Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105292/Gau-12341.inp" -scrdir="/scratch/8105292/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12353. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p24.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 1.23824 2.34191 -0.32403 6 1.80459 1.40778 -0.28556 1 2.03731 1.09602 -1.30801 1 2.74177 1.58557 0.25232 6 0.98553 0.34769 0.43266 1 0.77487 0.64421 1.46423 6 -0.32083 -0.05809 -0.28359 1 -0.04683 -0.50264 -1.24982 6 -1.19044 -1.029 0.51939 1 -1.5172 -0.53106 1.44075 1 -0.55877 -1.87098 0.82681 6 -2.39952 -1.54941 -0.26654 1 -2.08373 -2.09185 -1.16642 1 -3.05597 -0.73239 -0.58667 1 -2.99302 -2.23738 0.34615 8 1.79614 -0.87125 0.64439 8 2.18881 -1.4257 -0.49213 8 -1.03086 1.10941 -0.71655 8 -1.38691 1.89079 0.47176 1 -2.35015 1.95869 0.34678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 estimate D2E/DX2 ! ! R2 R(2,3) 1.094 estimate D2E/DX2 ! ! R3 R(2,4) 1.0951 estimate D2E/DX2 ! ! R4 R(2,5) 1.52 estimate D2E/DX2 ! ! R5 R(5,6) 1.0938 estimate D2E/DX2 ! ! R6 R(5,7) 1.5441 estimate D2E/DX2 ! ! R7 R(5,16) 1.4791 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.5309 estimate D2E/DX2 ! ! R10 R(7,18) 1.4334 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0966 estimate D2E/DX2 ! ! R13 R(9,12) 1.5331 estimate D2E/DX2 ! ! R14 R(12,13) 1.0972 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3241 estimate D2E/DX2 ! ! R18 R(18,19) 1.4661 estimate D2E/DX2 ! ! R19 R(19,20) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7154 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7811 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.4779 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8611 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9463 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0162 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.1208 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.8334 estimate D2E/DX2 ! ! A9 A(2,5,16) 110.3085 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.2285 estimate D2E/DX2 ! ! A11 A(6,5,16) 101.1835 estimate D2E/DX2 ! ! A12 A(7,5,16) 108.2696 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.6607 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.825 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.1903 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.2702 estimate D2E/DX2 ! ! A17 A(8,7,18) 100.808 estimate D2E/DX2 ! ! A18 A(9,7,18) 113.1797 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.7736 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.8661 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.2271 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5367 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.4694 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.7171 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1801 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.66 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.708 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.5427 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7019 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8752 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.6276 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.0336 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.9841 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.5907 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.3673 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.9772 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.4215 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.6205 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 67.0351 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.9008 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.1412 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.4856 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 62.8031 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -174.6464 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -46.2692 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -170.7786 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -48.2281 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 80.1491 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -60.943 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 61.6075 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -170.0153 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -61.965 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -179.6637 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 64.4596 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 63.4706 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -51.7068 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -173.3124 