 4 H 0.000038 -0.000016 0.000023 0.000952 -0.000037 -0.000032 5 C 0.000612 -0.000171 -0.000633 0.002596 -0.000069 -0.000094 6 H -0.000348 0.000027 -0.000005 -0.001642 0.000021 0.000073 7 C -0.002972 0.001890 0.002029 -0.003294 0.000048 0.000039 8 H 0.000622 -0.000673 -0.000618 0.000623 0.000051 -0.000021 9 H 0.000591 -0.000311 -0.000694 0.001512 -0.000022 -0.000022 10 C 0.004633 -0.001596 -0.010493 0.002058 -0.000141 -0.000075 11 H 0.000474 0.000270 -0.000586 0.000336 -0.000011 -0.000003 12 C -0.005165 0.001643 0.005860 -0.000067 0.000035 0.000025 13 H -0.001259 0.002646 -0.000454 -0.000169 0.000063 -0.000004 14 H 0.002646 -0.003402 -0.001708 0.000057 -0.000021 0.000007 15 H -0.000454 -0.001708 0.004985 -0.000077 0.000003 0.000003 16 O -0.000169 0.000057 -0.000077 0.000527 0.000043 0.000026 17 O 0.000063 -0.000021 0.000003 0.000043 -0.000071 -0.000061 18 H -0.000004 0.000007 0.000003 0.000026 -0.000061 0.000028 19 O 0.000117 -0.000586 0.002917 0.000037 0.000001 -0.000005 20 O 0.000141 0.000017 -0.000505 -0.000170 0.000004 -0.000002 19 20 1 H -0.000152 0.000125 2 C -0.001513 0.001286 3 H -0.000293 0.000209 4 H 0.000037 0.000043 5 C 0.002209 0.000480 6 H -0.000652 0.000959 7 C -0.006591 0.006993 8 H 0.008455 -0.005029 9 H 0.008870 -0.014213 10 C -0.027967 0.020764 11 H -0.005804 -0.000775 12 C 0.008774 -0.002441 13 H 0.000117 0.000141 14 H -0.000586 0.000017 15 H 0.002917 -0.000505 16 O 0.000037 -0.000170 17 O 0.000001 0.000004 18 H -0.000005 -0.000002 19 O 0.468620 -0.163585 20 O -0.163585 0.858445 Mulliken charges and spin densities: 1 2 1 H 0.243397 -0.000173 2 C -1.184765 -0.000120 3 H 0.240175 -0.000228 4 H 0.259791 0.000511 5 C 0.702495 0.000505 6 H 0.312070 -0.000263 7 C -0.525521 0.014345 8 H 0.328060 0.002451 9 H 0.262897 -0.005617 10 C 0.447210 -0.013375 11 H 0.348244 0.002562 12 C -1.009929 0.005920 13 H 0.388555 -0.001181 14 H 0.258102 -0.001431 15 H 0.190565 0.000418 16 O -0.444632 0.000243 17 O -0.349262 -0.000181 18 H 0.182480 -0.000022 19 O -0.263058 0.292890 20 O -0.386874 0.702746 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.441402 -0.000010 5 C 1.014565 0.000242 7 C 0.065436 0.011178 10 C 0.795454 -0.010813 12 C -0.172707 0.003726 16 O -0.444632 0.000243 17 O -0.166783 -0.000202 19 O -0.263058 0.292890 20 O -0.386874 0.702746 Electronic spatial extent (au): = 1583.0677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0137 Y= -0.0105 Z= 0.9722 Tot= 3.1666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5025 YY= -54.8440 ZZ= -54.5412 XY= -5.8832 XZ= 2.1958 YZ= -0.0304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5399 YY= 1.1186 ZZ= 1.4214 XY= -5.8832 XZ= 2.1958 YZ= -0.0304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.0273 YYY= 1.6001 ZZZ= -1.6933 XYY= -0.5153 XXY= 13.9348 XXZ= 10.2685 XZZ= -3.6424 YZZ= 0.7959 YYZ= 0.3568 XYZ= 5.5958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.9189 YYYY= -487.3385 ZZZZ= -130.9517 XXXY= 13.9488 XXXZ= 25.7241 YYYX= 15.7684 YYYZ= 2.2342 ZZZX= 2.2589 ZZZY= 0.9214 XXYY= -308.9516 XXZZ= -248.2837 YYZZ= -107.6814 XXYZ= 3.0266 YYXZ= 0.8586 ZZXY= 3.2450 N-N= 4.921983862378D+02 E-N=-2.151305418502D+03 KE= 4.950192246023D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01655 0.00590 0.00552 2 C(13) 0.00052 0.58882 0.21010 0.19641 3 H(1) 0.00001 0.04402 0.01571 0.01468 4 H(1) 0.00015 0.65617 0.23414 0.21888 5 C(13) -0.00084 -0.94312 -0.33653 -0.31459 6 H(1) -0.00001 -0.05375 -0.01918 -0.01793 7 C(13) 0.00356 3.99847 1.42675 1.33375 8 H(1) -0.00022 -1.00280 -0.35782 -0.33450 9 H(1) -0.00050 -2.24251 -0.80018 -0.74802 10 C(13) -0.01025 -11.52102 -4.11099 -3.84300 11 H(1) 0.00360 16.08611 5.73992 5.36575 12 C(13) 0.00001 0.00750 0.00267 0.00250 13 H(1) -0.00043 -1.90011 -0.67801 -0.63381 14 H(1) -0.00013 -0.59463 -0.21218 -0.19835 15 H(1) -0.00009 -0.41553 -0.14827 -0.13861 16 O(17) -0.00013 0.08013 0.02859 0.02673 17 O(17) -0.00009 0.05315 0.01897 0.01773 18 H(1) 0.00000 0.00582 0.00208 0.00194 19 O(17) 0.03985 -24.15950 -8.62071 -8.05874 20 O(17) 0.03953 -23.96419 -8.55102 -7.99359 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001959 -0.000569 -0.001389 2 Atom 0.002548 -0.001048 -0.001501 3 Atom 0.001595 -0.000950 -0.000645 4 Atom 0.001429 -0.000690 -0.000739 5 Atom 0.005418 -0.002843 -0.002576 6 Atom 0.003907 -0.002250 -0.001657 7 Atom 0.006551 0.007717 -0.014268 8 Atom 0.003624 -0.004451 0.000828 9 Atom 0.014622 -0.005819 -0.008804 10 Atom 0.013326 -0.001685 -0.011641 11 Atom 0.007496 -0.002419 -0.005077 12 Atom -0.000315 0.003643 -0.003328 13 Atom 0.000758 0.001478 -0.002236 14 Atom -0.001736 0.002808 -0.001071 15 Atom -0.003606 0.008241 -0.004635 16 Atom 0.002573 -0.000974 -0.001599 17 Atom 0.001041 -0.000425 -0.000616 18 Atom 0.000956 -0.000415 -0.000541 19 Atom -0.545524 -0.131630 0.677154 20 Atom -1.026143 -0.206793 1.232936 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001449 0.000266 -0.000065 2 Atom -0.001235 0.000559 -0.000144 3 Atom -0.000558 0.000994 -0.000218 4 Atom -0.000329 0.000027 -0.000028 5 Atom 0.000285 -0.000709 0.000068 6 Atom 0.000130 -0.001540 -0.000051 7 Atom -0.012983 0.007365 -0.006095 8 Atom 0.000262 0.006073 0.000231 9 Atom -0.006006 0.007006 -0.000755 10 Atom 0.009849 -0.000867 0.001146 11 Atom 0.010398 -0.009866 -0.004476 12 Atom 0.007244 0.002598 0.002996 13 Atom 0.003606 0.000527 0.000442 14 Atom 0.004191 0.002882 0.004574 15 Atom 0.003656 0.000171 0.000407 16 Atom 0.001446 0.000154 0.000145 17 Atom 0.000241 0.000182 0.000173 18 Atom 0.000365 0.000047 0.000024 19 Atom -0.397241 0.593139 -1.063058 20 Atom -0.779320 1.103515 -1.897037 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.758 -0.270 -0.253 -0.1637 -0.2044 0.9651 1 H(1) Bbb -0.0012 -0.648 -0.231 -0.216 0.3841 0.8879 0.2532 Bcc 0.0026 1.406 0.502 0.469 0.9086 -0.4122 0.0668 Baa -0.0016 -0.212 -0.076 -0.071 -0.1742 -0.1407 0.9746 2 C(13) Bbb -0.0014 -0.191 -0.068 -0.064 0.2680 0.9456 0.1844 Bcc 0.0030 0.403 0.144 0.135 0.9476 -0.2933 0.1270 Baa -0.0011 -0.570 -0.203 -0.190 0.1343 0.9732 0.1866 3 H(1) Bbb -0.0010 -0.545 -0.195 -0.182 -0.3755 -0.1243 0.9185 Bcc 0.0021 1.116 0.398 0.372 0.9171 -0.1934 0.3487 Baa -0.0008 -0.407 -0.145 -0.136 0.0962 0.7008 0.7068 4 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 -0.1158 -0.6974 0.7072 Bcc 0.0015 0.789 0.282 0.263 0.9886 -0.1499 0.0140 Baa -0.0029 -0.387 -0.138 -0.129 -0.0617 0.9362 -0.3460 5 C(13) Bbb -0.0026 -0.349 -0.125 -0.117 0.0701 0.3499 0.9342 Bcc 0.0055 0.737 0.263 0.246 0.9956 0.0333 -0.0872 Baa -0.0023 -1.203 -0.429 -0.401 0.0004 0.9963 0.0856 6 H(1) Bbb -0.0021 -1.096 -0.391 -0.365 0.2510 -0.0830 0.9644 Bcc 0.0043 2.298 0.820 0.767 0.9680 0.0211 -0.2501 Baa -0.0168 -2.257 -0.805 -0.753 -0.2418 0.1115 0.9639 7 C(13) Bbb -0.0058 -0.773 -0.276 -0.258 0.6959 0.7122 0.0922 Bcc 0.0226 3.030 1.081 1.011 -0.6762 0.6931 -0.2498 Baa -0.0045 -2.380 -0.849 -0.794 0.0027 0.9989 -0.0467 8 H(1) Bbb -0.0040 -2.137 -0.763 -0.713 -0.6231 0.0382 0.7812 Bcc 0.0085 4.518 1.612 1.507 0.7821 0.0270 0.6226 Baa -0.0109 -5.836 -2.082 -1.947 -0.3060 -0.2225 0.9257 9 H(1) Bbb -0.0071 -3.801 -1.356 -1.268 0.1696 0.9440 0.2830 Bcc 0.0181 9.637 3.439 3.215 0.9368 -0.2435 0.2511 Baa -0.0120 -1.612 -0.575 -0.538 0.1191 -0.2211 0.9680 10 C(13) Bbb -0.0062 -0.831 -0.297 -0.277 -0.4271 0.8687 0.2509 Bcc 0.0182 2.443 0.872 0.815 0.8963 0.4433 -0.0090 Baa -0.0109 -5.796 -2.068 -1.933 0.5837 -0.3242 0.7444 11 H(1) Bbb -0.0080 -4.278 -1.527 -1.427 -0.2157 0.8220 0.5271 Bcc 0.0189 10.074 3.595 3.360 0.7828 0.4683 -0.4098 Baa -0.0059 -0.790 -0.282 -0.263 0.8094 -0.5649 -0.1605 12 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 -0.0352 -0.3195 0.9469 Bcc 0.0103 1.385 0.494 0.462 0.5862 0.7608 0.2785 Baa -0.0025 -1.356 -0.484 -0.452 0.7135 -0.6001 -0.3617 13 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 0.2088 -0.3107 0.9273 Bcc 0.0048 2.565 0.915 0.856 0.6689 0.7371 0.0964 Baa -0.0043 -2.305 -0.822 -0.769 0.8404 -0.1623 -0.5171 14 H(1) Bbb -0.0041 -2.172 -0.775 -0.725 0.3038 -0.6489 0.6975 Bcc 0.0084 4.477 1.598 1.493 0.4488 0.7433 0.4960 Baa -0.0047 -2.508 -0.895 -0.836 -0.6681 0.1660 0.7253 15 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.6922 -0.2190 0.6877 Bcc 0.0093 4.958 1.769 1.654 0.2730 0.9615 0.0314 Baa -0.0017 0.120 0.043 0.040 0.1213 -0.4486 0.8854 16 O(17) Bbb -0.0014 0.105 0.037 0.035 -0.3158 0.8282 0.4629 Bcc 0.0031 -0.224 -0.080 -0.075 0.9410 0.3358 0.0412 Baa -0.0007 0.052 0.019 0.017 -0.0223 -0.4933 0.8696 17 O(17) Bbb -0.0004 0.028 0.010 0.009 -0.2050 0.8536 0.4790 Bcc 0.0011 -0.080 -0.029 -0.027 0.9785 0.1675 0.1202 Baa -0.0005 -0.291 -0.104 -0.097 0.0393 -0.2849 0.9578 18 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 -0.2410 0.9275 0.2858 Bcc 0.0010 0.560 0.200 0.187 0.9697 0.2421 0.0322 Baa -0.8656 62.633 22.349 20.892 -0.0999 0.8010 0.5903 19 O(17) Bbb -0.7774 56.250 20.072 18.763 0.9454 0.2613 -0.1946 Bcc 1.6430 -118.884 -42.421 -39.655 0.3101 -0.5387 0.7834 Baa -1.5207 110.035 39.263 36.704 0.3053 0.8369 0.4542 20 O(17) Bbb -1.4752 106.741 38.088 35.605 0.8974 -0.0934 -0.4311 Bcc 2.9958 -216.776 -77.351 -72.309 0.3184 -0.5393 0.7796 --------------------------------------------------------------------------------- 1\1\GINC-NODE373\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.543060 4892,2.6410997089,0.0650719889\C,-1.9782094812,1.6844823876,0.35313249 51\H,-2.0476435064,1.648932612,1.4412139476\H,-2.9806461353,1.63428598 76,-0.0687190482\C,-1.1215903459,0.542112775,-0.1622732022\H,-1.042556 0613,0.5979956764,-1.2522349148\C,0.2716434935,0.5530743834,0.44962006 32\H,0.2018900661,0.3871437987,1.5273806646\H,0.674973641,1.553900041, 0.294382426\C,1.2484527231,-0.4361346715,-0.1720279214\H,1.1430346391, -0.4321874501,-1.2581370323\C,1.1975799413,-1.8420934661,0.3784856404\ H,0.2163935024,-2.2687131405,0.1873191817\H,1.3658784772,-1.8349052412 ,1.4556683094\H,1.9571246269,-2.465529951,-0.0904930571\O,-1.683388001 2,-0.7275125736,0.1677596422\O,-2.8500254682,-0.9210568887,-0.62427381 4\H,-3.5473004357,-0.8494630703,0.0349493227\O,2.6151745876,0.02369960 17,0.0892790127\O,2.8967572262,1.1220944806,-0.5435117044\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8656891\S2=0.754621\S2-1=0.\S2A=0.7500 14\RMSD=9.104e-09\RMSF=4.703e-06\Dipole=-1.1850706,-0.0010453,0.384337 7\Quadrupole=-1.8530307,0.7912029,1.0618277,-4.3876312,-1.6246449,0.02 21206\PG=C01 [X(C5H11O4)]\\@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 2 days 17 hours 44 minutes 12.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:58:10 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: "24-hp-ss-r009.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.5430604892,2.6410997089,0.0650719889 C,0,-1.9782094812,1.6844823876,0.3531324951 H,0,-2.0476435064,1.648932612,1.4412139476 H,0,-2.9806461353,1.6342859876,-0.0687190482 C,0,-1.1215903459,0.542112775,-0.1622732022 H,0,-1.0425560613,0.5979956764,-1.2522349148 C,0,0.2716434935,0.5530743834,0.4496200632 H,0,0.2018900661,0.3871437987,1.5273806646 H,0,0.674973641,1.553900041,0.294382426 C,0,1.2484527231,-0.4361346715,-0.1720279214 H,0,1.1430346391,-0.4321874501,-1.2581370323 C,0,1.1975799413,-1.8420934661,0.3784856404 H,0,0.2163935024,-2.2687131405,0.1873191817 H,0,1.3658784772,-1.8349052412,1.4556683094 H,0,1.9571246269,-2.465529951,-0.0904930571 O,0,-1.6833880012,-0.7275125736,0.1677596422 O,0,-2.8500254682,-0.9210568887,-0.624273814 H,0,-3.5473004357,-0.8494630703,0.0349493227 O,0,2.6151745876,0.0236996017,0.0892790127 O,0,2.8967572262,1.1220944806,-0.5435117044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.518 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4271 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5108 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4655 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4233 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2985 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5237 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8016 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2144 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0485 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.49 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6901 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9083 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.0059 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.6443 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.5138 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.7119 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.8935 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.6986 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.7437 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.7365 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.6671 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.178 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.5118 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.9976 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.732 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.7592 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.2725 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.452 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 104.9775 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.3661 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.4071 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.6354 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4042 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.2232 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.7624 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3589 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6895 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.3805 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.9838 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.991 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.4444 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.9184 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.9436 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.621 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.1803 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.845 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.2804 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 63.9794 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -52.4012 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -171.386 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -173.8204 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 69.799 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -49.1858 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -57.9392 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -174.3198 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 66.6955 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 70.9842 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -49.7668 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -166.8657 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 42.2517 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -84.9035 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 157.2779 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 166.6334 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 39.4782 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -78.3403 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -76.3019 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 156.5429 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 38.7244 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.2082 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -56.9898 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.4415 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -64.3061 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 176.4959 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 56.0442 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -177.892 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 62.91 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -57.5417 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -67.5832 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 50.3598 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 167.9793 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -109.7264 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 -1.543060 2.641100 0.065072 2 6 0 -1.978209 1.684482 0.353132 3 1 0 -2.047644 1.648933 1.441214 4 1 0 -2.980646 1.634286 -0.068719 5 6 0 -1.121590 0.542113 -0.162273 6 1 0 -1.042556 0.597996 -1.252235 7 6 0 0.271643 0.553074 0.449620 8 1 0 0.201890 0.387144 1.527381 9 1 0 0.674974 1.553900 0.294382 10 6 0 1.248453 -0.436135 -0.172028 11 1 0 1.143035 -0.432187 -1.258137 12 6 0 1.197580 -1.842093 0.378486 13 1 0 0.216394 -2.268713 0.187319 14 1 0 1.365878 -1.834905 1.455668 15 1 0 1.957125 -2.465530 -0.090493 16 8 0 -1.683388 -0.727513 0.167760 17 8 0 -2.850025 -0.921057 -0.624274 18 1 0 -3.547300 -0.849463 0.034949 19 8 0 2.615175 0.023700 0.089279 20 8 0 2.896757 1.122094 -0.543512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089702 0.000000 3 H 1.769962 1.090874 0.000000 4 H 1.760178 1.088741 1.774995 0.000000 5 C 2.152921 1.518041 2.157266 2.158167 0.000000 6 H 2.481950 2.152465 3.060937 2.496157 1.094251 7 C 2.793005 2.520165 2.750137 3.466278 1.521721 8 H 3.203672 2.795493 2.580685 3.772457 2.151870 9 H 2.480778 2.657044 2.955824 3.674488 2.111845 10 C 4.161506 3.896686 4.220700 4.709840 2.564014 11 H 4.290814 4.101054 4.668831 4.763378 2.697907 12 C 5.263873 4.745842 4.883455 5.453694 3.369779 13 H 5.216980 4.524548 4.695324 5.051734 3.132596 14 H 5.516367 4.978413 4.877445 5.766396 3.802032 15 H 6.192993 5.736398 5.942482 6.417986 4.304597 16 O 3.373097 2.437007 2.720636 2.704976 1.427055 17 O 3.856464 2.916200 3.393362 2.618297 2.311233 18 H 4.025160 2.997360 3.235511 2.549677 2.803471 19 O 4.913480 4.891523 5.119666 5.825132 3.780931 20 O 4.731779 4.988542 5.353858 5.918753 4.077847 6 7 8 9 10 6 H 0.000000 7 C 2.150686 0.000000 8 H 3.052764 1.092688 0.000000 9 H 2.501137 1.090149 1.762218 0.000000 10 C 2.735872 1.522871 2.158951 2.122888 0.000000 11 H 2.416220 2.155574 3.052239 2.563970 1.091220 12 C 3.692085 2.568900 2.698306 3.436999 1.510753 13 H 3.446054 2.834491 2.974820 3.851510 2.133687 14 H 4.364894 2.812815 2.509485 3.648278 2.149359 15 H 4.442175 3.499220 3.719692 4.236491 2.151118 16 O 2.045488 2.354038 2.577848 3.283709 2.965813 17 O 2.443113 3.615402 3.956665 4.403971 4.151771 18 H 3.166342 4.089425 4.220542 4.865291 4.817980 19 O 3.938079 2.429449 2.832697 2.479508 1.465489 20 O 4.036726 2.863794 3.477220 2.413472 2.298475 11 12 13 14 15 11 H 0.000000 12 C 2.160866 0.000000 13 H 2.514127 1.086865 0.000000 14 H 3.063008 1.090275 1.765847 0.000000 15 H 2.482059 1.088817 1.773714 1.771405 0.000000 16 O 3.179475 3.096235 2.446396 3.490423 4.042367 17 O 4.072506 4.270474 3.446416 4.789063 5.077304 18 H 4.883179 4.859755 4.025280 5.208538 5.738127 19 O 2.047085 2.361016 3.319476 2.623389 2.581010 20 O 2.449903 3.538883 4.383610 3.883833 3.736199 16 17 18 19 20 16 O 0.000000 17 O 1.423313 0.000000 18 H 1.872613 0.962233 0.000000 19 O 4.364415 5.591971 6.224264 0.000000 20 O 4.990459 6.099713 6.763692 1.298532 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.530014 -2.653635 0.062928 2 6 0 1.970024 -1.698814 0.349559 3 1 0 2.041325 -1.662740 1.437502 4 1 0 2.972020 -1.653573 -0.073897 5 6 0 1.117881 -0.552901 -0.165403 6 1 0 1.036884 -0.609265 -1.255196 7 6 0 -0.274429 -0.556955 0.448674 8 1 0 -0.202223 -0.390512 1.526194 9 1 0 -0.682617 -1.556028 0.294850 10 6 0 -1.247633 0.436270 -0.172223 11 1 0 -1.143935 0.430993 -1.258492 12 6 0 -1.189410 1.842406 0.377109 13 1 0 -0.206565 2.264343 0.184077 14 1 0 -1.356053 1.836831 1.454559 15 1 0 -1.946802 2.468979 -0.091171 16 8 0 1.686049 0.714372 0.162757 17 8 0 2.852327 0.901913 -0.631249 18 1 0 3.550295 0.827613 0.026940 19 8 0 -2.616052 -0.017046 0.091579 20 8 0 -2.903692 -1.114620 -0.539911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7426505 0.8667688 0.7098988 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 492.2100998721 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 = 492.1983862378 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r009.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) = -497.865689124 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 0.95905326D+02 **** Warning!!: The largest beta MO coefficient is 0.98117863D+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= 6.26D+01 1.27D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.35D+00 4.47D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.92D-01 1.11D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-02 8.67D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-04 1.11D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-06 8.84D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-08 9.67D-06. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-10 7.16D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-12 6.69D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-14 9.48D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.88D-15 4.66D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.11D-15 8.83D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.84D-15 3.94D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.68D-15 4.89D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.65D-15 5.19D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.39D-15 6.28D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 7.45D-15 6.67D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 9.61D-15 7.37D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.91D-15 5.76D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 4.31D-15 4.14D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 7.58D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 3.56D-15 4.38D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 6.11D-15 4.67D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.15D-15 6.28D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 7.53D-15 5.23D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 7.07D-15 5.42D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 8.72D-15 5.62D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 3.84D-15 3.83D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 6.97D-15 5.39D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 5.93D-15 4.18D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 7.13D-15 5.57D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 5.54D-15 5.46D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 6.16D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 7.65D-15 5.28D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-15 5.09D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 9.77D-15 5.10D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 7.06D-15 5.25D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 6.86D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 7.58D-15 3.86D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 7.52D-15 5.21D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 5.76D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-15 3.32D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 9.32D-15 4.79D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 6.42D-15 3.91D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-14 6.44D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 8.10D-15 4.32D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-15 4.17D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 7.69D-15 3.94D-09. 