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -175.4239 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 69.3988 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -52.2068 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -63.3632 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -178.5405 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 59.8539 estimate D2E/DX2 ! ! D31 D(5,7,18,19) -62.1133 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -175.6466 estimate D2E/DX2 ! ! D33 D(9,7,18,19) 66.6161 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.4469 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.6651 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.8774 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.2761 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.6119 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.6004 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.1138 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.7741 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.5619 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -124.6109 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 1.238244 2.341908 -0.324033 2 6 0 1.804589 1.407783 -0.285561 3 1 0 2.037308 1.096022 -1.308008 4 1 0 2.741774 1.585571 0.252321 5 6 0 0.985529 0.347691 0.432661 6 1 0 0.774869 0.644206 1.464230 7 6 0 -0.320830 -0.058092 -0.283587 8 1 0 -0.046826 -0.502642 -1.249819 9 6 0 -1.190441 -1.028999 0.519393 10 1 0 -1.517195 -0.531057 1.440753 11 1 0 -0.558766 -1.870980 0.826810 12 6 0 -2.399517 -1.549411 -0.266539 13 1 0 -2.083728 -2.091846 -1.166417 14 1 0 -3.055970 -0.732389 -0.586668 15 1 0 -2.993019 -2.237382 0.346151 16 8 0 1.796136 -0.871249 0.644388 17 8 0 2.188811 -1.425697 -0.492134 18 8 0 -1.030856 1.109412 -0.716552 19 8 0 -1.386905 1.890793 0.471759 20 1 0 -2.350151 1.958685 0.346777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093077 0.000000 3 H 1.777341 1.093961 0.000000 4 H 1.778997 1.095099 1.780606 0.000000 5 C 2.147872 1.520032 2.167064 2.156216 0.000000 6 H 2.508943 2.169134 3.079479 2.494716 1.093816 7 C 2.862228 2.581898 2.818197 3.516869 1.544100 8 H 3.255756 2.829709 2.627304 3.793857 2.149317 9 C 4.239445 3.944117 4.274748 4.729653 2.576362 10 H 4.354405 4.215864 4.778866 4.902173 2.837618 11 H 4.722511 4.192028 4.483319 4.813663 2.731795 12 C 5.327192 5.140026 5.269572 6.044022 3.942894 13 H 5.603863 5.304934 5.212052 6.230705 4.234233 14 H 5.287774 5.319402 5.459386 6.300054 4.305731 15 H 6.270776 6.058327 6.257157 6.892868 4.745412 16 O 3.401979 2.461476 2.782116 2.661562 1.479097 17 O 3.889304 2.866864 2.654745 3.150828 2.334103 18 O 2.611883 2.883492 3.124681 3.924051 2.442687 19 O 2.779963 3.315489 3.940110 4.145757 2.830395 20 H 3.670616 4.238539 4.767840 5.106450 3.705326 6 7 8 9 10 6 H 0.000000 7 C 2.179138 0.000000 8 H 3.058840 1.098320 0.000000 9 C 2.748595 1.530902 2.171409 0.000000 10 H 2.575918 2.151356 3.066263 1.097096 0.000000 11 H 2.917370 2.139196 2.539059 1.096563 1.758097 12 C 4.228977 2.558371 2.756396 1.533096 2.174944 13 H 4.751617 2.832552 2.584859 2.183932 3.091012 14 H 4.558127 2.833289 3.089903 2.188960 2.553194 15 H 4.873462 3.505206 3.773128 2.177037 2.507540 16 O 2.002931 2.450287 2.668408 2.993351 3.424630 17 O 3.179794 2.865682 2.534599 3.549634 4.274449 18 O 2.869298 1.433409 1.962500 2.475041 2.753476 19 O 2.685562 2.346320 3.238545 2.926782 2.611758 20 H 3.569637 2.929657 3.729954 3.209514 2.844190 11 12 13 14 15 11 H 0.000000 12 C 2.164990 0.000000 13 H 2.519374 1.097150 0.000000 14 H 3.087124 1.095873 1.769036 0.000000 15 H 2.508161 1.095873 1.770834 1.771756 0.000000 16 O 2.564820 4.346630 4.452215 5.007765 4.989115 17 O 3.080109 4.595536 4.376414 5.291251 5.311583 18 O 3.389332 3.024084 3.399849 2.740472 4.022493 19 O 3.868179 3.661348 4.362407 3.284377 4.431389 20 H 4.255094 3.561647 4.332152 2.934515 4.245027 16 17 18 19 20 16 O 0.000000 17 O 1.324118 0.000000 18 O 3.710399 4.104071 0.000000 19 O 4.217870 4.971312 1.466087 0.000000 20 H 5.028797 5.723634 1.895382 0.973690 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 1.238244 2.341908 -0.324033 2 6 0 1.804589 1.407783 -0.285561 3 1 0 2.037308 1.096022 -1.308008 4 1 0 2.741774 1.585571 0.252321 5 6 0 0.985529 0.347691 0.432661 6 1 0 0.774869 0.644206 1.464230 7 6 0 -0.320830 -0.058092 -0.283587 8 1 0 -0.046826 -0.502642 -1.249819 9 6 0 -1.190441 -1.028999 0.519393 10 1 0 -1.517195 -0.531057 1.440753 11 1 0 -0.558766 -1.870980 0.826810 12 6 0 -2.399517 -1.549411 -0.266539 13 1 0 -2.083728 -2.091846 -1.166417 14 1 0 -3.055970 -0.732389 -0.586668 15 1 0 -2.993019 -2.237382 0.346151 16 8 0 1.796136 -0.871249 0.644388 17 8 0 2.188811 -1.425697 -0.492134 18 8 0 -1.030856 1.109412 -0.716552 19 8 0 -1.386905 1.890793 0.471759 20 1 0 -2.350151 1.958685 