1 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 4.15D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 585 with 63 vectors. Isotropic polarizability for W= 0.000000 83.78 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 -- -19.37037 -19.32215 -19.31987 -19.31980 -10.35758 Alpha occ. eigenvalues -- -10.35537 -10.30191 -10.28752 -10.28383 -1.30625 Alpha occ. eigenvalues -- -1.24668 -1.03294 -0.99002 -0.89224 -0.85090 Alpha occ. eigenvalues -- -0.80406 -0.71749 -0.69389 -0.64843 -0.62180 Alpha occ. eigenvalues -- -0.60415 -0.58338 -0.56913 -0.55630 -0.53896 Alpha occ. eigenvalues -- -0.52260 -0.49614 -0.48775 -0.47950 -0.47115 Alpha occ. eigenvalues -- -0.44991 -0.44196 -0.43751 -0.40176 -0.36745 Alpha occ. eigenvalues -- -0.36474 -0.35988 Alpha virt. eigenvalues -- 0.02659 0.03735 0.03765 0.04043 0.05313 Alpha virt. eigenvalues -- 0.05559 0.05880 0.06353 0.07457 0.07848 Alpha virt. eigenvalues -- 0.08161 0.09227 0.10453 0.10796 0.11264 Alpha virt. eigenvalues -- 0.11436 0.11811 0.12379 0.13012 0.13302 Alpha virt. eigenvalues -- 0.13770 0.14012 0.14603 0.14771 0.15018 Alpha virt. eigenvalues -- 0.15614 0.15774 0.16310 0.17113 0.17259 Alpha virt. eigenvalues -- 0.17970 0.18675 0.19274 0.19747 0.20211 Alpha virt. eigenvalues -- 0.21031 0.22282 0.22411 0.22980 0.23257 Alpha virt. eigenvalues -- 0.23677 0.24092 0.24323 0.25137 0.25692 Alpha virt. eigenvalues -- 0.26117 0.26325 0.26479 0.26869 0.28131 Alpha virt. eigenvalues -- 0.28502 0.28778 0.29246 0.29866 0.30163 Alpha virt. eigenvalues -- 0.30809 0.31140 0.31868 0.32619 0.32863 Alpha virt. eigenvalues -- 0.33798 0.34151 0.34434 0.34917 0.35370 Alpha virt. eigenvalues -- 0.35612 0.36822 0.36935 0.37682 0.38414 Alpha virt. eigenvalues -- 0.38840 0.39238 0.39493 0.39894 0.40471 Alpha virt. eigenvalues -- 0.40832 0.41363 0.41941 0.42171 0.42729 Alpha virt. eigenvalues -- 0.43189 0.43394 0.43872 0.44124 0.44849 Alpha virt. eigenvalues -- 0.44981 0.45358 0.45638 0.46856 0.47042 Alpha virt. eigenvalues -- 0.47435 0.47872 0.48422 0.49218 0.49899 Alpha virt. eigenvalues -- 0.50309 0.51107 0.51544 0.51902 0.52769 Alpha virt. eigenvalues -- 0.53306 0.54039 0.54220 0.54957 0.55468 Alpha virt. eigenvalues -- 0.56503 0.56716 0.57572 0.58234 0.58895 Alpha virt. eigenvalues -- 0.59023 0.60284 0.60636 0.60971 0.61385 Alpha virt. eigenvalues -- 0.61902 0.62965 0.63544 0.64089 0.64419 Alpha virt. eigenvalues -- 0.66049 0.66759 0.67369 0.68319 0.69722 Alpha virt. eigenvalues -- 0.70414 0.71254 0.71474 0.72475 0.73201 Alpha virt. eigenvalues -- 0.74165 0.74554 0.75032 0.75699 0.76409 Alpha virt. eigenvalues -- 0.76730 0.77398 0.78582 0.79401 0.79653 Alpha virt. eigenvalues -- 0.80273 0.80741 0.80814 0.81868 0.82475 Alpha virt. eigenvalues -- 0.82843 0.84092 0.84436 0.84765 0.85981 Alpha virt. eigenvalues -- 0.86491 0.86922 0.87402 0.88301 0.88699 Alpha virt. eigenvalues -- 0.89226 0.90285 0.90500 0.91271 0.91622 Alpha virt. eigenvalues -- 0.92328 0.92738 0.93490 0.94436 0.94753 Alpha virt. eigenvalues -- 0.95570 0.96076 0.96859 0.97425 0.98109 Alpha virt. eigenvalues -- 0.98868 0.99208 0.99903 1.00458 1.00753 Alpha virt. eigenvalues -- 1.01293 1.02496 1.03075 1.03470 1.04096 Alpha virt. eigenvalues -- 1.04654 1.04835 1.05012 1.05742 1.06660 Alpha virt. eigenvalues -- 1.07532 1.08395 1.08893 1.09598 1.10067 Alpha virt. eigenvalues -- 1.10492 1.11705 1.12951 1.12972 1.14575 Alpha virt. eigenvalues -- 1.15677 1.16257 1.16552 1.17199 1.18071 Alpha virt. eigenvalues -- 1.19141 1.19376 1.19924 1.20671 1.21770 Alpha virt. eigenvalues -- 1.22068 1.23227 1.24000 1.24832 1.25349 Alpha virt. eigenvalues -- 1.27410 1.27639 1.28330 1.29749 1.30114 Alpha virt. eigenvalues -- 1.31520 1.31867 1.33013 1.33742 1.34024 Alpha virt. eigenvalues -- 1.35191 1.35765 1.36780 1.37270 1.37553 Alpha virt. eigenvalues -- 1.38441 1.39546 1.39946 1.40955 1.41205 Alpha virt. eigenvalues -- 1.42742 1.43244 1.44652 1.45519 1.46336 Alpha virt. eigenvalues -- 1.47296 1.48189 1.48616 1.49189 1.49480 Alpha virt. eigenvalues -- 1.50279 1.51528 1.52243 1.52951 1.53712 Alpha virt. eigenvalues -- 1.54482 1.55589 1.55780 1.56479 1.57250 Alpha virt. eigenvalues -- 1.57888 1.59622 1.59685 1.60323 1.60831 Alpha virt. eigenvalues -- 1.60901 1.62014 1.62092 1.62607 1.63685 Alpha virt. eigenvalues -- 1.64807 1.65901 1.67030 1.67449 1.67881 Alpha virt. eigenvalues -- 1.68950 1.70313 1.70613 1.71471 1.71987 Alpha virt. eigenvalues -- 1.72555 1.73169 1.73739 1.74508 1.75566 Alpha virt. eigenvalues -- 1.76498 1.78028 1.78629 1.79420 1.80646 Alpha virt. eigenvalues -- 1.81728 1.82299 1.83359 1.83990 1.84060 Alpha virt. eigenvalues -- 1.86276 1.86542 1.87365 1.88115 1.88958 Alpha virt. eigenvalues -- 1.91467 1.91672 1.92479 1.93229 1.93854 Alpha virt. eigenvalues -- 1.95045 1.96690 1.98525 1.99612 1.99866 Alpha virt. eigenvalues -- 2.00398 2.01624 2.02271 2.03916 2.06248 Alpha virt. eigenvalues -- 2.06903 2.07525 2.08393 2.09397 2.09900 Alpha virt. eigenvalues -- 2.10929 2.11157 2.12807 2.13423 2.14409 Alpha virt. eigenvalues -- 2.14757 2.16177 2.17131 2.17866 2.18388 Alpha virt. eigenvalues -- 2.19828 2.21791 2.22732 2.23670 2.24417 Alpha virt. eigenvalues -- 2.25285 2.25667 2.27873 2.28889 2.29454 Alpha virt. eigenvalues -- 2.30556 2.30777 2.33659 2.33875 2.36023 Alpha virt. eigenvalues -- 2.36745 2.38758 2.39187 2.40601 2.41348 Alpha virt. eigenvalues -- 2.42318 2.44999 2.46183 2.47429 2.47677 Alpha virt. eigenvalues -- 2.50344 2.50791 2.52099 2.52816 2.54524 Alpha virt. eigenvalues -- 2.57407 2.59364 2.61129 2.61878 2.62826 Alpha virt. eigenvalues -- 2.64806 2.67668 2.68976 2.71236 2.71770 Alpha virt. eigenvalues -- 2.73667 2.75091 2.75890 2.77170 2.78904 Alpha virt. eigenvalues -- 2.82304 2.85027 2.86467 2.87746 2.88257 Alpha virt. eigenvalues -- 2.89303 2.92629 2.94525 2.97495 2.99636 Alpha virt. eigenvalues -- 3.00609 3.01375 3.02830 3.05093 3.07231 Alpha virt. eigenvalues -- 3.13577 3.14858 3.15418 3.16309 3.20607 Alpha virt. eigenvalues -- 3.21267 3.23894 3.25612 3.26586 3.28175 Alpha virt. eigenvalues -- 3.28775 3.29568 3.31213 3.32375 3.33937 Alpha virt. eigenvalues -- 3.35083 3.37324 3.38375 3.40191 3.42421 Alpha virt. eigenvalues -- 3.44543 3.44994 3.45920 3.47769 3.48562 Alpha virt. eigenvalues -- 3.49257 3.50886 3.52046 3.52494 3.54430 Alpha virt. eigenvalues -- 3.55359 3.57030 3.58048 3.59326 3.60159 Alpha virt. eigenvalues -- 3.62049 3.62525 3.63014 3.64949 3.66516 Alpha virt. eigenvalues -- 3.67850 3.69952 3.71097 3.71628 3.72577 Alpha virt. eigenvalues -- 3.74448 3.74857 3.75969 3.77889 3.78384 Alpha virt. eigenvalues -- 3.80844 3.82592 3.83539 3.85346 3.86682 Alpha virt. eigenvalues -- 3.87634 3.89212 3.91382 3.92962 3.95028 Alpha virt. eigenvalues -- 3.96270 3.97794 3.98983 3.99758 4.01233 Alpha virt. eigenvalues -- 4.01609 4.03065 4.04164 4.04940 4.07571 Alpha virt. eigenvalues -- 4.08162 4.08826 4.09813 4.10594 4.11826 Alpha virt. eigenvalues -- 4.12340 4.14652 4.15082 4.17476 4.18052 Alpha virt. eigenvalues -- 4.18934 4.22323 4.22551 4.24747 4.27299 Alpha virt. eigenvalues -- 4.27983 4.29616 4.30268 4.31853 4.34325 Alpha virt. eigenvalues -- 4.36222 4.37555 4.37927 4.39828 4.41456 Alpha virt. eigenvalues -- 4.44117 4.44821 4.45314 4.46127 4.49896 Alpha virt. eigenvalues -- 4.51846 4.51955 4.54207 4.55603 4.56901 Alpha virt. eigenvalues -- 4.58932 4.60963 4.61364 4.63254 4.64052 Alpha virt. eigenvalues -- 4.65253 4.66353 4.68588 4.70401 4.71080 Alpha virt. eigenvalues -- 4.72194 4.73694 4.74735 4.77067 4.78216 Alpha virt. eigenvalues -- 4.81286 4.82476 4.84562 4.85373 4.86242 Alpha virt. eigenvalues -- 4.88291 4.92915 4.92963 4.94079 4.95219 Alpha virt. eigenvalues -- 4.98949 5.00360 5.01246 5.02672 5.03750 Alpha virt. eigenvalues -- 5.06827 5.07913 5.08725 5.10585 5.12229 Alpha virt. eigenvalues -- 5.14190 5.15002 5.16800 5.17475 5.19857 Alpha virt. eigenvalues -- 5.20534 5.22260 5.22610 5.25121 5.26872 Alpha virt. eigenvalues -- 5.28066 5.29058 5.30397 5.34355 5.35498 Alpha virt. eigenvalues -- 5.37088 5.39690 5.43150 5.44291 5.46722 Alpha virt. eigenvalues -- 5.48929 5.52582 5.54377 5.55837 5.60835 Alpha virt. eigenvalues -- 5.62444 5.64682 5.65500 5.68070 5.68805 Alpha virt. eigenvalues -- 5.78367 5.81124 5.83463 5.86672 5.88694 Alpha virt. eigenvalues -- 5.90852 5.93672 5.94970 5.95956 5.96204 Alpha virt. eigenvalues -- 5.99073 6.00720 6.01104 6.05819 6.11112 Alpha virt. eigenvalues -- 6.17922 6.20936 6.22323 6.24729 6.29275 Alpha virt. eigenvalues -- 6.30646 6.32778 6.33500 6.40131 6.43508 Alpha virt. eigenvalues -- 6.46275 6.48740 6.49731 6.51323 6.54151 Alpha virt. eigenvalues -- 6.56810 6.58509 6.58830 6.61668 6.64797 Alpha virt. eigenvalues -- 6.67080 6.67506 6.70466 6.72043 6.77250 Alpha virt. eigenvalues -- 6.78207 6.79683 6.81004 6.89432 6.90262 Alpha virt. eigenvalues -- 6.91892 6.94391 6.96273 6.99144 7.02771 Alpha virt. eigenvalues -- 7.03209 7.07577 7.12518 7.16613 7.18346 Alpha virt. eigenvalues -- 7.19515 7.25906 7.28857 7.32787 7.36012 Alpha virt. eigenvalues -- 7.36334 7.45719 7.46988 7.58476 7.74952 Alpha virt. eigenvalues -- 7.80261 7.85614 7.97487 8.22035 8.33068 Alpha virt. eigenvalues -- 8.36791 13.47656 14.95213 15.14601 15.63319 Alpha virt. eigenvalues -- 17.40784 17.65707 17.96024 18.26298 18.80380 Beta occ. eigenvalues -- -19.36138 -19.32214 -19.31980 -19.30317 -10.35794 Beta occ. eigenvalues -- -10.35537 -10.30167 -10.28751 -10.28382 -1.27773 Beta occ. eigenvalues -- -1.24668 -1.03269 -0.96501 -0.88574 -0.84007 Beta occ. eigenvalues -- -0.80312 -0.71341 -0.69063 -0.64791 -0.60674 Beta occ. eigenvalues -- -0.58887 -0.57041 -0.56039 -0.55356 -0.51997 Beta occ. eigenvalues -- -0.50526 -0.49103 -0.48512 -0.47619 -0.47010 Beta occ. eigenvalues -- -0.44812 -0.43651 -0.42424 -0.40172 -0.36430 Beta occ. eigenvalues -- -0.34645 Beta virt. eigenvalues -- -0.03053 0.02661 0.03758 0.03778 0.04078 Beta virt. eigenvalues -- 0.05355 0.05577 0.05923 0.06397 0.07475 Beta virt. eigenvalues -- 0.07952 0.08237 0.09240 0.10479 0.10828 Beta virt. eigenvalues -- 0.11298 0.11426 0.11854 0.12430 0.13085 Beta virt. eigenvalues -- 0.13332 0.13790 0.14075 0.14629 0.14923 Beta virt. eigenvalues -- 0.15074 0.15766 0.15784 0.16422 0.17120 Beta virt. eigenvalues -- 0.17322 0.17992 0.18719 0.19349 0.19767 Beta virt. eigenvalues -- 0.20369 0.21153 0.22455 0.22714 0.23045 Beta virt. eigenvalues -- 0.23320 0.23804 0.24377 0.24652 0.25208 Beta virt. eigenvalues -- 0.25812 0.26306 0.26381 0.26526 0.27129 Beta virt. eigenvalues -- 0.28240 0.28522 0.28823 0.29337 0.29931 Beta virt. eigenvalues -- 0.30512 0.30869 0.31184 0.31888 0.32624 Beta virt. eigenvalues -- 0.32894 0.33860 0.34181 0.34513 0.34971 Beta virt. eigenvalues -- 0.35385 0.35653 0.36833 0.36955 0.37700 Beta virt. eigenvalues -- 0.38483 0.38855 0.39253 0.39501 0.39941 Beta virt. eigenvalues -- 0.40501 0.40862 0.41397 0.41963 0.42234 Beta virt. eigenvalues -- 0.42770 0.43229 0.43413 0.43887 0.44128 Beta virt. eigenvalues -- 0.44887 0.45015 0.45368 0.45661 0.46858 Beta virt. eigenvalues -- 0.47051 0.47535 0.47903 0.48456 0.49267 Beta virt. eigenvalues -- 0.49913 0.50320 0.51098 0.51555 0.51925 Beta virt. eigenvalues -- 0.52816 0.53334 0.54077 0.54281 0.55054 Beta virt. eigenvalues -- 0.55487 0.56518 0.56744 0.57586 0.58266 Beta virt. eigenvalues -- 0.58924 0.59051 0.60320 0.60698 0.61125 Beta virt. eigenvalues -- 0.61410 0.61915 0.62988 0.63602 0.64178 Beta virt. eigenvalues -- 0.64476 0.66156 0.66831 0.67442 0.68382 Beta virt. eigenvalues -- 0.69769 0.70446 0.71314 0.71507 0.72585 Beta virt. eigenvalues -- 0.73237 0.74238 0.74598 0.75180 0.75761 Beta virt. eigenvalues -- 0.76458 0.76925 0.77567 0.78658 0.79512 Beta virt. eigenvalues -- 0.79741 0.80328 0.80802 0.80836 0.81938 Beta virt. eigenvalues -- 0.82610 0.82948 0.84249 0.84456 0.84810 Beta virt. eigenvalues -- 0.86119 0.86646 0.87032 0.87450 0.88413 Beta virt. eigenvalues -- 0.88773 0.89350 0.90379 0.90552 0.91363 Beta virt. eigenvalues -- 0.91653 0.92417 0.92830 0.93528 0.94458 Beta virt. eigenvalues -- 0.94780 0.95600 0.96132 0.96910 0.97559 Beta virt. eigenvalues -- 0.98145 0.98927 0.99254 1.00033 1.00593 Beta virt. eigenvalues -- 1.00804 1.01350 1.02596 1.03107 1.03569 Beta virt. eigenvalues -- 1.04155 1.04694 1.04907 1.05208 1.05814 Beta virt. eigenvalues -- 1.06720 1.07639 1.08431 1.08966 1.09663 Beta virt. eigenvalues -- 1.10153 1.10541 1.11749 1.12996 1.13179 Beta virt. eigenvalues -- 1.14613 1.15723 1.16352 1.16595 1.17286 Beta virt. eigenvalues -- 1.18151 1.19185 1.19416 1.19975 1.20710 Beta virt. eigenvalues -- 1.21786 1.22148 1.23238 1.24012 1.24862 Beta virt. eigenvalues -- 1.25403 1.27456 1.27656 1.28390 1.29802 Beta virt. eigenvalues -- 1.30156 1.31557 1.31890 1.33099 1.33780 Beta virt. eigenvalues -- 1.34047 1.35423 1.35903 1.36800 1.37396 Beta virt. eigenvalues -- 1.37677 1.38542 1.39688 1.40082 1.41081 Beta virt. eigenvalues -- 1.41347 1.42772 1.43334 1.44723 1.45663 Beta virt. eigenvalues -- 1.46367 1.47419 1.48230 1.48677 1.49217 Beta virt. eigenvalues -- 1.49614 1.50300 1.51626 1.52349 1.52966 Beta virt. eigenvalues -- 1.53800 1.54555 1.55633 1.55832 1.56504 Beta virt. eigenvalues -- 1.57367 1.58039 1.59654 1.59813 1.60355 Beta virt. eigenvalues -- 1.60851 1.60957 1.62054 1.62124 1.62640 Beta virt. eigenvalues -- 1.63703 1.64890 1.65924 1.67096 1.67503 Beta virt. eigenvalues -- 1.67939 1.68998 1.70390 1.70684 1.71524 Beta virt. eigenvalues -- 1.72033 1.72675 1.73281 1.73836 1.74560 Beta virt. eigenvalues -- 1.75617 1.76567 1.78076 1.78675 1.79469 Beta virt. eigenvalues -- 1.80735 1.81780 1.82341 1.83408 1.84075 Beta virt. eigenvalues -- 1.84114 1.86370 1.86649 1.87443 1.88165 Beta virt. eigenvalues -- 1.89072 1.91530 1.91771 1.92582 1.93279 Beta virt. eigenvalues -- 1.93987 1.95267 1.96815 1.98643 1.99666 Beta virt. eigenvalues -- 2.00161 2.00854 2.01929 2.02595 2.03992 Beta virt. eigenvalues -- 2.06441 2.07220 2.08002 2.08695 2.09656 Beta virt. eigenvalues -- 2.09962 2.11120 2.11384 2.13106 2.14059 Beta virt. eigenvalues -- 2.14589 2.15173 2.16450 2.17327 2.18002 Beta virt. eigenvalues -- 2.18739 2.20130 2.22231 2.23209 2.23904 Beta virt. eigenvalues -- 2.24738 2.25559 2.26524 2.28175 2.29174 Beta virt. eigenvalues -- 2.29696 2.30965 2.31017 2.33833 2.34107 Beta virt. eigenvalues -- 2.36307 2.36922 2.39038 2.39543 2.40704 Beta virt. eigenvalues -- 2.41553 2.42513 2.45301 2.46273 2.47607 Beta virt. eigenvalues -- 2.47862 2.50544 2.51093 2.52359 2.53004 Beta virt. eigenvalues -- 2.54809 2.57460 2.59580 2.61343 2.62071 Beta virt. eigenvalues -- 2.63395 2.64956 2.67824 2.69397 2.71408 Beta virt. eigenvalues -- 2.71954 2.73892 2.75267 2.76088 2.77368 Beta virt. eigenvalues -- 2.79038 2.82704 2.85333 2.86616 2.87890 Beta virt. eigenvalues -- 2.88647 2.89498 2.92867 2.94699 2.97540 Beta virt. eigenvalues -- 2.99974 3.00755 3.01648 3.03079 3.05398 Beta virt. eigenvalues -- 3.07863 3.13642 3.14997 3.15464 3.16405 Beta virt. eigenvalues -- 3.20683 3.21312 3.24340 3.25652 3.26643 Beta virt. eigenvalues -- 3.28651 3.29417 3.29945 3.31542 3.32567 Beta virt. eigenvalues -- 3.34127 3.35154 3.37610 3.38432 3.40364 Beta virt. eigenvalues -- 3.42654 3.44579 3.45049 3.46019 3.47787 Beta virt. eigenvalues -- 3.48622 3.49336 3.50905 3.52133 3.52817 Beta virt. eigenvalues -- 3.54515 3.55420 3.57081 3.58072 3.59361 Beta virt. eigenvalues -- 3.60241 3.62102 3.62552 3.63045 3.65023 Beta virt. eigenvalues -- 3.66563 3.67875 3.69993 3.71135 3.71674 Beta virt. eigenvalues -- 3.72684 3.74469 3.74876 3.76049 3.77923 Beta virt. eigenvalues -- 3.78450 3.80886 3.82637 3.83580 3.85421 Beta virt. eigenvalues -- 3.86743 3.87676 3.89279 3.91443 3.93047 Beta virt. eigenvalues -- 3.95178 3.96314 3.97952 3.99079 3.99790 Beta virt. eigenvalues -- 4.01307 4.01804 4.03111 4.04237 4.05042 Beta virt. eigenvalues -- 4.07628 4.08181 4.08876 4.09854 4.10619 Beta virt. eigenvalues -- 4.11867 4.12385 4.14718 4.15210 4.17630 Beta virt. eigenvalues -- 4.18170 4.18986 4.22498 4.22930 4.24851 Beta virt. eigenvalues -- 4.27435 4.28091 4.29974 4.30545 4.32043 Beta virt. eigenvalues -- 4.34587 4.36480 4.37601 4.38261 4.40432 Beta virt. eigenvalues -- 4.41622 4.44270 4.44934 4.45621 4.46884 Beta virt. eigenvalues -- 4.49956 4.51964 4.52198 4.54414 4.55734 Beta virt. eigenvalues -- 4.57858 4.59148 4.61040 4.61417 4.63447 Beta virt. eigenvalues -- 4.64111 4.65641 4.66440 4.68697 4.70549 Beta virt. eigenvalues -- 4.71392 4.72334 4.73862 4.75257 4.77397 Beta virt. eigenvalues -- 4.79071 4.81420 4.83006 4.84625 4.85693 Beta virt. eigenvalues -- 4.86424 4.88490 4.92944 4.93020 4.94174 Beta virt. eigenvalues -- 4.95321 4.99060 5.00449 5.01370 5.02711 Beta virt. eigenvalues -- 5.03822 5.06910 5.07981 5.08780 5.10629 Beta virt. eigenvalues -- 5.12253 5.14261 5.15041 5.16846 5.17604 Beta virt. eigenvalues -- 5.19882 5.20568 5.22299 5.22661 5.25165 Beta virt. eigenvalues -- 5.26919 5.28089 5.29101 5.30445 5.34408 Beta virt. eigenvalues -- 5.35523 5.37157 5.39756 5.43177 5.44338 Beta virt. eigenvalues -- 5.46749 5.49040 5.52635 5.54445 5.55904 Beta virt. eigenvalues -- 5.60934 5.62591 5.64770 5.65547 5.68222 Beta virt. eigenvalues -- 5.68850 5.78900 5.81307 5.83657 5.86837 Beta virt. eigenvalues -- 5.88849 5.91295 5.94309 5.95586 5.96223 Beta virt. eigenvalues -- 5.96821 5.99424 6.01045 6.02022 6.06716 Beta virt. eigenvalues -- 6.11257 6.18051 6.22450 6.25194 6.27571 Beta virt. eigenvalues -- 6.30491 6.31071 6.32893 6.35333 6.40323 Beta virt. eigenvalues -- 6.43904 6.46419 6.49817 6.50485 6.53710 Beta virt. eigenvalues -- 6.54992 6.57048 6.58685 6.58938 6.63616 Beta virt. eigenvalues -- 6.65991 6.67751 6.68568 6.71945 6.72264 Beta virt. eigenvalues -- 6.78112 6.80599 6.83163 6.84852 6.89481 Beta virt. eigenvalues -- 6.91559 6.92187 6.94664 6.99548 7.01662 Beta virt. eigenvalues -- 7.03448 7.03675 7.07602 7.12564 7.18435 Beta virt. eigenvalues -- 7.20111 7.21667 7.26899 7.31210 7.33321 Beta virt. eigenvalues -- 7.36153 7.37667 7.45729 7.50081 7.58491 Beta virt. eigenvalues -- 7.75003 7.81178 7.85671 7.98704 8.22045 Beta virt. eigenvalues -- 8.34085 8.36793 13.50539 14.95875 15.15355 Beta virt. eigenvalues -- 15.63345 17.40782 17.65700 17.96036 18.26297 Beta virt. eigenvalues -- 18.80392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358872 0.423534 0.002008 0.005313 0.015881 -0.010944 2 C 0.423534 6.237999 0.405419 0.438165 -0.256516 -0.169323 3 H 0.002008 0.405419 0.434345 -0.019071 -0.040546 -0.024916 4 H 0.005313 0.438165 -0.019071 0.363685 -0.042855 -0.002449 5 C 0.015881 -0.256516 -0.040546 -0.042855 5.622264 0.443592 6 H -0.010944 -0.169323 -0.024916 -0.002449 0.443592 0.598880 7 C -0.022684 0.114706 0.001799 0.003232 -0.316877 -0.103993 8 H -0.007860 -0.109926 -0.039370 -0.003201 0.010698 0.051294 9 H -0.009267 0.033377 0.002270 0.003908 -0.048582 -0.019276 10 C 0.008829 -0.048609 0.001024 -0.000803 0.104127 0.043685 11 H 0.000911 0.005017 0.000324 0.000188 0.022911 -0.012897 12 C -0.000861 0.015424 0.000755 0.000215 -0.038822 -0.014922 13 H -0.000483 -0.002081 -0.000288 -0.000042 -0.011091 0.002281 14 H 0.000085 0.003162 0.000465 0.000362 0.005396 -0.000348 15 H 0.000077 0.000794 -0.000005 0.000016 -0.001740 -0.000865 16 O -0.004818 0.102383 0.031212 -0.002205 -0.088996 -0.075502 17 O 0.000140 -0.035351 0.003282 -0.012514 -0.025960 -0.010092 18 H -0.001298 0.018981 0.000842 0.008100 -0.034490 0.002718 19 O -0.000763 -0.003253 -0.000323 -0.000341 -0.006787 -0.000998 20 O -0.000067 0.010863 0.000600 0.000507 -0.014101 -0.007994 7 8 9 10 11 12 1 H -0.022684 -0.007860 -0.009267 0.008829 0.000911 -0.000861 2 C 0.114706 -0.109926 0.033377 -0.048609 0.005017 0.015424 3 H 0.001799 -0.039370 0.002270 0.001024 0.000324 0.000755 4 H 0.003232 -0.003201 0.003908 -0.000803 0.000188 0.000215 5 C -0.316877 0.010698 -0.048582 0.104127 0.022911 -0.038822 6 H -0.103993 0.051294 -0.019276 0.043685 -0.012897 -0.014922 7 C 6.208944 0.269699 0.473453 -0.307603 -0.006058 0.078237 8 H 0.269699 0.713854 -0.036850 -0.072001 0.009452 -0.054655 9 H 0.473453 -0.036850 0.450746 -0.102167 -0.000444 0.014979 10 C -0.307603 -0.072001 -0.102167 6.059831 0.269147 -0.178084 11 H -0.006058 0.009452 -0.000444 0.269147 0.518503 -0.076930 12 C 0.078237 -0.054655 0.014979 -0.178084 -0.076930 6.091330 13 H 0.016028 0.014786 0.003094 -0.004533 0.018640 0.287082 14 H -0.034182 -0.026689 -0.000421 -0.002892 -0.016274 0.401272 15 H -0.011458 -0.007108 -0.002872 -0.019586 -0.037688 0.458516 16 O 0.048582 -0.032832 0.002169 -0.002207 0.008356 -0.005491 17 O -0.019243 -0.003894 -0.001903 0.015452 -0.003002 -0.002835 18 H 0.005760 -0.000255 0.000504 -0.000407 -0.000363 0.002311 19 O 0.055532 0.007740 0.019731 -0.121152 -0.083776 0.039784 20 O 0.071647 -0.010944 -0.045347 -0.089260 0.035738 -0.007376 13 14 15 16 17 18 1 H -0.000483 0.000085 0.000077 -0.004818 0.000140 -0.001298 2 C -0.002081 0.003162 0.000794 0.102383 -0.035351 0.018981 3 H -0.000288 0.000465 -0.000005 0.031212 0.003282 0.000842 4 H -0.000042 0.000362 0.000016 -0.002205 -0.012514 0.008100 5 C -0.011091 0.005396 -0.001740 -0.088996 -0.025960 -0.034490 6 H 0.002281 -0.000348 -0.000865 -0.075502 -0.010092 0.002718 7 C 0.016028 -0.034182 -0.011458 0.048582 -0.019243 0.005760 8 H 0.014786 -0.026689 -0.007108 -0.032832 -0.003894 -0.000255 9 H 0.003094 -0.000421 -0.002872 0.002169 -0.001903 0.000504 10 C -0.004533 -0.002892 -0.019586 -0.002207 0.015452 -0.000407 11 H 0.018640 -0.016274 -0.037688 0.008356 -0.003002 -0.000363 12 C 0.287082 0.401272 0.458516 -0.005491 -0.002835 0.002311 13 H 0.359872 -0.026634 -0.039648 0.003927 -0.004865 0.000608 14 H -0.026634 0.395501 0.033168 0.000867 -0.000136 0.000021 15 H -0.039648 0.033168 0.407491 -0.002061 0.000502 0.000142 16 O 0.003927 0.000867 -0.002061 8.646563 -0.242890 0.054143 17 O -0.004865 -0.000136 0.000502 -0.242890 8.522597 0.170636 18 H 0.000608 0.000021 0.000142 0.054143 0.170636 0.589567 19 O -0.003904 0.012262 0.035185 0.003390 -0.000495 0.000012 20 O -0.001302 -0.003088 -0.003425 0.000043 -0.000168 -0.000011 19 20 1 H -0.000763 -0.000067 2 C -0.003253 0.010863 3 H -0.000323 0.000600 4 H -0.000341 0.000507 5 C -0.006787 -0.014101 6 H -0.000998 -0.007994 7 C 0.055532 0.071647 8 H 0.007740 -0.010944 9 H 0.019731 -0.045347 10 C -0.121152 -0.089260 11 H -0.083776 0.035738 12 C 0.039784 -0.007376 13 H -0.003904 -0.001302 14 H 0.012262 -0.003088 15 H 0.035185 -0.003425 16 O 0.003390 0.000043 17 O -0.000495 -0.000168 18 H 0.000012 -0.000011 19 O 8.606053 -0.294838 20 O -0.294838 8.745397 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000687 -0.000359 0.000002 -0.000320 0.000977 0.000150 2 C -0.000359 0.004236 0.002736 -0.000327 -0.001114 0.004942 3 H 0.000002 0.002736 0.001840 0.000126 0.000657 0.001245 4 H -0.000320 -0.000327 0.000126 -0.000341 -0.002364 -0.000671 5 C 0.000977 -0.001114 0.000657 -0.002364 -0.011690 -0.004077 6 H 0.000150 0.004942 0.001245 -0.000671 -0.004077 0.004797 7 C -0.001315 0.003680 -0.001287 0.003569 0.007358 0.002874 8 H -0.000414 -0.004263 -0.002515 0.000674 0.005855 -0.002310 9 H 0.000113 -0.006634 -0.002022 -0.000063 0.003895 -0.003436 10 C 0.000197 -0.001123 0.000255 -0.000771 -0.004649 -0.001897 11 H 0.000030 -0.000580 0.000088 -0.000179 -0.000119 -0.000198 12 C 0.000215 0.000691 -0.000246 0.000170 0.000845 -0.000116 13 H -0.000083 -0.000567 -0.000099 0.000038 0.000612 -0.000348 14 H 0.000072 0.000368 0.000056 -0.000016 -0.000171 0.000027 15 H 0.000045 0.000331 -0.000005 0.000023 -0.000633 -0.000005 16 O -0.000150 -0.001951 -0.001007 0.000952 0.002596 -0.001642 17 O 0.000004 0.000004 -0.000024 -0.000037 -0.000069 0.000021 18 H 0.000002 0.000037 0.000056 -0.000032 -0.000094 0.000073 19 O -0.000152 -0.001513 -0.000293 0.000037 0.002209 -0.000652 20 O 0.000125 0.001286 0.000209 0.000043 0.000480 0.000959 7 8 9 10 11 12 1 H -0.001315 -0.000414 0.000113 0.000197 0.000030 0.000215 2 C 0.003680 -0.004263 -0.006634 -0.001123 -0.000580 0.000691 3 H -0.001287 -0.002515 -0.002022 0.000255 0.000088 -0.000246 4 H 0.003569 0.000674 -0.000063 -0.000771 -0.000179 0.000170 