0.346777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9895624 1.2555154 0.8794093 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 503.9595720923 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 = 503.9472936746 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 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) = -497.860790450 A.U. after 19 cycles NFock= 19 Conv=0.67D-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 -- -19.37372 -19.32795 -19.32646 -19.32346 -10.36174 Alpha occ. eigenvalues -- -10.35845 -10.29510 -10.28696 -10.28437 -1.29313 Alpha occ. eigenvalues -- -1.23120 -1.03628 -0.98648 -0.88717 -0.85691 Alpha occ. eigenvalues -- -0.78890 -0.71201 -0.69386 -0.63437 -0.61694 Alpha occ. eigenvalues -- -0.59366 -0.58095 -0.56625 -0.55982 -0.53109 Alpha occ. eigenvalues -- -0.51164 -0.49649 -0.49078 -0.47741 -0.45599 Alpha occ. eigenvalues -- -0.44881 -0.43461 -0.43073 -0.41317 -0.37617 Alpha occ. eigenvalues -- -0.37160 -0.35615 Alpha virt. eigenvalues -- 0.02535 0.03548 0.03882 0.04099 0.05306 Alpha virt. eigenvalues -- 0.05516 0.05981 0.06432 0.06693 0.07808 Alpha virt. eigenvalues -- 0.07828 0.08299 0.10060 0.10673 0.11072 Alpha virt. eigenvalues -- 0.11493 0.11636 0.12608 0.12939 0.13284 Alpha virt. eigenvalues -- 0.13596 0.13953 0.14029 0.14804 0.15353 Alpha virt. eigenvalues -- 0.15486 0.16217 0.16456 0.17055 0.17174 Alpha virt. eigenvalues -- 0.18441 0.18590 0.19583 0.20036 0.20347 Alpha virt. eigenvalues -- 0.21010 0.21640 0.22260 0.22328 0.23123 Alpha virt. eigenvalues -- 0.23876 0.23940 0.24607 0.24800 0.25064 Alpha virt. eigenvalues -- 0.25644 0.25896 0.26240 0.27434 0.27927 Alpha virt. eigenvalues -- 0.28493 0.28826 0.29401 0.29634 0.30656 Alpha virt. eigenvalues -- 0.30981 0.31391 0.31656 0.32538 0.33500 Alpha virt. eigenvalues -- 0.34114 0.34215 0.34515 0.34874 0.35304 Alpha virt. eigenvalues -- 0.35603 0.36541 0.36730 0.37579 0.37865 Alpha virt. eigenvalues -- 0.38220 0.38409 0.39082 0.39357 0.39744 Alpha virt. eigenvalues -- 0.39886 0.40663 0.40907 0.41843 0.42521 Alpha virt. eigenvalues -- 0.42910 0.43294 0.43737 0.44371 0.44830 Alpha virt. eigenvalues -- 0.45267 0.45556 0.46084 0.46335 0.46963 Alpha virt. eigenvalues -- 0.47586 0.47685 0.48492 0.49802 0.50364 Alpha virt. eigenvalues -- 0.50694 0.50881 0.51435 0.52618 0.52919 Alpha virt. eigenvalues -- 0.53439 0.53716 0.53799 0.54603 0.55008 Alpha virt. eigenvalues -- 0.55880 0.56117 0.56420 0.57465 0.57695 Alpha virt. eigenvalues -- 0.59176 0.59331 0.59661 0.60028 0.60730 Alpha virt. eigenvalues -- 0.61248 0.61741 0.62774 0.64105 0.65379 Alpha virt. eigenvalues -- 0.65912 0.66834 0.67103 0.68550 0.69589 Alpha virt. eigenvalues -- 0.70373 0.71739 0.71973 0.72787 0.73090 Alpha virt. eigenvalues -- 0.73559 0.74298 0.74867 0.75554 0.76366 Alpha virt. eigenvalues -- 0.76966 0.77316 0.78127 0.78744 0.79005 Alpha virt. eigenvalues -- 0.79815 0.80382 0.81092 0.81954 0.82707 Alpha virt. eigenvalues -- 0.83607 0.83899 0.84220 0.84834 0.85353 Alpha virt. eigenvalues -- 0.85814 0.86285 0.86534 0.87833 0.88109 Alpha virt. eigenvalues -- 0.89089 0.89621 0.90308 0.91259 0.91830 Alpha virt. eigenvalues -- 0.92195 0.92682 0.93242 0.94422 0.94784 Alpha virt. eigenvalues -- 0.94925 0.96237 0.96605 0.97209 0.97407 Alpha virt. eigenvalues -- 0.98450 0.98880 0.99555 1.00241 1.00630 Alpha virt. eigenvalues -- 1.01644 1.02609 1.03233 1.03985 1.04279 Alpha virt. eigenvalues -- 1.04996 1.05128 1.05996 1.06374 1.07292 Alpha virt. eigenvalues -- 1.08042 1.08518 1.08978 1.10193 1.11331 Alpha virt. eigenvalues -- 1.11673 1.12120 1.12816 1.14184 1.14338 Alpha virt. eigenvalues -- 1.15305 1.15410 1.16770 1.17746 1.18363 Alpha virt. eigenvalues -- 1.18893 1.20145 1.20829 1.21345 1.21499 Alpha virt. eigenvalues -- 1.22673 1.23012 1.24371 1.25033 1.25482 Alpha virt. eigenvalues -- 1.26524 1.27209 1.27779 1.28255 1.28695 Alpha virt. eigenvalues -- 1.30113 1.31400 1.32175 1.33046 1.33156 Alpha virt. eigenvalues -- 1.34200 1.34961 1.35532 1.36013 1.36952 Alpha virt. eigenvalues -- 1.37968 1.39028 1.39827 1.41262 1.42401 Alpha virt. eigenvalues -- 1.42548 1.43301 1.44124 1.44723 1.45664 Alpha virt. eigenvalues -- 1.46933 1.47364 1.47847 1.48433 1.49501 Alpha virt. eigenvalues -- 1.50354 1.51034 1.51287 1.52789 1.53841 Alpha virt. eigenvalues -- 1.54623 1.55384 1.56564 1.57354 1.57727 Alpha virt. eigenvalues -- 1.59245 1.59606 1.60103 1.60551 1.61282 Alpha virt. eigenvalues -- 1.62098 1.62508 1.63529 1.64347 1.64665 Alpha virt. eigenvalues -- 1.65533 1.66070 1.67152 1.67670 1.67932 Alpha virt. eigenvalues -- 1.69244 1.69848 1.70869 1.70890 1.72130 Alpha virt. eigenvalues -- 1.72626 1.73017 1.74322 1.75089 1.75618 Alpha virt. eigenvalues -- 1.76688 1.77645 1.78188 1.79392 1.80289 Alpha virt. eigenvalues -- 1.81262 1.81916 1.83428 1.85193 1.85712 Alpha virt. eigenvalues -- 1.86414 1.87744 1.88068 1.88161 1.89070 Alpha virt. eigenvalues -- 1.90197 1.91230 1.91568 1.92998 1.93409 Alpha virt. eigenvalues -- 1.95167 1.97180 1.97784 1.98542 1.98839 Alpha virt. eigenvalues -- 2.00482 2.02041 2.03113 2.04409 2.04751 Alpha virt. eigenvalues -- 2.05563 2.06507 2.08235 2.09036 2.10509 Alpha virt. eigenvalues -- 2.11199 2.11430 2.12589 2.13493 2.14006 Alpha virt. eigenvalues -- 2.15192 2.15644 2.16993 2.17566 2.18584 Alpha virt. eigenvalues -- 2.19171 2.19870 2.21170 2.22365 2.23587 Alpha virt. eigenvalues -- 2.25293 2.26467 2.27115 2.28338 2.29573 Alpha virt. eigenvalues -- 2.29940 2.31220 2.32000 2.33115 2.34578 Alpha virt. eigenvalues -- 2.34626 2.36567 2.37742 2.39690 2.41267 Alpha virt. eigenvalues -- 2.42307 2.43720 2.45659 2.48224 2.50380 Alpha virt. eigenvalues -- 2.50914 2.51976 2.52605 2.54632 2.55803 Alpha virt. eigenvalues -- 2.55865 2.59585 2.61771 2.62071 2.65123 Alpha virt. eigenvalues -- 2.65955 2.68867 2.69603 2.71028 2.72037 Alpha virt. eigenvalues -- 2.73825 2.75099 2.78657 2.79201 2.80972 Alpha virt. eigenvalues -- 2.82019 2.85273 2.87021 2.87693 2.89435 Alpha virt. eigenvalues -- 2.92581 2.94174 2.95833 2.97019 2.98447 Alpha virt. eigenvalues -- 3.01801 3.04475 3.05193 3.07152 3.08840 Alpha virt. eigenvalues -- 3.10439 3.13243 3.16723 3.17146 3.18743 Alpha virt. eigenvalues -- 3.20925 3.22119 3.24164 3.24611 3.25553 Alpha virt. eigenvalues -- 3.29570 3.31911 3.32827 3.33221 3.34615 Alpha virt. eigenvalues -- 3.37179 3.37934 3.38924 3.39880 3.42211 Alpha virt. eigenvalues -- 3.44572 3.44676 3.45874 3.46413 3.48322 Alpha virt. eigenvalues -- 3.49290 3.50603 3.51600 3.52063 3.54430 Alpha virt. eigenvalues -- 3.55373 3.56958 3.58780 3.58954 3.60736 Alpha virt. eigenvalues -- 3.62153 3.62980 3.65048 3.66475 3.68075 Alpha virt. eigenvalues -- 3.69384 3.70192 3.71548 3.73114 3.73219 Alpha virt. eigenvalues -- 3.74177 3.75442 3.75614 3.77930 3.78139 Alpha virt. eigenvalues -- 3.79513 3.80315 3.82226 3.84669 3.87091 Alpha virt. eigenvalues -- 3.87576 3.89649 3.89912 3.91366 3.93212 Alpha virt. eigenvalues -- 3.94714 3.95829 3.95895 3.97082 3.98575 Alpha virt. eigenvalues -- 4.01326 4.02625 4.02788 4.03592 4.04944 Alpha virt. eigenvalues -- 4.06157 4.07946 4.08856 4.09489 4.10314 Alpha virt. eigenvalues -- 4.12289 4.14054 4.15853 4.17002 4.18237 Alpha virt. eigenvalues -- 4.18739 4.22593 4.22926 4.25480 4.26901 Alpha virt. eigenvalues -- 4.28983 4.29942 4.31825 4.33505 4.35576 Alpha virt. eigenvalues -- 4.36918 4.37631 4.38391 4.40185 4.41052 Alpha virt. eigenvalues -- 4.41930 4.43082 4.44353 4.45653 4.47894 Alpha virt. eigenvalues -- 4.51118 4.52239 4.53801 4.55834 4.56375 Alpha virt. eigenvalues -- 4.57644 4.59291 4.60275 4.61675 4.62868 Alpha virt. eigenvalues -- 4.63157 4.63787 4.64469 4.65911 4.67574 Alpha virt. eigenvalues -- 4.67854 4.71469 4.72242 4.75912 4.79961 Alpha virt. eigenvalues -- 4.81043 4.82072 4.83227 4.86436 4.86903 Alpha virt. eigenvalues -- 4.88077 4.89530 4.92046 4.95211 4.97136 Alpha virt. eigenvalues -- 4.97245 4.98198 5.00754 5.02497 5.03423 Alpha virt. eigenvalues -- 5.04464 5.06190 5.07100 5.08599 5.09766 Alpha virt. eigenvalues -- 5.13234 5.14325 5.15984 5.16611 5.18018 Alpha virt. eigenvalues -- 5.18914 5.21101 5.22863 5.23159 5.26094 Alpha virt. eigenvalues -- 5.26193 5.28764 5.31694 5.32679 5.38501 Alpha virt. eigenvalues -- 5.40079 5.41921 5.42675 5.45179 5.45808 Alpha virt. eigenvalues -- 5.50508 5.50947 5.52341 5.53995 5.55980 Alpha virt. eigenvalues -- 5.58270 5.61328 5.64389 5.66054 5.70351 Alpha virt. eigenvalues -- 5.73127 5.74199 5.81395 5.82956 5.86302 Alpha virt. eigenvalues -- 5.90203 5.91406 5.94477 5.94948 5.95953 Alpha virt. eigenvalues -- 5.98181 6.00344 6.01708 6.04960 6.09322 Alpha virt. eigenvalues -- 6.18019 6.20778 6.22204 6.26671 6.28378 Alpha virt. eigenvalues -- 6.30981 6.32055 6.37040 6.37990 6.44304 Alpha virt. eigenvalues -- 6.46436 6.47116 6.50152 6.50543 6.53215 Alpha virt. eigenvalues -- 6.55488 6.56961 6.59748 6.62259 6.64998 Alpha virt. eigenvalues -- 6.67405 6.69676 6.70883 6.72625 6.77422 Alpha virt. eigenvalues -- 6.78671 6.80573 6.82257 6.82682 6.88974 Alpha virt. eigenvalues -- 6.89435 6.92860 6.94942 6.96852 6.99531 Alpha virt. eigenvalues -- 7.01639 7.06450 7.10436 7.11631 7.13768 Alpha virt. eigenvalues -- 7.15944 7.20161 7.21521 7.24805 7.31621 Alpha virt. eigenvalues -- 7.38967 7.44192 7.51674 7.54964 7.69821 Alpha virt. eigenvalues -- 7.79317 7.86002 7.92534 8.11749 8.26344 Alpha virt. eigenvalues -- 8.33881 13.31748 14.88674 15.16189 15.62558 Alpha virt. eigenvalues -- 17.12826 17.31979 17.56377 17.95644 19.03832 Beta occ. eigenvalues -- -19.36498 -19.32794 -19.32344 -19.30950 -10.36207 Beta occ. eigenvalues -- -10.35822 -10.29511 -10.28677 -10.28437 -1.26457 Beta occ. eigenvalues -- -1.23106 -1.03556 -0.95699 -0.88409 -0.84665 