5 C 0.007358 0.005855 0.003895 -0.004649 -0.000119 0.000845 6 H 0.002874 -0.002310 -0.003436 -0.001897 -0.000198 -0.000116 7 C 0.035230 -0.013680 -0.021882 0.006099 -0.002519 -0.001925 8 H -0.013680 0.009900 0.008584 -0.001721 0.000851 -0.001922 9 H -0.021882 0.008584 0.014497 0.005238 0.001331 -0.000949 10 C 0.006099 -0.001721 0.005238 -0.004310 0.009505 -0.007381 11 H -0.002519 0.000851 0.001331 0.009505 0.005593 -0.005142 12 C -0.001925 -0.001922 -0.000949 -0.007381 -0.005142 0.013014 13 H -0.002972 0.000622 0.000591 0.004633 0.000474 -0.005165 14 H 0.001890 -0.000673 -0.000311 -0.001596 0.000270 0.001643 15 H 0.002029 -0.000618 -0.000694 -0.010493 -0.000586 0.005860 16 O -0.003294 0.000623 0.001512 0.002058 0.000336 -0.000067 17 O 0.000048 0.000051 -0.000022 -0.000141 -0.000011 0.000035 18 H 0.000039 -0.000021 -0.000022 -0.000075 -0.000003 0.000025 19 O -0.006591 0.008455 0.008870 -0.027967 -0.005804 0.008774 20 O 0.006993 -0.005029 -0.014213 0.020764 -0.000775 -0.002441 13 14 15 16 17 18 1 H -0.000083 0.000072 0.000045 -0.000150 0.000004 0.000002 2 C -0.000567 0.000368 0.000331 -0.001951 0.000004 0.000037 3 H -0.000099 0.000056 -0.000005 -0.001007 -0.000024 0.000056 4 H 0.000038 -0.000016 0.000023 0.000952 -0.000037 -0.000032 5 C 0.000612 -0.000171 -0.000633 0.002596 -0.000069 -0.000094 6 H -0.000348 0.000027 -0.000005 -0.001642 0.000021 0.000073 7 C -0.002972 0.001890 0.002029 -0.003294 0.000048 0.000039 8 H 0.000622 -0.000673 -0.000618 0.000623 0.000051 -0.000021 9 H 0.000591 -0.000311 -0.000694 0.001512 -0.000022 -0.000022 10 C 0.004633 -0.001596 -0.010493 0.002058 -0.000141 -0.000075 11 H 0.000474 0.000270 -0.000586 0.000336 -0.000011 -0.000003 12 C -0.005165 0.001643 0.005860 -0.000067 0.000035 0.000025 13 H -0.001259 0.002646 -0.000454 -0.000169 0.000063 -0.000004 14 H 0.002646 -0.003402 -0.001708 0.000057 -0.000021 0.000007 15 H -0.000454 -0.001708 0.004985 -0.000077 0.000003 0.000003 16 O -0.000169 0.000057 -0.000077 0.000527 0.000043 0.000026 17 O 0.000063 -0.000021 0.000003 0.000043 -0.000071 -0.000061 18 H -0.000004 0.000007 0.000003 0.000026 -0.000061 0.000028 19 O 0.000117 -0.000586 0.002917 0.000037 0.000001 -0.000005 20 O 0.000141 0.000017 -0.000505 -0.000170 0.000004 -0.000002 19 20 1 H -0.000152 0.000125 2 C -0.001513 0.001286 3 H -0.000293 0.000209 4 H 0.000037 0.000043 5 C 0.002209 0.000480 6 H -0.000652 0.000959 7 C -0.006591 0.006993 8 H 0.008455 -0.005029 9 H 0.008870 -0.014213 10 C -0.027967 0.020764 11 H -0.005804 -0.000775 12 C 0.008774 -0.002441 13 H 0.000117 0.000141 14 H -0.000586 0.000017 15 H 0.002917 -0.000505 16 O 0.000037 -0.000170 17 O 0.000001 0.000004 18 H -0.000005 -0.000002 19 O 0.468620 -0.163585 20 O -0.163585 0.858445 Mulliken charges and spin densities: 1 2 1 H 0.243397 -0.000173 2 C -1.184765 -0.000120 3 H 0.240175 -0.000228 4 H 0.259791 0.000511 5 C 0.702495 0.000505 6 H 0.312070 -0.000263 7 C -0.525521 0.014345 8 H 0.328060 0.002451 9 H 0.262897 -0.005617 10 C 0.447211 -0.013375 11 H 0.348244 0.002562 12 C -1.009930 0.005920 13 H 0.388555 -0.001181 14 H 0.258102 -0.001431 15 H 0.190566 0.000418 16 O -0.444632 0.000243 17 O -0.349262 -0.000181 18 H 0.182480 -0.000022 19 O -0.263058 0.292890 20 O -0.386874 0.702746 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.441402 -0.000010 5 C 1.014564 0.000242 7 C 0.065436 0.011178 10 C 0.795454 -0.010813 12 C -0.172707 0.003726 16 O -0.444632 0.000243 17 O -0.166783 -0.000202 19 O -0.263058 0.292890 20 O -0.386874 0.702746 APT charges: 1 1 H 0.009004 2 C -0.026876 3 H -0.003950 4 H -0.002562 5 C 0.480534 6 H -0.046650 7 C -0.025944 8 H -0.004300 9 H 0.017979 10 C 0.448621 11 H -0.037865 12 C -0.013596 13 H 0.045246 14 H 0.004442 15 H -0.000960 16 O -0.329334 17 O -0.309308 18 H 0.244799 19 O -0.318241 20 O -0.131041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.024384 5 C 0.433884 7 C -0.012265 10 C 0.410756 12 C 0.035133 16 O -0.329334 17 O -0.064509 19 O -0.318241 20 O -0.131041 Electronic spatial extent (au): = 1583.0677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0137 Y= -0.0105 Z= 0.9722 Tot= 3.1666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5025 YY= -54.8440 ZZ= -54.5412 XY= -5.8832 XZ= 2.1958 YZ= -0.0304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5399 YY= 1.1186 ZZ= 1.4214 XY= -5.8832 XZ= 2.1958 YZ= -0.0304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.0273 YYY= 1.6001 ZZZ= -1.6933 XYY= -0.5153 XXY= 13.9348 XXZ= 10.2685 XZZ= -3.6424 YZZ= 0.7959 YYZ= 0.3568 XYZ= 5.5958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.9189 YYYY= -487.3385 ZZZZ= -130.9517 XXXY= 13.9488 XXXZ= 25.7241 YYYX= 15.7684 YYYZ= 2.2342 ZZZX= 2.2589 ZZZY= 0.9214 XXYY= -308.9516 XXZZ= -248.2837 YYZZ= -107.6814 XXYZ= 3.0266 YYXZ= 0.8586 ZZXY= 3.2450 N-N= 4.921983862378D+02 E-N=-2.151305418908D+03 KE= 4.950192244994D+02 Exact polarizability: 95.577 3.556 85.118 0.209 1.874 70.635 Approx polarizability: 90.800 5.862 88.481 -1.087 3.562 83.200 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01655 0.00590 0.00552 2 C(13) 0.00052 0.58882 0.21010 0.19641 3 H(1) 0.00001 0.04402 0.01571 0.01468 4 H(1) 0.00015 0.65617 0.23414 0.21888 5 C(13) -0.00084 -0.94312 -0.33653 -0.31459 6 H(1) -0.00001 -0.05375 -0.01918 -0.01793 7 C(13) 0.00356 3.99847 1.42675 1.33375 8 H(1) -0.00022 -1.00280 -0.35782 -0.33450 9 H(1) -0.00050 -2.24250 -0.80018 -0.74802 10 C(13) -0.01025 -11.52102 -4.11099 -3.84300 11 H(1) 0.00360 16.08615 5.73994 5.36576 12 C(13) 0.00001 0.00749 0.00267 0.00250 13 H(1) -0.00043 -1.90011 -0.67801 -0.63381 14 H(1) -0.00013 -0.59463 -0.21218 -0.19835 15 H(1) -0.00009 -0.41553 -0.14827 -0.13861 16 O(17) -0.00013 0.08013 0.02859 0.02673 17 O(17) -0.00009 0.05315 0.01896 0.01773 18 H(1) 0.00000 0.00582 0.00208 0.00194 19 O(17) 0.03985 -24.15952 -8.62072 -8.05875 20 O(17) 0.03953 -23.96419 -8.55102 -7.99359 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001959 -0.000569 -0.001389 2 Atom 0.002548 -0.001048 -0.001501 3 Atom 0.001595 -0.000950 -0.000645 4 Atom 0.001429 -0.000690 -0.000739 5 Atom 0.005418 -0.002843 -0.002576 6 Atom 0.003907 -0.002250 -0.001657 7 Atom 0.006551 0.007717 -0.014268 8 Atom 0.003624 -0.004451 0.000828 9 Atom 0.014622 -0.005819 -0.008804 10 Atom 0.013326 -0.001685 -0.011641 11 Atom 0.007496 -0.002419 -0.005077 12 Atom -0.000315 0.003643 -0.003328 13 Atom 0.000758 0.001478 -0.002236 14 Atom -0.001736 0.002808 -0.001071 15 Atom -0.003606 0.008241 -0.004635 16 Atom 0.002573 -0.000974 -0.001599 17 Atom 0.001041 -0.000425 -0.000616 18 Atom 0.000956 -0.000415 -0.000541 19 Atom -0.545525 -0.131630 0.677155 20 Atom -1.026143 -0.206794 1.232937 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001449 0.000266 -0.000065 2 Atom -0.001235 0.000559 -0.000144 3 Atom -0.000558 0.000994 -0.000218 4 Atom -0.000329 0.000027 -0.000028 5 Atom 0.000285 -0.000709 0.000068 6 Atom 0.000130 -0.001540 -0.000051 7 Atom -0.012983 0.007365 -0.006095 8 Atom 0.000262 0.006073 0.000231 9 Atom -0.006006 0.007006 -0.000755 10 Atom 0.009849 -0.000867 0.001146 11 Atom 0.010398 -0.009866 -0.004476 12 Atom 0.007244 0.002598 0.002996 13 Atom 0.003606 0.000527 0.000442 14 Atom 0.004191 0.002882 0.004574 15 Atom 0.003656 0.000171 0.000407 16 Atom 0.001446 0.000154 0.000145 17 Atom 0.000241 0.000182 0.000173 18 Atom 0.000365 0.000047 0.000024 19 Atom -0.397240 0.593139 -1.063058 20 Atom -0.779320 1.103515 -1.897037 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.758 -0.270 -0.253 -0.1637 -0.2044 0.9651 1 H(1) Bbb -0.0012 -0.648 -0.231 -0.216 0.3841 0.8879 0.2532 Bcc 0.0026 1.406 0.502 0.469 0.9086 -0.4122 0.0668 Baa -0.0016 -0.212 -0.076 -0.071 -0.1742 -0.1407 0.9746 2 C(13) Bbb -0.0014 -0.191 -0.068 -0.064 0.2680 0.9456 0.1844 Bcc 0.0030 0.403 0.144 0.135 0.9476 -0.2933 0.1270 Baa -0.0011 -0.570 -0.203 -0.190 0.1343 0.9732 0.1866 3 H(1) Bbb -0.0010 -0.545 -0.195 -0.182 -0.3755 -0.1243 0.9185 Bcc 0.0021 1.116 0.398 0.372 0.9171 -0.1934 0.3487 Baa -0.0008 -0.407 -0.145 -0.136 0.0962 0.7008 0.7068 4 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 -0.1158 -0.6974 0.7072 Bcc 0.0015 0.789 0.282 0.263 0.9886 -0.1499 0.0140 Baa -0.0029 -0.387 -0.138 -0.129 -0.0617 0.9362 -0.3460 5 C(13) Bbb -0.0026 -0.349 -0.125 -0.117 0.0701 0.3499 0.9342 Bcc 0.0055 0.737 0.263 0.246 0.9956 0.0333 -0.0872 Baa -0.0023 -1.203 -0.429 -0.401 0.0004 0.9963 0.0856 6 H(1) Bbb -0.0021 -1.096 -0.391 -0.365 0.2510 -0.0830 0.9644 Bcc 0.0043 2.298 0.820 0.767 0.9680 0.0211 -0.2501 Baa -0.0168 -2.257 -0.805 -0.753 -0.2418 0.1115 0.9639 7 C(13) Bbb -0.0058 -0.773 -0.276 -0.258 0.6959 0.7122 0.0922 Bcc 0.0226 3.030 1.081 1.011 -0.6762 0.6931 -0.2498 Baa -0.0045 -2.380 -0.849 -0.794 0.0027 0.9989 -0.0467 8 H(1) Bbb -0.0040 -2.137 -0.763 -0.713 -0.6231 0.0382 0.7812 Bcc 0.0085 4.518 1.612 1.507 0.7821 0.0270 0.6226 Baa -0.0109 -5.836 -2.082 -1.947 -0.3060 -0.2225 0.9257 9 H(1) Bbb -0.0071 -3.801 -1.356 -1.268 0.1696 0.9440 0.2830 Bcc 0.0181 9.637 3.439 3.215 0.9368 -0.2435 0.2511 Baa -0.0120 -1.612 -0.575 -0.538 0.1191 -0.2211 0.9680 10 C(13) Bbb -0.0062 -0.831 -0.297 -0.277 -0.4271 0.8687 0.2509 Bcc 0.0182 2.443 0.872 0.815 0.8963 0.4433 -0.0090 Baa -0.0109 -5.796 -2.068 -1.933 0.5837 -0.3242 0.7444 11 H(1) Bbb -0.0080 -4.278 -1.527 -1.427 -0.2157 0.8220 0.5271 Bcc 0.0189 10.074 3.595 3.360 0.7828 0.4683 -0.4098 Baa -0.0059 -0.790 -0.282 -0.263 0.8094 -0.5649 -0.1605 12 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 -0.0352 -0.3195 0.9469 Bcc 0.0103 1.385 0.494 0.462 0.5862 0.7608 0.2785 Baa -0.0025 -1.356 -0.484 -0.452 0.7135 -0.6001 -0.3617 13 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 0.2088 -0.3107 0.9273 Bcc 0.0048 2.565 0.915 0.856 0.6689 0.7371 0.0964 Baa -0.0043 -2.305 -0.822 -0.769 0.8404 -0.1623 -0.5171 14 H(1) Bbb -0.0041 -2.172 -0.775 -0.725 0.3038 -0.6489 0.6975 Bcc 0.0084 4.477 1.598 1.493 0.4488 0.7433 0.4960 Baa -0.0047 -2.508 -0.895 -0.836 -0.6681 0.1660 0.7253 15 H(1) Bbb -0.0046 -2.450 -0.874 -0.817 0.6922 -0.2190 0.6877 Bcc 0.0093 4.958 1.769 1.654 0.2730 0.9615 0.0314 Baa -0.0017 0.120 0.043 0.040 0.1213 -0.4486 0.8854 16 O(17) Bbb -0.0014 0.105 0.037 0.035 -0.3158 0.8282 0.4629 Bcc 0.0031 -0.224 -0.080 -0.075 0.9410 0.3358 0.0412 Baa -0.0007 0.052 0.019 0.017 -0.0223 -0.4933 0.8696 17 O(17) Bbb -0.0004 0.028 0.010 0.009 -0.2050 0.8536 0.4790 Bcc 0.0011 -0.080 -0.029 -0.027 0.9785 0.1675 0.1202 Baa -0.0005 -0.291 -0.104 -0.097 0.0393 -0.2849 0.9578 18 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 -0.2410 0.9275 0.2858 Bcc 0.0010 0.560 0.200 0.187 0.9697 0.2421 0.0322 Baa -0.8656 62.633 22.349 20.892 -0.0999 0.8010 0.5903 19 O(17) Bbb -0.7774 56.250 20.072 18.763 0.9454 0.2613 -0.1946 Bcc 1.6430 -118.884 -42.421 -39.655 0.3101 -0.5387 0.7834 Baa -1.5207 110.035 39.263 36.704 0.3053 0.8369 0.4542 20 O(17) Bbb -1.4752 106.741 38.088 35.605 0.8974 -0.0934 -0.4311 Bcc 2.9958 -216.776 -77.351 -72.309 0.3184 -0.5393 0.7796 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0005 0.0006 3.8973 7.7905 9.8080 Low frequencies --- 21.4071 95.2237 105.8860 Diagonal vibrational polarizability: 15.5114747 58.1604176 195.9910124 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 -- 21.3645 95.2132 105.8835 Red. masses -- 4.4617 4.3854 5.0636 Frc consts -- 0.0012 0.0234 0.0334 IR Inten -- 3.2489 2.9047 3.3157 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.35 0.24 -0.01 0.20 -0.02 -0.07 -0.26 2 6 0.02 0.04 0.19 0.13 0.05 0.14 -0.03 -0.13 -0.06 3 1 0.07 0.20 0.18 0.07 0.15 0.15 -0.05 -0.34 -0.06 4 1 0.00 -0.01 0.13 0.15 0.12 0.20 -0.01 -0.04 -0.03 5 6 -0.02 -0.05 0.06 0.06 -0.06 0.01 0.00 -0.02 0.13 6 1 -0.05 -0.20 0.07 0.14 -0.12 0.01 -0.04 0.12 0.12 7 6 0.00 0.01 0.09 0.01 -0.16 -0.09 0.01 0.01 0.15 8 1 0.03 0.01 0.09 -0.08 -0.28 -0.06 0.01 0.11 0.13 9 1 -0.03 0.02 0.11 0.03 -0.15 -0.23 0.00 0.00 0.23 10 6 0.03 0.04 0.10 0.03 -0.10 -0.02 0.05 -0.02 0.02 11 1 0.14 0.16 0.11 -0.07 -0.12 -0.03 0.13 -0.11 0.03 12 6 -0.05 -0.01 0.26 0.16 -0.09 -0.05 0.05 0.03 -0.11 13 1 -0.02 0.01 0.42 0.12 -0.10 -0.23 0.09 -0.03 -0.05 14 1 -0.19 -0.13 0.24 0.36 -0.07 -0.01 -0.05 0.14 -0.12 15 1 0.01 0.04 0.23 0.07 -0.10 0.09 0.12 0.01 -0.24 16 8 -0.04 0.01 -0.14 -0.08 0.00 -0.02 0.09 -0.09 0.25 17 8 -0.07 -0.07 -0.20 -0.09 0.11 -0.02 -0.25 0.16 -0.19 18 1 -0.04 0.02 -0.22 -0.09 0.22 -0.01 0.03 0.05 -0.50 19 8 0.01 -0.01 -0.08 0.03 0.00 0.12 0.03 0.02 -0.05 20 8 0.10 0.04 -0.21 -0.22 0.18 -0.09 0.05 0.02 -0.06 4 5 6 A A A Frequencies -- 127.1424 193.3670 210.4285 Red. masses -- 5.5017 2.4425 1.2669 Frc consts -- 0.0524 0.0538 0.0331 IR Inten -- 0.7085 2.3646 1.6563 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.04 -0.06 0.03 0.02 -0.20 0.05 0.01 0.01 2 6 0.01 0.01 -0.08 -0.09 -0.02 0.11 0.04 0.02 0.00 3 1 0.12 -0.01 -0.08 -0.49 -0.19 0.15 0.07 0.03 -0.01 4 1 -0.04 -0.03 -0.18 0.06 0.07 0.49 0.03 0.03 -0.03 5 6 0.01 0.07 0.03 0.06 0.06 0.00 0.02 0.01 0.00 6 1 -0.10 0.08 0.04 0.19 0.08 -0.01 0.02 0.01 0.00 7 6 0.06 0.11 0.16 0.00 0.03 -0.14 0.01 -0.02 0.00 8 1 0.16 0.28 0.13 -0.09 -0.08 -0.12 -0.01 -0.01 0.00 9 1 0.10 0.06 0.37 0.05 0.03 -0.26 0.03 -0.02 -0.01 10 6 -0.07 -0.06 0.09 -0.05 0.03 -0.05 0.00 -0.03 -0.02 11 1 -0.13 -0.21 0.08 -0.13 0.10 -0.06 0.02 -0.03 -0.02 12 6 -0.15 0.02 -0.12 -0.07 -0.02 0.06 -0.02 -0.04 0.01 13 1 -0.14 0.01 -0.12 -0.09 0.03 0.03 0.16 -0.21 0.53 14 1 -0.21 0.18 -0.13 0.01 -0.12 0.07 -0.59 -0.05 -0.08 15 1 -0.13 -0.07 -0.27 -0.12 0.01 0.17 0.34 0.12 -0.36 16 8 0.10 0.03 -0.01 0.15 0.00 0.06 0.03 0.01 0.01 17 8 0.13 -0.09 -0.01 0.05 0.01 -0.10 0.02 0.01 -0.01 18 1 0.11 -0.12 0.01 0.14 -0.02 -0.20 0.03 -0.02 -0.02 19 8 0.01 -0.19 0.23 -0.02 -0.05 0.04 -0.02 0.03 -0.03 20 8 -0.12 0.12 -0.26 -0.05 -0.02 0.01 -0.09 0.01 0.04 7 8 9 A A A Frequencies -- 228.4281 254.0816 274.2535 Red. masses -- 1.1412 3.1251 1.1708 Frc consts -- 0.0351 0.1189 0.0519 IR Inten -- 35.1739 10.7496 69.8720 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.00 0.42 0.19 0.06 -0.08 0.21 0.03 -0.28 2 6 0.00 0.01 0.02 0.13 0.08 -0.07 0.02 0.04 -0.01 3 1 0.34 0.29 -0.01 0.25 0.02 -0.07 -0.21 -0.15 0.01 4 1 -0.13 -0.27 -0.30 0.08 0.22 -0.18 0.10 0.23 0.20 5 6 0.01 0.02 0.00 0.01 0.06 0.09 -0.02 0.01 0.00 6 1 0.04 0.04 0.00 -0.04 0.11 0.09 -0.05 0.00 0.01 7 6 -0.01 0.00 -0.04 -0.01 -0.01 0.08 0.00 -0.01 0.05 8 1 -0.05 -0.05 -0.03 -0.06 0.00 0.08 0.03 0.04 0.04 9 1 0.00 0.00 -0.09 0.05 -0.04 0.07 0.01 -0.02 0.10 10 6 -0.01 0.00 -0.02 -0.02 -0.05 0.01 0.00 -0.03 0.02 11 1 -0.03 0.02 -0.02 0.08 -0.03 0.01 0.04 -0.04 0.02 12 6 -0.01 -0.01 0.01 -0.02 -0.06 0.04 0.04 -0.02 0.00 13 1 -0.03 0.02 -0.05 -0.13 0.07 -0.28 0.03 -0.04 -0.05 14 1 0.08 -0.04 0.02 0.35 -0.12 0.10 0.09 -0.01 0.01 15 1 -0.06 -0.02 0.08 -0.25 -0.14 0.31 0.02 -0.02 0.03 16 8 0.05 0.00 0.04 0.09 0.03 0.08 -0.02 0.03 -0.03 17 8 0.00 0.04 -0.01 0.04 -0.14 -0.06 0.00 0.01 0.02 18 1 0.08 -0.55 -0.16 0.06 0.41 -0.01 0.04 -0.80 -0.12 19 8 -0.01 -0.01 -0.01 -0.11 0.08 -0.16 -0.02 0.01 -0.03 20 8 -0.02 -0.01 0.00 -0.13 -0.02 0.03 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 300.2903 319.3880 410.9158 Red. masses -- 3.1126 2.8824 3.3163 Frc consts -- 0.1654 0.1732 0.3299 IR Inten -- 4.0655 2.8733 1.5276 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.14 0.01 -0.35 -0.01 0.07 -0.38 0.13 -0.11 2 6 -0.12 0.12 -0.02 -0.15 -0.09 0.03 -0.13 -0.01 -0.02 3 1 -0.06 0.13 -0.03 -0.17 -0.06 0.03 -0.12 -0.15 -0.02 4 1 -0.14 0.05 -0.07 -0.13 -0.32 0.05 -0.13 -0.23 -0.03 5 6 -0.08 0.14 0.03 0.02 0.00 -0.03 0.01 0.11 0.07 6 1 -0.08 0.20 0.03 -0.04 -0.05 -0.02 0.00 0.13 0.07 7 6 -0.08 -0.02 -0.01 0.06 0.06 0.10 0.05 -0.08 0.02 8 1 -0.17 -0.12 0.01 0.20 0.32 0.05 -0.08 -0.22 0.05 9 1 0.02 -0.03 -0.14 0.09 0.01 0.39 0.11 -0.08 -0.18 10 6 -0.05 -0.03 0.01 0.01 -0.07 0.00 0.17 -0.09 -0.04 11 1 -0.09 -0.06 0.01 0.06 -0.09 0.01 0.25 -0.11 -0.03 12 6 0.24 -0.05 -0.01 0.10 -0.10 0.04 -0.09 -0.10 -0.01 13 1 0.38 -0.35 0.05 0.11 -0.16 -0.03 -0.21 0.19 0.07 14 1 0.19 0.01 -0.02 0.23 -0.16 0.06 -0.19 -0.20 -0.03 15 1 0.47 0.19 -0.06 0.10 -0.02 0.17 -0.26 -0.31 -0.03 16 8 0.00 0.10 0.05 0.03 0.04 -0.10 -0.06 0.16 -0.01 17 8 -0.02 -0.11 -0.03 0.09 0.17 0.01 -0.04 -0.08 -0.02 18 1 -0.01 0.14 -0.01 0.02 0.28 0.10 -0.05 -0.08 -0.01 19 8 -0.02 -0.07 0.05 -0.04 0.00 -0.08 0.19 0.04 -0.02 20 8 0.08 -0.05 -0.05 -0.10 -0.03 0.00 -0.03 0.07 0.05 13 14 15 A A A Frequencies -- 430.9517 496.2159 539.3995 Red. masses -- 2.4882 2.8593 4.1950 Frc consts -- 0.2723 0.4148 0.7191 IR Inten -- 4.0773 1.1262 14.8592 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.01 -0.06 -0.06 -0.02 -0.24 -0.11 0.05 0.06 2 6 -0.02 -0.06 0.01 0.10 -0.17 0.00 -0.03 0.03 0.00 3 1 0.00 -0.16 0.01 0.31 -0.54 -0.01 -0.17 0.13 0.01 4 1 -0.02 -0.13 -0.01 0.02 -0.18 -0.20 0.03 -0.13 0.13 5 6 0.02 0.00 0.05 0.07 -0.01 0.20 0.06 0.04 -0.10 6 1 -0.02 -0.04 0.06 0.09 -0.13 0.20 0.11 0.10 -0.10 7 6 -0.04 -0.16 0.03 -0.04 0.08 -0.02 0.15 0.00 -0.02 8 1 -0.16 -0.58 0.10 -0.29 0.04 0.00 0.29 -0.19 0.00 9 1 0.01 -0.11 -0.41 -0.05 0.10 -0.13 0.07 0.05 -0.14 10 6 -0.03 -0.03 0.18 -0.02 0.09 -0.10 0.13 0.08 0.15 11 1 0.04 -0.05 0.18 -0.07 0.12 -0.11 0.25 0.19 0.15 12 6 -0.03 0.07 -0.05 0.04 0.07 0.03 0.06 0.23 0.04 13 1 -0.03 0.02 -0.15 0.09 -0.02 0.07 0.07 0.17 -0.07 14 1 -0.05 0.36 -0.05 0.08 -0.05 0.03 0.06 0.51 0.04 15 1 -0.01 -0.06 -0.24 0.11 0.22 0.13 0.10 0.13 -0.14 16 8 0.04 0.06 -0.07 -0.06 0.12 -0.06 -0.05 0.00 0.04 17 8 0.10 0.08 -0.03 -0.01 -0.01 0.00 -0.09 -0.07 0.02 18 1 0.06 0.04 0.01 -0.04 -0.10 0.02 -0.06 -0.04 -0.01 19 8 -0.11 0.05 -0.02 0.00 -0.07 0.02 0.02 -0.13 -0.10 20 8 0.05 0.00 -0.02 -0.06 -0.05 -0.01 -0.21 -0.14 -0.01 16 17 18 A A A Frequencies -- 586.2583 831.8948 854.9893 Red. masses -- 3.5632 2.5960 2.4696 Frc consts -- 0.7215 1.0585 1.0637 IR Inten -- 3.5585 6.1794 3.6173 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.04 0.00 -0.06 0.12 -0.12 -0.07 0.05 0.00 2 6 -0.07 0.09 -0.02 -0.03 0.06 0.00 -0.02 0.03 -0.02 3 1 0.03 0.13 -0.03 0.07 -0.08 0.00 -0.08 0.06 -0.01 4 1 -0.11 0.39 -0.10 -0.08 0.11 -0.11 0.00 -0.03 0.03 5 6 -0.18 -0.06 0.07 0.05 0.05 0.07 0.01 -0.01 0.00 6 1 -0.38 -0.11 0.08 -0.12 -0.14 0.08 -0.04 0.01 0.01 7 6 -0.16 -0.02 0.08 0.12 0.20 0.02 0.02 -0.08 0.05 8 1 -0.40 -0.21 0.12 -0.18 -0.37 0.12 0.01 0.00 0.03 9 1 -0.22 0.05 -0.21 0.21 0.26 -0.62 -0.01 -0.07 0.08 10 6 0.10 0.05 -0.06 0.05 0.02 0.04 0.17 0.03 -0.11 11 1 0.22 0.06 -0.05 0.04 -0.11 0.04 -0.04 -0.26 -0.12 12 6 0.02 0.06 0.02 0.00 -0.10 -0.04 0.08 0.09 -0.03 13 1 -0.01 0.14 0.05 0.01 -0.11 -0.01 -0.07 0.61 0.36 14 1 0.01 -0.02 0.02 0.02 -0.17 -0.04 -0.16 -0.41 -0.06 15 1 -0.03 0.04 0.06 0.00 -0.08 0.00 -0.17 -0.07 0.17 16 8 0.08 -0.10 -0.04 0.00 -0.15 -0.08 0.00 0.00 0.01 17 8 0.11 0.10 -0.02 -0.07 0.00 0.05 0.01 0.00 -0.01 18 1 0.08 0.08 0.02 -0.07 -0.01 0.04 0.01 0.00 0.00 19 8 0.17 -0.09 -0.02 -0.07 0.01 0.01 -0.19 -0.02 0.08 20 8 -0.10 -0.04 0.01 0.01 0.00 0.00 0.02 -0.02 -0.03 19 20 21 A A A Frequencies -- 899.6473 905.7961 967.5192 Red. masses -- 1.5325 2.5708 1.6433 Frc consts -- 0.7308 1.2427 0.9063 IR Inten -- 1.0387 1.9326 7.2875 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.19 0.25 0.36 -0.34 0.18 0.33 -0.27 0.07 2 6 0.08 -0.10 -0.04 0.00 -0.13 0.02 -0.09 -0.06 0.02 3 1 -0.25 0.26 -0.02 0.12 0.08 0.00 0.20 0.03 0.00 4 1 0.24 -0.28 0.33 -0.02 0.22 -0.02 -0.19 0.43 -0.18 5 6 0.00 0.04 -0.09 -0.11 -0.04 -0.04 -0.07 -0.04 0.01 6 1 -0.23 0.22 -0.08 0.01 0.09 -0.05 0.00 -0.03 0.01 7 6 -0.02 0.04 0.11 -0.04 0.14 -0.08 0.14 -0.01 -0.01 8 1 -0.17 -0.26 0.16 0.04 0.09 -0.08 0.28 -0.21 0.01 9 1 -0.04 0.10 -0.24 -0.21 0.20 -0.11 0.23 -0.03 -0.12 10 6 -0.03 0.02 -0.02 0.15 0.04 0.09 -0.05 -0.04 -0.02 11 1 0.05 -0.17 -0.02 0.11 0.14 0.09 -0.05 -0.24 -0.02 12 6 -0.02 0.00 -0.03 0.05 -0.13 -0.01 -0.03 0.07 -0.03 13 1 0.04 -0.09 0.06 -0.06 0.09 -0.07 0.04 -0.05 0.10 14 1 0.06 -0.23 -0.02 -0.10 0.09 -0.03 0.07 -0.19 -0.01 15 1 0.02 0.19 0.16 -0.07 -0.49 -0.28 0.03 0.32 0.22 16 8 0.00 0.03 0.01 -0.01 0.11 0.05 -0.01 0.06 0.03 17 8 -0.01 -0.01 0.00 0.03 0.00 -0.02 0.01 0.00 -0.01 18 1 -0.01 0.00 0.00 0.04 0.00 -0.03 0.02 -0.01 -0.02 19 8 0.02 0.00 0.00 -0.07 -0.01 0.02 0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1021.5245 1045.3874 1063.2756 Red. masses -- 4.6941 1.9584 2.0486 Frc consts -- 2.8860 1.2610 1.3646 IR Inten -- 3.0792 6.7637 4.8957 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.28 0.16 0.13 -0.16 0.14 0.02 -0.07 0.13 2 6 -0.02 -0.10 0.00 0.01 -0.06 -0.02 -0.04 0.01 -0.08 3 1 0.08 0.11 -0.01 -0.04 0.13 -0.01 -0.23 0.32 -0.07 4 1 -0.01 0.16 0.03 0.06 0.00 0.11 0.03 0.04 0.12 5 6 -0.03 0.09 0.01 -0.01 0.11 0.06 0.01 -0.09 0.09 6 1 -0.16 0.08 0.02 -0.32 0.16 0.08 -0.25 -0.01 0.11 7 6 -0.04 -0.03 -0.03 0.06 0.02 -0.03 0.12 -0.08 0.03 8 1 -0.21 0.18 -0.05 -0.25 0.14 -0.03 -0.08 0.01 0.03 9 1 0.28 -0.18 0.12 0.51 -0.17 -0.02 0.10 -0.08 0.05 10 6 -0.03 -0.09 -0.03 -0.05 -0.08 -0.05 0.06 0.11 -0.10 11 1 -0.11 0.02 -0.04 -0.18 0.11 -0.06 -0.01 0.51 -0.11 12 6 0.06 0.06 0.06 0.06 0.04 0.07 -0.08 -0.07 0.02 13 1 -0.06 0.33 0.04 -0.06 0.27 -0.01 0.02 -0.38 -0.25 14 1 -0.13 0.21 0.03 -0.12 0.30 0.04 0.13 0.23 0.05 15 1 -0.08 -0.22 -0.10 -0.04 -0.24 -0.15 0.14 0.07 -0.15 16 8 0.28 0.05 -0.20 -0.11 -0.08 0.03 0.02 0.04 -0.01 17 8 -0.24 -0.04 0.18 0.08 0.02 -0.06 -0.02 0.00 0.01 18 1 -0.03 0.09 -0.04 -0.05 -0.05 0.08 0.01 0.00 -0.02 19 8 0.02 0.01 0.00 0.01 0.01 0.00 -0.06 -0.01 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1138.7275 1155.1854 1176.4858 Red. masses -- 2.5027 1.9327 2.1786 Frc consts -- 1.9121 1.5195 1.7767 IR Inten -- 25.5704 36.8236 7.7480 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 -0.12 0.28 -0.25 0.10 0.08 -0.06 0.01 2 6 0.06 -0.05 0.14 -0.09 -0.05 -0.03 -0.04 -0.01 0.00 3 1 0.36 -0.48 0.13 0.09 0.25 -0.05 0.06 0.05 -0.01 4 1 -0.04 -0.10 -0.11 -0.10 0.35 -0.02 -0.06 0.13 -0.03 5 6 -0.13 0.21 -0.10 0.17 0.11 0.02 0.06 0.02 0.00 6 1 -0.22 0.18 -0.10 0.54 0.26 -0.01 0.17 0.06 -0.01 7 6 0.00 -0.09 0.03 -0.10 -0.03 0.03 0.01 -0.06 0.09 8 1 0.26 -0.02 0.00 -0.18 0.13 0.02 0.22 -0.22 0.10 9 1 0.17 -0.16 0.09 -0.11 -0.04 0.13 0.06 -0.07 0.06 10 6 0.08 0.09 -0.05 0.07 0.00 0.01 -0.16 0.18 0.03 11 1 0.17 0.27 -0.05 0.20 -0.07 0.02 -0.14 0.51 0.03 12 6 -0.06 -0.03 -0.02 -0.05 0.00 -0.01 0.10 -0.07 -0.08 13 1 0.02 -0.25 -0.09 0.02 -0.16 -0.03 -0.02 0.26 0.09 14 1 0.12 -0.03 0.01 0.11 -0.01 0.02 -0.23 -0.35 -0.13 15 1 0.09 0.15 -0.01 0.07 0.17 0.04 -0.18 -0.35 -0.02 16 8 0.01 -0.06 -0.01 -0.05 -0.06 -0.04 -0.01 -0.01 -0.01 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.05 0.01 0.05 -0.07 -0.04 0.07 -0.01 -0.01 0.01 19 8 -0.04 -0.02 0.03 -0.02 -0.01 0.01 0.06 0.02 0.00 20 8 0.00 0.01 0.00 0.01 0.01 0.00 -0.03 -0.05 -0.02 28 29 30 A A A Frequencies -- 1192.5447 1275.1915 1279.1445 Red. masses -- 2.3392 1.6523 4.5057 Frc consts -- 1.9601 1.5831 4.3436 IR Inten -- 6.3585 14.1702 6.4120 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.03 0.15 -0.04 -0.02 0.10 -0.04 -0.01 0.09 2 6 0.04 -0.01 -0.06 0.02 0.00 -0.04 0.02 0.00 -0.03 3 1 -0.18 0.15 -0.04 -0.07 0.04 -0.02 -0.06 0.02 -0.02 4 1 0.14 -0.12 0.19 0.08 -0.04 0.11 0.07 -0.04 0.09 5 6 -0.06 0.06 0.17 -0.05 0.03 0.10 -0.05 0.03 0.08 6 1 -0.29 0.17 0.18 0.21 0.21 0.07 0.19 0.19 0.05 7 6 0.01 -0.04 -0.17 -0.01 0.00 0.00 0.00 0.01 -0.02 8 1 0.21 0.26 -0.22 0.68 -0.26 0.00 0.46 -0.17 -0.02 9 1 -0.06 -0.05 0.18 -0.23 0.10 -0.05 -0.28 0.13 -0.04 10 6 0.04 0.03 0.17 -0.04 0.04 -0.08 0.00 -0.02 -0.09 11 1 -0.02 0.03 0.17 0.02 -0.32 -0.07 0.30 -0.33 -0.07 12 6 -0.02 0.01 -0.11 0.03 -0.02 0.06 -0.03 -0.01 0.07 13 1 0.07 -0.09 0.18 -0.05 0.07 -0.12 -0.04 -0.08 -0.16 14 1 0.06 -0.45 -0.09 -0.06 0.18 0.04 0.01 0.21 0.07 15 1 -0.06 0.18 0.21 0.03 -0.14 -0.13 0.07 -0.04 -0.13 16 8 0.01 -0.04 -0.04 0.01 -0.03 -0.03 0.01 -0.03 -0.03 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.08 -0.02 0.08 -0.08 -0.02 0.08 -0.07 -0.01 0.07 19 8 0.01 0.00 -0.02 -0.02 -0.09 -0.05 0.06 0.28 0.18 20 8 -0.01 -0.01 0.00 0.02 0.08 0.05 -0.06 -0.26 -0.15 31 32 33 A A A Frequencies -- 1313.1924 1367.4284 1370.9554 Red. masses -- 1.1594 1.2584 1.3118 Frc consts -- 1.1779 1.3864 1.4526 IR Inten -- 4.7940 8.9427 28.4304 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.06 -0.04 0.05 -0.09 -0.08 0.05 0.04 2 6 0.02 0.01 -0.04 0.00 -0.01 0.03 0.03 0.02 0.01 3 1 -0.09 0.04 -0.03 0.03 0.03 0.03 -0.11 -0.09 0.02 4 1 0.06 -0.08 0.05 -0.05 0.11 -0.07 0.00 -0.05 -0.06 5 6 -0.04 -0.02 0.01 0.05 -0.01 0.00 -0.10 -0.06 0.01 6 1 0.27 -0.24 0.00 -0.34 0.27 0.02 0.53 0.56 -0.06 7 6 -0.06 0.04 -0.01 0.05 0.00 -0.02 0.04 0.03 0.03 8 1 0.10 -0.07 -0.01 0.00 0.00 -0.02 -0.18 -0.06 0.06 9 1 0.54 -0.21 0.02 -0.42 0.18 0.00 0.05 0.03 -0.02 10 6 -0.03 -0.01 -0.01 -0.07 -0.08 -0.03 0.02 -0.07 0.00 11 1 0.67 0.15 0.05 0.60 0.31 0.03 -0.19 0.36 -0.02 12 6 0.01 0.01 -0.02 0.03 0.00 -0.02 -0.01 0.01 -0.03 13 1 0.01 0.01 0.02 -0.03 0.17 0.07 0.01 0.03 0.10 14 1 -0.01 -0.06 -0.02 -0.07 0.09 -0.03 0.04 0.02 -0.01 15 1 -0.02 0.02 0.04 -0.01 0.09 0.13 -0.02 0.08 0.08 16 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.04 0.01 -0.04 -0.03 -0.01 0.02 -0.24 -0.05 0.22 19 8 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.00 20 8 0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1392.0983 1402.0315 1415.4878 Red. masses -- 1.2567 1.1686 1.2566 Frc consts -- 1.4349 1.3535 1.4834 IR Inten -- 2.0726 36.7762 11.2153 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.13 -0.17 -0.12 0.06 -0.05 -0.38 0.20 -0.26 2 6 0.03 -0.02 0.05 0.02 -0.02 0.01 0.06 -0.10 0.03 3 1 -0.11 0.10 0.05 -0.04 0.08 0.01 -0.23 0.45 0.03 4 1 -0.10 0.13 -0.21 -0.01 0.10 -0.03 -0.06 0.40 -0.19 5 6 0.02 -0.08 -0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 6 1 -0.14 0.56 -0.03 0.03 0.24 0.01 -0.06 -0.23 0.01 7 6 0.00 0.00 -0.03 -0.04 0.02 0.01 -0.05 0.02 0.01 8 1 -0.18 0.05 -0.02 0.19 -0.07 0.01 0.20 -0.09 0.01 9 1 0.25 -0.13 0.09 0.06 -0.01 -0.04 0.08 -0.03 -0.02 10 6 -0.02 0.09 0.01 0.03 -0.04 0.00 0.03 -0.02 0.00 11 1 0.20 -0.43 0.03 -0.17 0.18 -0.02 -0.16 0.12 -0.02 12 6 0.01 0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 13 1 0.05 -0.18 -0.15 -0.01 0.05 0.07 -0.02 0.06 0.06 14 1 -0.07 -0.14 0.01 0.06 0.04 0.00 0.06 0.05 0.00 15 1 -0.06 -0.19 -0.13 0.03 0.08 0.03 0.04 0.07 0.01 16 8 0.00 0.00 -0.01 -0.05 -0.02 -0.03 0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.01 -0.01 0.05 0.00 0.00 -0.02 18 1 0.02 0.00 -0.02 0.63 0.16 -0.58 -0.23 -0.07 0.21 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.1589 1429.8824 1474.9826 Red. masses -- 1.6637 1.3689 1.0856 Frc consts -- 1.9881 1.6490 1.3916 IR Inten -- 25.0965 8.9316 2.6368 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.05 0.04 -0.08 0.02 0.01 0.01 0.02 -0.12 2 6 0.05 -0.05 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.00 3 1 -0.17 0.11 0.00 -0.01 0.06 -0.01 0.14 0.10 -0.01 4 1 0.02 0.18 -0.04 0.02 0.08 0.03 0.04 -0.05 0.11 5 6 -0.12 0.08 0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 6 1 0.43 -0.27 -0.03 0.10 -0.15 0.00 0.01 -0.03 0.00 7 6 0.13 -0.07 0.00 0.03 0.00 0.01 0.03 0.05 -0.06 8 1 -0.44 0.23 -0.01 -0.02 -0.04 0.02 -0.23 -0.60 0.08 9 1 -0.25 0.09 0.01 -0.22 0.10 0.00 -0.07 -0.03 0.65 10 6 -0.05 0.07 0.01 0.00 -0.08 -0.02 0.00 0.00 0.00 11 1 0.20 -0.24 0.04 0.02 0.23 -0.02 -0.01 -0.02 0.00 12 6 0.01 -0.05 0.00 0.02 0.14 0.04 -0.02 0.00 0.00 13 1 -0.06 0.12 0.00 0.22 -0.47 -0.24 -0.04 0.09 0.07 14 1 -0.07 0.14 -0.01 -0.14 -0.47 0.01 0.17 -0.05 0.03 15 1 0.04 0.05 0.08 -0.25 -0.36 -0.18 0.09 0.00 -0.15 16 8 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 0.06 -0.19 0.07 0.02 -0.06 0.02 0.01 -0.02 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.8318 1499.6020 1506.4176 Red. masses -- 1.0555 1.0425 1.0600 Frc consts -- 1.3878 1.3813 1.4172 IR Inten -- 2.2412 7.4772 7.8548 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.07 0.58 -0.04 0.00 0.06 0.10 -0.01 -0.12 2 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.37 -0.47 0.03 0.00 -0.05 0.00 -0.02 0.10 0.00 4 1 -0.07 0.34 -0.21 0.00 0.06 0.01 -0.02 -0.12 -0.05 5 6 0.04 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 6 1 -0.10 -0.03 -0.01 -0.02 -0.01 0.00 0.04 0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 8 1 -0.01 -0.11 0.01 0.01 -0.02 0.00 0.03 0.20 -0.02 9 1 -0.01 -0.01 0.12 -0.01 0.00 0.02 -0.04 0.04 -0.21 10 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.04 -0.01 0.00 11 1 0.00 0.02 0.00 0.04 -0.07 -0.02 0.08 0.03 0.01 12 6 -0.01 0.00 0.01 -0.01 0.01 -0.04 -0.04 0.02 0.02 13 1 -0.05 0.08 -0.01 0.24 -0.27 0.60 -0.08 0.22 0.22 14 1 0.11 -0.11 0.02 0.32 0.35 0.03 0.55 -0.29 0.10 15 1 0.10 0.02 -0.15 -0.37 -0.34 0.10 0.22 -0.10 -0.54 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.6306 3042.4180 3053.9333 Red. masses -- 1.0492 1.0833 1.0382 Frc consts -- 1.4107 5.9077 5.7047 IR Inten -- 5.6316 11.5806 8.8176 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.13 0.12 -0.01 -0.02 -0.01 -0.22 -0.45 -0.14 2 6 -0.02 -0.02 -0.04 0.00 0.00 0.01 -0.02 0.03 -0.03 3 1 0.50 -0.10 -0.05 0.00 -0.01 -0.12 0.04 0.03 0.65 4 1 0.20 0.37 0.54 0.01 0.00 0.00 0.43 0.03 -0.19 5 6 0.00 -0.03 -0.02 0.00 0.00 -0.08 0.00 0.00 0.00 6 1 -0.02 0.09 -0.03 0.07 0.04 0.95 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.02 8 1 -0.02 0.09 -0.01 -0.02 -0.04 -0.25 -0.02 -0.04 -0.22 9 1 0.06 -0.02 -0.09 0.03 0.06 0.01 0.05 0.13 0.02 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.06 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.06 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 0.03 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 -- 3060.2183 3064.2581 3081.8626 Red. masses -- 1.0628 1.0382 1.0840 Frc consts -- 5.8642 5.7438 6.0659 IR Inten -- 20.8285 13.1822 14.7121 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.14 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.16 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.14 0.01 -0.06 0.01 0.00 0.00 0.02 0.00 -0.01 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.01 0.25 0.00 0.00 0.00 0.00 0.00 0.06 7 6 0.01 0.02 -0.06 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 0.05 0.13 0.77 0.00 0.00 0.03 0.01 0.02 0.11 9 1 -0.17 -0.41 -0.07 0.00 -0.01 0.00 -0.08 -0.19 -0.03 10 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.08 11 1 0.02 0.00 -0.20 0.01 0.00 -0.08 -0.08 0.00 0.95 12 6 0.00 0.00 0.00 0.01 -0.04 -0.03 0.00 -0.01 0.01 13 1 -0.03 -0.01 0.00 0.37 0.15 -0.08 0.07 0.03 -0.01 14 1 0.00 0.00 -0.03 -0.10 -0.01 0.70 0.01 0.00 -0.04 15 1 0.03 -0.02 0.02 -0.39 0.32 -0.25 -0.10 0.08 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3120.2673 3133.1937 3139.6734 Red. masses -- 1.1008 1.1019 1.1023 Frc consts -- 6.3145 6.3731 6.4022 IR Inten -- 3.7780 22.6132 23.0829 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.17 -0.05 0.27 0.58 0.16 0.02 0.03 0.01 2 6 0.01 0.01 0.02 -0.01 -0.05 -0.07 0.00 0.00 0.00 3 1 -0.01 0.00 -0.16 0.04 0.02 0.66 0.00 0.00 0.03 4 1 0.00 0.00 0.01 -0.20 -0.02 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.05 0.01 0.00 0.12 0.00 0.00 0.02 7 6 -0.03 -0.07 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 0.00 8 1 0.03 0.07 0.46 0.00 0.02 0.12 0.01 0.01 0.05 9 1 0.31 0.76 0.11 0.08 0.18 0.03 0.02 0.05 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.01 0.00 0.11 0.00 0.00 0.02 -0.01 0.00 0.16 12 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.04 -0.08 13 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.12 -0.04 0.01 14 1 0.01 0.00 -0.05 0.01 0.00 -0.04 -0.11 0.00 0.65 15 1 -0.04 0.03 -0.02 -0.04 0.03 -0.02 0.50 -0.41 0.30 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3141.4707 3170.5201 3835.2959 Red. masses -- 1.1018 1.1003 1.0684 Frc consts -- 6.4065 6.5168 9.2598 IR Inten -- 15.6290 2.4095 41.8014 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.42 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.02 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.77 0.03 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 -0.01 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.81 0.35 -0.16 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.02 0.00 -0.22 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.24 -0.21 0.16 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 -0.05 0.00 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.72 -0.08 0.69 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 658.028142082.148382542.25137 X 0.99908 -0.04275 0.00160 Y 0.04276 0.99908 -0.00322 Z -0.00146 0.00328 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13163 0.04160 0.03407 Rotational constants (GHZ): 2.74265 0.86677 0.70990 Zero-point vibrational energy 435708.1 (Joules/Mol) 104.13674 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.74 136.99 152.34 182.93 278.21 (Kelvin) 302.76 328.66 365.57 394.59 432.05 459.53 591.22 620.04 713.94 776.07 843.49 1196.91 1230.14 1294.39 1303.24 1392.04 1469.74 1504.08 1529.81 1638.37 1662.05 1692.70 1715.80 1834.71 1840.40 1889.39 1967.42 1972.50 2002.92 2017.21 2036.57 2049.04 2057.28 2122.17 2149.29 2157.59 2167.40 2173.46 4377.36 4393.92 4402.97 4408.78 4434.11 4489.36 4507.96 4517.28 4519.87 4561.67 5518.13 Zero-point correction= 0.165952 (Hartree/Particle) Thermal correction to Energy= 0.176952 Thermal correction to Enthalpy= 0.177896 Thermal correction to Gibbs Free Energy= 0.127981 Sum of electronic and zero-point Energies= -497.699737 Sum of electronic and thermal Energies= -497.688737 Sum of electronic and thermal Enthalpies= -497.687793 Sum of electronic and thermal Free Energies= -497.737708 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.039 38.426 105.055 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.634 Vibrational 109.262 32.465 33.430 Vibration 1 0.593 1.985 6.503 Vibration 2 0.603 1.953 3.550 Vibration 3 0.605 1.945 3.343 Vibration 4 0.611 1.926 2.989 Vibration 5 0.635 1.849 2.195 Vibration 6 0.643 1.825 2.040 Vibration 7 0.651 1.798 1.891 Vibration 8 0.665 1.756 1.702 Vibration 9 0.677 1.721 1.569 Vibration 10 0.693 1.673 1.415 Vibration 11 0.705 1.636 1.313 Vibration 12 0.775 1.447 0.923 Vibration 13 0.792 1.403 0.856 Vibration 14 0.852 1.258 0.668 Vibration 15 0.894 1.163 0.567 Vibration 16 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.135809D-58 -58.867073 -135.546444 Total V=0 0.292142D+18 17.465593 40.216015 Vib (Bot) 0.164737D-72 -72.783209 -167.589533 Vib (Bot) 1 0.969519D+01 0.986556 2.271630 Vib (Bot) 2 0.215740D+01 0.333931 0.768905 Vib (Bot) 3 0.193597D+01 0.286900 0.660611 Vib (Bot) 4 0.160458D+01 0.205361 0.472861 Vib (Bot) 5 0.103375D+01 0.014416 0.033194 Vib (Bot) 6 0.943704D+00 -0.025164 -0.057943 Vib (Bot) 7 0.862825D+00 -0.064077 -0.147543 Vib (Bot) 8 0.766650D+00 -0.115403 -0.265724 Vib (Bot) 9 0.703144D+00 -0.152955 -0.352193 Vib (Bot) 10 0.633206D+00 -0.198455 -0.456959 Vib (Bot) 11 0.588786D+00 -0.230042 -0.529692 Vib (Bot) 12 0.430261D+00 -0.366268 -0.843364 Vib (Bot) 13 0.404011D+00 -0.393607 -0.906313 Vib (Bot) 14 0.332324D+00 -0.478439 -1.101646 Vib (Bot) 15 0.293892D+00 -0.531813 -1.224545 Vib (Bot) 16 0.258292D+00 -0.587889 -1.353663 Vib (V=0) 0.354370D+04 3.549457 8.172926 Vib (V=0) 1 0.102081D+02 1.008944 2.323179 Vib (V=0) 2 0.271458D+01 0.433703 0.998639 Vib (V=0) 3 0.249950D+01 0.397853 0.916090 Vib (V=0) 4 0.218068D+01 0.338591 0.779635 Vib (V=0) 5 0.164832D+01 0.217042 0.499757 Vib (V=0) 6 0.156798D+01 0.195340 0.449787 Vib (V=0) 7 0.149723D+01 0.175288 0.403617 Vib (V=0) 8 0.141529D+01 0.150845 0.347333 Vib (V=0) 9 0.136279D+01 0.134430 0.309536 Vib (V=0) 10 0.130681D+01 0.116214 0.267593 Vib (V=0) 11 0.127244D+01 0.104639 0.240939 Vib (V=0) 12 0.115964D+01 0.064323 0.148109 Vib (V=0) 13 0.114283D+01 0.057980 0.133504 Vib (V=0) 14 0.110037D+01 0.041537 0.095643 Vib (V=0) 15 0.107998D+01 0.033414 0.076939 Vib (V=0) 16 0.106277D+01 0.026441 0.060883 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.668088D+06 5.824834 13.412175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000089 0.000001140 -0.000001104 2 6 0.000005252 0.000000137 0.000005005 3 1 0.000000385 0.000000322 0.000001606 4 1 -0.000002741 0.000000672 -0.000000043 5 6 -0.000000657 -0.000010377 -0.000001937 6 1 -0.000000501 0.000002514 0.000000089 7 6 0.000004482 -0.000004339 -0.000000741 8 1 0.000000846 -0.000000949 0.000001227 9 1 0.000000762 0.000001460 0.000000537 10 6 -0.000024995 -0.000005575 0.000001841 11 1 0.000002952 0.000000541 -0.000001597 12 6 0.000001005 0.000002695 -0.000002775 13 1 -0.000003485 -0.000001282 -0.000000177 14 1 0.000001374 0.000000012 0.000000060 15 1 -0.000001251 -0.000001822 -0.000001785 16 8 -0.000002334 0.000005761 -0.000003472 17 8 0.000007520 0.000001482 -0.000001048 18 1 -0.000004729 0.000001360 0.000004648 19 8 0.000013818 0.000005769 0.000000041 20 8 0.000002387 0.000000480 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024995 RMS 0.000004703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017636 RMS 0.000002483 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 --- 0.00056 0.00200 0.00245 0.00358 0.00631 Eigenvalues --- 0.00751 0.00989 0.03363 0.03802 0.04038 Eigenvalues --- 0.04159 0.04379 0.04471 0.04528 0.04605 Eigenvalues --- 0.05274 0.05529 0.06819 0.07161 0.07522 Eigenvalues --- 0.11064 0.12327 0.12624 0.13199 0.13582 Eigenvalues --- 0.14135 0.14666 0.17915 0.18160 0.18775 Eigenvalues --- 0.19117 0.19981 0.22771 0.24355 0.27057 Eigenvalues --- 0.28952 0.29979 0.30560 0.32209 0.33476 Eigenvalues --- 0.33564 0.33976 0.34015 0.34143 0.34263 Eigenvalues --- 0.34423 0.34782 0.34891 0.35033 0.35560 Eigenvalues --- 0.36826 0.43431 0.52738 0.53934 Angle between quadratic step and forces= 80.