Beta occ. eigenvalues -- -0.78754 -0.70903 -0.69001 -0.62757 -0.61095 Beta occ. eigenvalues -- -0.57644 -0.57124 -0.56038 -0.54383 -0.51195 Beta occ. eigenvalues -- -0.50846 -0.49167 -0.48069 -0.46503 -0.45437 Beta occ. eigenvalues -- -0.44817 -0.43229 -0.42773 -0.40638 -0.36363 Beta occ. eigenvalues -- -0.35124 Beta virt. eigenvalues -- -0.03786 0.02544 0.03557 0.03907 0.04121 Beta virt. eigenvalues -- 0.05347 0.05530 0.06013 0.06425 0.06700 Beta virt. eigenvalues -- 0.07826 0.07845 0.08360 0.10167 0.10736 Beta virt. eigenvalues -- 0.11105 0.11497 0.11645 0.12787 0.12978 Beta virt. eigenvalues -- 0.13342 0.13645 0.14002 0.14059 0.14866 Beta virt. eigenvalues -- 0.15421 0.15682 0.16239 0.16531 0.17100 Beta virt. eigenvalues -- 0.17326 0.18461 0.18638 0.19643 0.20227 Beta virt. eigenvalues -- 0.20513 0.21293 0.21697 0.22289 0.22401 Beta virt. eigenvalues -- 0.23343 0.23937 0.24158 0.24711 0.24947 Beta virt. eigenvalues -- 0.25143 0.25742 0.25917 0.26591 0.27503 Beta virt. eigenvalues -- 0.27984 0.28575 0.28857 0.29477 0.29773 Beta virt. eigenvalues -- 0.30766 0.31043 0.31409 0.31730 0.32667 Beta virt. eigenvalues -- 0.33541 0.34141 0.34273 0.34555 0.34887 Beta virt. eigenvalues -- 0.35316 0.35627 0.36601 0.36734 0.37605 Beta virt. eigenvalues -- 0.37883 0.38242 0.38432 0.39108 0.39360 Beta virt. eigenvalues -- 0.39792 0.39937 0.40664 0.40932 0.41864 Beta virt. eigenvalues -- 0.42603 0.42921 0.43310 0.43776 0.44378 Beta virt. eigenvalues -- 0.44841 0.45338 0.45591 0.46141 0.46380 Beta virt. eigenvalues -- 0.46982 0.47599 0.47714 0.48509 0.49809 Beta virt. eigenvalues -- 0.50385 0.50706 0.50899 0.51454 0.52646 Beta virt. eigenvalues -- 0.52962 0.53446 0.53713 0.53819 0.54624 Beta virt. eigenvalues -- 0.55028 0.55944 0.56168 0.56487 0.57500 Beta virt. eigenvalues -- 0.57795 0.59197 0.59346 0.59709 0.60086 Beta virt. eigenvalues -- 0.60809 0.61264 0.61756 0.62810 0.64215 Beta virt. eigenvalues -- 0.65391 0.65927 0.66858 0.67170 0.68611 Beta virt. eigenvalues -- 0.69659 0.70585 0.71755 0.72007 0.72798 Beta virt. eigenvalues -- 0.73147 0.73632 0.74347 0.74940 0.75598 Beta virt. eigenvalues -- 0.76461 0.77106 0.77398 0.78275 0.78830 Beta virt. eigenvalues -- 0.79028 0.79957 0.80537 0.81204 0.82188 Beta virt. eigenvalues -- 0.82776 0.83667 0.83964 0.84282 0.84860 Beta virt. eigenvalues -- 0.85550 0.85927 0.86361 0.86609 0.87886 Beta virt. eigenvalues -- 0.88140 0.89103 0.89804 0.90399 0.91308 Beta virt. eigenvalues -- 0.91846 0.92251 0.92728 0.93386 0.94587 Beta virt. eigenvalues -- 0.94967 0.95027 0.96241 0.96652 0.97293 Beta virt. eigenvalues -- 0.97457 0.98625 0.98894 0.99589 1.00415 Beta virt. eigenvalues -- 1.00746 1.01736 1.02707 1.03269 1.04067 Beta virt. eigenvalues -- 1.04429 1.05053 1.05189 1.06071 1.06396 Beta virt. eigenvalues -- 1.07432 1.08148 1.08547 1.08992 1.10242 Beta virt. eigenvalues -- 1.11341 1.11714 1.12153 1.12834 1.14224 Beta virt. eigenvalues -- 1.14426 1.15356 1.15425 1.16841 1.17789 Beta virt. eigenvalues -- 1.18392 1.18920 1.20196 1.20853 1.21364 Beta virt. eigenvalues -- 1.21545 1.22705 1.23041 1.24416 1.25059 Beta virt. eigenvalues -- 1.25581 1.26562 1.27306 1.27850 1.28336 Beta virt. eigenvalues -- 1.28718 1.30140 1.31476 1.32212 1.33133 Beta virt. eigenvalues -- 1.33282 1.34257 1.35036 1.35593 1.36032 Beta virt. eigenvalues -- 1.37105 1.37990 1.39076 1.39863 1.41415 Beta virt. eigenvalues -- 1.42423 1.42571 1.43465 1.44227 1.44842 Beta virt. eigenvalues -- 1.45807 1.47000 1.47405 1.47936 1.48595 Beta virt. eigenvalues -- 1.49654 1.50437 1.51139 1.51351 1.52855 Beta virt. eigenvalues -- 1.53906 1.54668 1.55517 1.56619 1.57464 Beta virt. eigenvalues -- 1.57815 1.59275 1.59671 1.60126 1.60571 Beta virt. eigenvalues -- 1.61333 1.62137 1.62561 1.63604 1.64423 Beta virt. eigenvalues -- 1.64835 1.65615 1.66103 1.67185 1.67831 Beta virt. eigenvalues -- 1.67983 1.69273 1.69930 1.70902 1.70939 Beta virt. eigenvalues -- 1.72217 1.72729 1.73061 1.74461 1.75127 Beta virt. eigenvalues -- 1.75748 1.76771 1.77693 1.78251 1.79497 Beta virt. eigenvalues -- 1.80342 1.81363 1.81965 1.83550 1.85267 Beta virt. eigenvalues -- 1.85744 1.86475 1.87890 1.88237 1.88275 Beta virt. eigenvalues -- 1.89190 1.90274 1.91325 1.91710 1.93122 Beta virt. eigenvalues -- 1.93568 1.95306 1.97249 1.98202 1.98807 Beta virt. eigenvalues -- 1.98953 2.00602 2.02162 2.03192 2.04502 Beta virt. eigenvalues -- 2.04855 2.05735 2.06757 2.08510 2.09221 Beta virt. eigenvalues -- 2.10790 2.11476 2.11600 2.12983 2.13639 Beta virt. eigenvalues -- 2.14259 2.15815 2.16136 2.17142 2.18038 Beta virt. eigenvalues -- 2.18773 2.19377 2.20055 2.21612 2.22732 Beta virt. eigenvalues -- 2.23872 2.25550 2.26840 2.27289 2.28654 Beta virt. eigenvalues -- 2.29795 2.30168 2.31686 2.32871 2.33345 Beta virt. eigenvalues -- 2.34779 2.35437 2.37000 2.38028 2.39868 Beta