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036953 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R2 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 R3 2.05742 0.00000 0.00000 0.00001 0.00001 2.05743 R4 2.86868 0.00000 0.00000 0.00000 0.00000 2.86869 R5 2.06784 0.00000 0.00000 0.00000 0.00000 2.06784 R6 2.87564 0.00000 0.00000 0.00000 0.00000 2.87564 R7 2.69674 -0.00001 0.00000 -0.00003 -0.00003 2.69672 R8 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 R9 2.06008 0.00000 0.00000 0.00000 0.00000 2.06009 R10 2.87781 -0.00001 0.00000 -0.00003 -0.00003 2.87778 R11 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R12 2.85491 0.00000 0.00000 -0.00001 -0.00001 2.85490 R13 2.76937 0.00002 0.00000 0.00009 0.00009 2.76947 R14 2.05388 0.00000 0.00000 0.00001 0.00001 2.05389 R15 2.06032 0.00000 0.00000 0.00001 0.00001 2.06033 R16 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R17 2.68967 0.00000 0.00000 -0.00002 -0.00002 2.68966 R18 1.81836 0.00001 0.00000 0.00001 0.00001 1.81837 R19 2.45387 0.00000 0.00000 -0.00001 -0.00001 2.45386 A1 1.89410 0.00000 0.00000 0.00002 0.00002 1.89411 A2 1.88149 0.00000 0.00000 -0.00002 -0.00002 1.88147 A3 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A4 1.90326 0.00000 0.00000 0.00000 0.00000 1.90325 A5 1.92842 0.00000 0.00000 0.00002 0.00002 1.92844 A6 1.93191 0.00000 0.00000 -0.00001 -0.00001 1.93190 A7 1.91826 0.00000 0.00000 -0.00001 -0.00001 1.91825 A8 1.95487 0.00000 0.00000 -0.00001 -0.00001 1.95486 A9 1.94856 0.00000 0.00000 0.00001 0.00001 1.94857 A10 1.91138 0.00000 0.00000 -0.00001 -0.00001 1.91137 A11 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A12 1.84819 0.00000 0.00000 0.00001 0.00001 1.84820 A13 1.91460 0.00000 0.00000 0.00001 0.00001 1.91461 A14 1.86303 0.00000 0.00000 -0.00002 -0.00002 1.86301 A15 2.00253 0.00000 0.00000 -0.00004 -0.00004 2.00249 A16 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A17 1.92297 0.00000 0.00000 0.00001 0.00001 1.92298 A18 1.87644 0.00000 0.00000 0.00003 0.00003 1.87647 A19 1.91982 0.00000 0.00000 0.00003 0.00003 1.91985 A20 2.01990 0.00000 0.00000 -0.00002 -0.00002 2.01988 A21 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A22 1.94207 0.00000 0.00000 0.00003 0.00003 1.94210 A23 1.84049 0.00000 0.00000 -0.00005 -0.00005 1.84044 A24 1.83220 0.00000 0.00000 -0.00002 -0.00002 1.83219 A25 1.90880 0.00000 0.00000 -0.00001 -0.00001 1.90879 A26 1.92697 0.00000 0.00000 -0.00004 -0.00004 1.92693 A27 1.93095 0.00000 0.00000 0.00004 0.00004 1.93099 A28 1.89201 0.00000 0.00000 0.00002 0.00002 1.89202 A29 1.90630 0.00000 0.00000 -0.00001 -0.00001 1.90630 A30 1.89826 0.00000 0.00000 -0.00001 -0.00001 1.89826 A31 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A32 1.77482 0.00000 0.00000 0.00001 0.00001 1.77482 A33 1.96141 0.00001 0.00000 0.00001 0.00001 1.96142 D1 -1.02946 0.00000 0.00000 0.00020 0.00020 -1.02927 D2 1.09940 0.00000 0.00000 0.00017 0.00017 1.09957 D3 -3.11444 0.00000 0.00000 0.00018 0.00018 -3.11426 D4 -3.12271 0.00000 0.00000 0.00017 0.00017 -3.12255 D5 -0.99385 0.00000 0.00000 0.00014 0.00014 -0.99372 D6 1.07549 0.00000 0.00000 0.00015 0.00015 1.07564 D7 1.05034 0.00000 0.00000 0.00016 0.00016 1.05051 D8 -3.10398 0.00000 0.00000 0.00013 0.00013 -3.10385 D9 -1.03464 0.00000 0.00000 0.00015 0.00015 -1.03449 D10 1.11665 0.00000 0.00000 -0.00017 -0.00017 1.11648 D11 -0.91457 0.00000 0.00000 -0.00017 -0.00017 -0.91475 D12 -2.99125 0.00000 0.00000 -0.00018 -0.00018 -2.99143 D13 -3.03374 0.00000 0.00000 -0.00020 -0.00020 -3.03394 D14 1.21822 0.00000 0.00000 -0.00020 -0.00020 1.21802 D15 -0.85845 0.00000 0.00000 -0.00021 -0.00021 -0.85867 D16 -1.01123 0.00000 0.00000 -0.00019 -0.00019 -1.01142 D17 -3.04245 0.00000 0.00000 -0.00019 -0.00019 -3.04264 D18 1.16406 0.00000 0.00000 -0.00020 -0.00020 1.16386 D19 1.23891 0.00000 0.00000 0.00001 0.00001 1.23892 D20 -0.86859 0.00000 0.00000 0.00001 0.00001 -0.86858 D21 -2.91236 0.00000 0.00000 0.00001 0.00001 -2.91235 D22 0.73743 0.00000 0.00000 -0.00035 -0.00035 0.73708 D23 -1.48185 0.00000 0.00000 -0.00040 -0.00040 -1.48225 D24 2.74502 0.00000 0.00000 -0.00038 -0.00038 2.74464 D25 2.90830 0.00000 0.00000 -0.00036 -0.00036 2.90794 D26 0.68902 0.00000 0.00000 -0.00041 -0.00041 0.68861 D27 -1.36730 0.00000 0.00000 -0.00039 -0.00039 -1.36769 D28 -1.33172 0.00000 0.00000 -0.00033 -0.00033 -1.33205 D29 2.73219 0.00000 0.00000 -0.00038 -0.00038 2.73181 D30 0.67587 0.00000 0.00000 -0.00036 -0.00036 0.67551 D31 1.08574 0.00000 0.00000 -0.00041 -0.00041 1.08533 D32 -0.99466 0.00000 0.00000 -0.00040 -0.00040 -0.99506 D33 -3.09694 0.00000 0.00000 -0.00039 -0.00039 -3.09733 D34 -1.12235 0.00000 0.00000 -0.00046 -0.00046 -1.12281 D35 3.08043 0.00000 0.00000 -0.00045 -0.00045 3.07998 D36 0.97816 0.00000 0.00000 -0.00044 -0.00044 0.97771 D37 -3.10480 0.00000 0.00000 -0.00041 -0.00041 -3.10521 D38 1.09799 0.00000 0.00000 -0.00040 -0.00040 1.09759 D39 -1.00429 0.00000 0.00000 -0.00039 -0.00039 -1.00469 D40 -1.17955 0.00000 0.00000 0.00007 0.00007 -1.17948 D41 0.87895 0.00000 0.00000 0.00010 0.00010 0.87904 D42 2.93179 0.00000 0.00000 0.00010 0.00010 2.93189 D43 -1.91509 0.00000 0.00000 0.00000 0.00000 -1.91509 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001781 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-3.581995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.518 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0901 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5229 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5108 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4655 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0869 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2985 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5237 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8016 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2144 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0485 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.49 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6901 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9083 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0059 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.6443 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5138 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7119 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.8935 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6986 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.7437 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.7365 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.6671 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.178 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5118 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9976 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.732 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.7592 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2725 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.452 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.9775 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3661 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4071 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6354 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4042 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2232 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7624 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3589 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6895 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3805 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.9838 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.991 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4444 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.9184 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.9436 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.621 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.1803 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.845 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.2804 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.9794 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -52.4012 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -171.386 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -173.8204 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 69.799 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -49.1858 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -57.9392 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -174.3198 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 66.6955 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.9842 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.7668 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.8657 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 42.2517 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -84.9035 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 157.2779 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 166.6334 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 39.4782 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -78.3403 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -76.3019 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 156.5429 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 38.7244 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.2082 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.9898 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.4415 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -64.3061 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.4959 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.0442 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.892 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 62.91 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.5417 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -67.5832 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 50.3598 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 167.9793 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 0 hours 5 minutes 54.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 01:00:42 2017.