virt. eigenvalues -- 2.41401 2.42542 2.43893 2.45776 2.48567 Beta virt. eigenvalues -- 2.50506 2.51115 2.52250 2.52915 2.54821 Beta virt. eigenvalues -- 2.56015 2.56149 2.59869 2.61909 2.62310 Beta virt. eigenvalues -- 2.65503 2.66316 2.69119 2.70014 2.71295 Beta virt. eigenvalues -- 2.72203 2.74194 2.75231 2.78753 2.79308 Beta virt. eigenvalues -- 2.81239 2.82227 2.85439 2.87189 2.87859 Beta virt. eigenvalues -- 2.89587 2.92944 2.94398 2.96181 2.97572 Beta virt. eigenvalues -- 2.98594 3.02081 3.04731 3.05361 3.07365 Beta virt. eigenvalues -- 3.09180 3.10623 3.13668 3.16843 3.17404 Beta virt. eigenvalues -- 3.18895 3.21013 3.22189 3.24495 3.24784 Beta virt. eigenvalues -- 3.25814 3.29604 3.32189 3.32893 3.33325 Beta virt. eigenvalues -- 3.35529 3.37278 3.38021 3.39079 3.40263 Beta virt. eigenvalues -- 3.42267 3.44660 3.44718 3.45950 3.46548 Beta virt. eigenvalues -- 3.48388 3.49393 3.50663 3.51680 3.52144 Beta virt. eigenvalues -- 3.54485 3.55394 3.57002 3.58839 3.59003 Beta virt. eigenvalues -- 3.60784 3.62236 3.63018 3.65096 3.66510 Beta virt. eigenvalues -- 3.68161 3.69437 3.70258 3.71661 3.73154 Beta virt. eigenvalues -- 3.73304 3.74261 3.75508 3.75672 3.78038 Beta virt. eigenvalues -- 3.78206 3.79546 3.80375 3.82263 3.84748 Beta virt. eigenvalues -- 3.87142 3.87626 3.89676 3.90008 3.91411 Beta virt. eigenvalues -- 3.93248 3.94760 3.95866 3.95948 3.97112 Beta virt. eigenvalues -- 3.98625 4.01381 4.02663 4.02928 4.03640 Beta virt. eigenvalues -- 4.05012 4.06244 4.08037 4.08886 4.09548 Beta virt. eigenvalues -- 4.10374 4.12390 4.14097 4.15910 4.17052 Beta virt. eigenvalues -- 4.18278 4.18848 4.22639 4.23034 4.25528 Beta virt. eigenvalues -- 4.27008 4.29135 4.30031 4.31966 4.33874 Beta virt. eigenvalues -- 4.36117 4.37090 4.37665 4.39116 4.40356 Beta virt. eigenvalues -- 4.41439 4.42118 4.43153 4.44458 4.45803 Beta virt. eigenvalues -- 4.48511 4.51210 4.52421 4.54052 4.56043 Beta virt. eigenvalues -- 4.56918 4.57760 4.59590 4.60776 4.61800 Beta virt. eigenvalues -- 4.63006 4.63344 4.64324 4.64939 4.66198 Beta virt. eigenvalues -- 4.67696 4.68123 4.71590 4.72492 4.76265 Beta virt. eigenvalues -- 4.80162 4.81212 4.82443 4.83422 4.86643 Beta virt. eigenvalues -- 4.87408 4.88127 4.89569 4.92527 4.95255 Beta virt. eigenvalues -- 4.97240 4.97342 4.98344 5.00801 5.02580 Beta virt. eigenvalues -- 5.03525 5.04544 5.06217 5.07181 5.08664 Beta virt. eigenvalues -- 5.09801 5.13278 5.14365 5.16034 5.16659 Beta virt. eigenvalues -- 5.18091 5.18948 5.21160 5.22986 5.23215 Beta virt. eigenvalues -- 5.26119 5.26250 5.28827 5.31803 5.32720 Beta virt. eigenvalues -- 5.38524 5.40124 5.41938 5.42730 5.45219 Beta virt. eigenvalues -- 5.45904 5.50574 5.51016 5.52388 5.54031 Beta virt. eigenvalues -- 5.56019 5.58358 5.61388 5.64444 5.66672 Beta virt. eigenvalues -- 5.70504 5.73171 5.74219 5.81663 5.83117 Beta virt. eigenvalues -- 5.86603 5.90337 5.91472 5.94781 5.95402 Beta virt. eigenvalues -- 5.96752 5.98804 6.01224 6.03156 6.05110 Beta virt. eigenvalues -- 6.09592 6.18303 6.20851 6.23106 6.29842 Beta virt. eigenvalues -- 6.30291 6.32394 6.33882 6.37471 6.38521 Beta virt. eigenvalues -- 6.44463 6.47286 6.48608 6.50240 6.52403 Beta virt. eigenvalues -- 6.54302 6.55623 6.57770 6.60300 6.63766 Beta virt. eigenvalues -- 6.66586 6.68322 6.70128 6.71773 6.72916 Beta virt. eigenvalues -- 6.77840 6.82273 6.82579 6.85031 6.85522 Beta virt. eigenvalues -- 6.89154 6.90818 6.95098 6.96227 6.97656 Beta virt. eigenvalues -- 6.99910 7.03298 7.06853 7.10683 7.14769 Beta virt. eigenvalues -- 7.15542 7.16742 7.21324 7.21679 7.27545 Beta virt. eigenvalues -- 7.32229 7.39967 7.46706 7.52163 7.55131 Beta virt. eigenvalues -- 7.69871 7.80380 7.86025 7.93814 8.11760 Beta virt. eigenvalues -- 8.27181 8.34065 13.34627 14.89228 15.16711 Beta virt. eigenvalues -- 15.62824 17.12829 17.31974 17.56406 17.95665 Beta virt. eigenvalues -- 19.03860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.333111 0.355975 -0.013878 -0.004747 -0.017138 0.002072 2 C 0.355975 6.473265 0.412234 0.434263 -0.381374 -0.169711 3 H -0.013878 0.412234 0.411804 -0.004486 -0.040438 -0.005189 4 H -0.004747 0.434263 -0.004486 0.369475 -0.012373 -0.020800 5 C -0.017138 -0.381374 -0.040438 -0.012373 6.393017 0.332291 6 H 0.002072 -0.169711 -0.005189 -0.020800 0.332291 0.617293 7 C -0.006819 0.051697 -0.019775 -0.011180 -0.152520 -0.068356 8 H 0.012606 -0.059034 -0.042583 0.000129 -0.145965 -0.012315 9 C -0.003635 0.007313 0.008931 0.000652 0.008849 0.003477 10 H 0.001150 0.009224 -0.000127 0.000268 -0.029335 -0.041103 11 H 0.000074 0.005516 0.001369 -0.000204 -0.042011 0.009565 12 C -0.000068 -0.011802 -0.000093 -0.000277 0.019999 0.004936 13 H -0.000408 -0.000836 0.000410 0.000052 0.013675 0.001014 14 H 0.000239 -0.000055 -0.000190 -0.000017 0.002738 0.000809 15 H 0.000130 0.000380 -0.000021 -0.000009 -0.003202 -0.001063 16 O 0.001302 0.044529 0.008643 -0.007101 -0.291981 0.016088 17 O -0.000770 0.021457 0.022372 0.003045 -0.098857 -0.000420 18 O 0.007877 -0.024898 -0.001414 0.000304 0.006495 0.024695 19 O 0.005879 0.016379 0.001088 0.001226 -0.020622 -0.010182 20 H 0.000086 -0.002103 -0.000107 -0.000314 0.007133 -0.000457 7 8 9 10 11 12 1 H -0.006819 0.012606 -0.003635 0.001150 0.000074 -0.000068 2 C 0.051697 -0.059034 0.007313 0.009224 0.005516 -0.011802 3 H -0.019775 -0.042583 0.008931 -0.000127 0.001369 -0.000093 4 H -0.011180 0.000129 0.000652 0.000268 -0.000204 -0.000277 5 C -0.152520 -0.145965 0.008849 -0.029335 -0.042011 0.019999 6 H -0.068356 -0.012315 0.003477 -0.041103 0.009565 0.004936 7 C 5.908691 0.074983 -0.174256 -0.046550 -0.020775 0.028135 8 H 0.074983 0.954825 -0.177370 0.042479 -0.009389 -0.016436 9 C -0.174256 -0.177370 6.084689 0.423249 0.386298 -0.037704 10 H -0.046550 0.042479 0.423249 0.582401 -0.062164 -0.048656 11 H -0.020775 -0.009389 0.386298 -0.062164 0.462132 -0.058170 12 C 0.028135 -0.016436 -0.037704 -0.048656 -0.058170 5.984550 13 H -0.006580 -0.021822 0.026858 -0.005309 -0.009231 0.403846 14 H -0.030042 -0.007457 0.007289 -0.014180 0.005630 0.375515 15 H 0.000713 0.004731 -0.028759 0.012982 -0.006774 0.405343 16 O 0.022861 0.000690 0.028308 0.006062 -0.009481 0.003018 17 O 0.001763 -0.021795 0.011224 -0.002184 0.005173 -0.004448 18 O -0.261923 0.026143 0.019728 -0.024527 0.000543 0.002837 19 O -0.131368 -0.007110 -0.018105 0.030059 -0.000206 0.011050 20 H 0.000651 0.000179 0.007023 0.000115 0.002431 -0.004286 13 14 15 16 17 18 1 H -0.000408 0.000239 0.000130 0.001302 -0.000770 0.007877 2 C -0.000836 -0.000055 0.000380 0.044529 0.021457 -0.024898 3 H 0.000410 -0.000190 -0.000021 0.008643 0.022372 -0.001414 4 H 0.000052 -0.000017 -0.000009 -0.007101 0.003045 0.000304 5 C 0.013675 0.002738 -0.003202 -0.291981 -0.098857 0.006495 6 H 0.001014 0.000809 -0.001063 0.016088 -0.000420 0.024695 7 C -0.006580 -0.030042 0.000713 0.022861 0.001763 -0.261923 8 H -0.021822 -0.007457 0.004731 0.000690 -0.021795 0.026143 9 C 0.026858 0.007289 -0.028759 0.028308 0.011224 0.019728 10 H -0.005309 -0.014180 0.012982 0.006062 -0.002184 -0.024527 11 H -0.009231 0.005630 -0.006774 -0.009481 0.005173 0.000543 12 C 0.403846 0.375515 0.405343 0.003018 -0.004448 0.002837 13 H 0.356276 0.009396 -0.006261 -0.000163 -0.000339 -0.003627 14 H 0.009396 0.346722 -0.008356 0.000201 0.000064 0.012973 15 H -0.006261 -0.008356 0.356027 0.000231 0.000035 -0.001056 16 O -0.000163 0.000201 0.000231 8.668856 -0.245197 0.002752 17 O -0.000339 0.000064 0.000035 -0.245197 8.688998 0.006409 18 O -0.003627 0.012973 -0.001056 0.002752 0.006409 8.876250 19 O -0.000836 0.006433 0.002650 0.004629 -0.001018 -0.153927 20 H -0.000954 0.003966 -0.000160 -0.000967 0.000005 0.021167 19 20 1 H 0.005879 0.000086 2 C 0.016379 -0.002103 3 H 0.001088 -0.000107 4 H 0.001226 -0.000314 5 C -0.020622 0.007133 6 H -0.010182 -0.000457 7 C -0.131368 0.000651 8 H -0.007110 0.000179 9 C -0.018105 0.007023 10 H 0.030059 0.000115 11 H -0.000206 0.002431 12 C 0.011050 -0.004286 13 H -0.000836 -0.000954 14 H 0.006433 0.003966 15 H 0.002650 -0.000160 16 O 0.004629 -0.000967 17 O -0.001018 0.000005 18 O -0.153927 0.021167 19 O 8.429404 0.153099 20 H 0.153099 0.661666 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006554 0.002516 -0.001220 -0.005267 0.002885 0.001034 2 C 0.002516 -0.009260 -0.009187 -0.000502 0.018774 -0.001351 3 H -0.001220 -0.009187 -0.001693 0.001360 0.006495 -0.000427 4 H -0.005267 -0.000502 0.001360 0.006228 -0.003499 -0.000842 5 C 0.002885 0.018774 0.006495 -0.003499 -0.043754 -0.006862 6 H 0.001034 -0.001351 -0.000427 -0.000842 -0.006862 0.002296 7 C -0.011460 0.011199 0.009731 0.004618 0.015155 0.002034 8 H 0.003254 0.003223 -0.003398 -0.000845 -0.013808 0.000579 9 C 0.001289 0.001320 -0.000616 -0.000494 -0.003061 -0.000040 10 H 0.000432 0.000326 -0.000287 -0.000094 -0.005254 -0.000093 11 H -0.000020 0.000014 0.000024 -0.000017 0.003123 0.000152 12 C 0.000163 0.000298 -0.000059 -0.000058 0.000645 0.000157 13 H -0.000034 -0.000098 -0.000001 0.000009 -0.000987 -0.000086 14 H 0.000043 0.000053 -0.000008 -0.000017 -0.000441 0.000008 15 H 0.000003 0.000043 0.000012 0.000003 0.000606 0.000046 16 O -0.001575 -0.012491 0.000032 0.003547 -0.002194 0.003856 17 O 0.002963 -0.003269 -0.005902 -0.004304 0.018179 0.001366 18 O -0.002771 0.001959 0.001855 0.000697 0.002949 0.000716 19 O 0.000951 -0.001132 -0.000497 -0.000243 -0.001693 -0.000175 20 H -0.000136 0.000010 0.000025 0.000022 0.000078 -0.000070 7 8 9 10 11 12 1 H -0.011460 0.003254 0.001289 0.000432 -0.000020 0.000163 2 C 0.011199 0.003223 0.001320 0.000326 0.000014 0.000298 3 H 0.009731 -0.003398 -0.000616 -0.000287 0.000024 -0.000059 4 H 0.004618 -0.000845 -0.000494 -0.000094 -0.000017 -0.000058 5 C 0.015155 -0.013808 -0.003061 -0.005254 0.003123 0.000645 6 H 0.002034 0.000579 -0.000040 -0.000093 0.000152 0.000157 7 C 0.029383 -0.030047 -0.005346 -0.009207 0.002881 -0.000087 8 H -0.030047 0.033607 0.006349 0.005934 -0.003327 -0.000649 9 C -0.005346 0.006349 0.001257 0.002554 -0.001517 0.001708 10 H -0.009207 0.005934 0.002554 0.015532 -0.004841 -0.002219 11 H 0.002881 -0.003327 -0.001517 -0.004841 0.002498 0.000663 12 C -0.000087 -0.000649 0.001708 -0.002219 0.000663 -0.001703 13 H 0.000607 0.000856 -0.000302 0.000630 -0.000111 0.000477 14 H 0.001866 0.000229 -0.001181 -0.000707 0.000121 0.000269 15 H -0.000704 -0.000446 0.000529 -0.000918 0.000375 -0.000216 16 O -0.004167 0.010194 -0.000020 0.005303 -0.007082 0.000819 17 O -0.004875 -0.005747 0.001888 -0.001612 0.002829 -0.001784 18 O 0.003206 -0.008235 -0.002746 -0.005471 0.001422 0.000214 19 O -0.000623 0.001473 0.001686 0.001171 -0.000078 -0.000350 20 H 0.000348 -0.000185 -0.000246 -0.000185 -0.000006 0.000036 13 14 15 16 17 18 1 H -0.000034 0.000043 0.000003 -0.001575 0.002963 -0.002771 2 C -0.000098 0.000053 0.000043 -0.012491 -0.003269 0.001959 3 H -0.000001 -0.000008 0.000012 0.000032 -0.005902 0.001855 4 H 0.000009 -0.000017 0.000003 0.003547 -0.004304 0.000697 5 C -0.000987 -0.000441 0.000606 -0.002194 0.018179 0.002949 6 H -0.000086 0.000008 0.000046 0.003856 0.001366 0.000716 7 C 0.000607 0.001866 -0.000704 -0.004167 -0.004875 0.003206 8 H 0.000856 0.000229 -0.000446 0.010194 -0.005747 -0.008235 9 C -0.000302 -0.001181 0.000529 -0.000020 0.001888 -0.002746 10 H 0.000630 -0.000707 -0.000918 0.005303 -0.001612 -0.005471 11 H -0.000111 0.000121 0.000375 -0.007082 0.002829 0.001422 12 C 0.000477 0.000269 -0.000216 0.000819 -0.001784 0.000214 13 H 0.000733 -0.000546 -0.000245 0.000323 -0.000025 -0.000590 14 H -0.000546 -0.000166 0.000502 0.000044 -0.000049 0.000063 15 H -0.000245 0.000502 0.000190 -0.000166 0.000052 0.000360 16 O 0.000323 0.000044 -0.000166 0.450808 -0.157597 -0.002651 17 O -0.000025 -0.000049 0.000052 -0.157597 0.866844 0.001030 18 O -0.000590 0.000063 0.000360 -0.002651 0.001030 0.009439 19 O -0.000023 -0.000061 -0.000003 0.000397 0.000049 -0.001607 20 H -0.000010 -0.000026 0.000021 -0.000013 0.000010 0.000536 19 20 1 H 0.000951 -0.000136 2 C -0.001132 0.000010 3 H -0.000497 0.000025 4 H -0.000243 0.000022 5 C -0.001693 0.000078 6 H -0.000175 -0.000070 7 C -0.000623 0.000348 8 H 0.001473 -0.000185 9 C 0.001686 -0.000246 10 H 0.001171 -0.000185 11 H -0.000078 -0.000006 12 C -0.000350 0.000036 13 H -0.000023 -0.000010 14 H -0.000061 -0.000026 15 H -0.000003 0.000021 16 O 0.000397 -0.000013 17 O 0.000049 0.000010 18 O -0.001607 0.000536 19 O 0.001354 -0.000182 20 H -0.000182 -0.000026 Mulliken charges and spin densities: 1 2 1 H 0.326960 -0.000398 2 C -1.182418 0.002445 3 H 0.261450 -0.003763 4 H 0.252093 0.000304 5 C 0.451618 -0.012665 6 H 0.317357 0.002299 7 C 0.840649 0.014511 8 H 0.404510 -0.000989 9 C -0.584060 0.003010 10 H 0.166146 0.000994 11 H 0.339677 -0.002898 12 C -1.057286 -0.001676 13 H 0.244839 0.000578 14 H 0.288320 -0.000004 15 H 0.272440 0.000045 16 O -0.253278 0.287365 17 O -0.385518 0.710048 18 O -0.536801 0.000375 19 O -0.318524 0.000415 20 H 0.151826 0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.341914 -0.001412 5 C 0.768975 -0.010365 7 C 1.245159 0.013523 9 C -0.078237 0.001107 12 C -0.251687 -0.001056 16 O -0.253278 0.287365 17 O -0.385518 0.710048 18 O -0.536801 0.000375 19 O -0.166698 0.000416 Electronic spatial extent (au): = 1368.2108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3886 Y= 1.0180 Z= 0.7432 Tot= 2.7007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9470 YY= -56.9443 ZZ= -55.0652 XY= 3.5013 XZ= -0.8978 YZ= 0.9120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0385 YY= -1.9588 ZZ= -0.0797 XY= 3.5013 XZ= -0.8978 YZ= 0.9120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.6464 YYY= 5.1533 ZZZ= 0.4818 XYY= -9.5329 XXY= 24.3308 XXZ= 4.7906 XZZ= 2.5452 YZZ= 0.2216 YYZ= 1.4387 XYZ= -1.3696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -924.2077 YYYY= -596.9946 ZZZZ= -160.8226 XXXY= -46.5175 XXXZ= -6.7254 YYYX= -32.0174 YYYZ= -0.8727 ZZZX= -2.6914 ZZZY= 5.8849 XXYY= -244.1061 XXZZ= -189.4436 YYZZ= -127.6172 XXYZ= 2.9183 YYXZ= -3.0287 ZZXY= -6.9992 N-N= 5.039472936746D+02 E-N=-2.174681076275D+03 KE= 4.946823592473D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00043 -1.91108 -0.68192 -0.63747 2 C(13) 0.00309 3.47519 1.24004 1.15920 3 H(1) -0.00002 -0.10776 -0.03845 -0.03595 4 H(1) -0.00027 -1.20162 -0.42877 -0.40082 5 C(13) -0.00968 -10.88740 -3.88489 -3.63165 6 H(1) -0.00037 -1.64061 -0.58541 -0.54725 7 C(13) 0.00311 3.49149 1.24585 1.16464 8 H(1) -0.00009 -0.38660 -0.13795 -0.12895 9 C(13) -0.00041 -0.46193 -0.16483 -0.15408 10 H(1) 0.00004 0.18603 0.06638 0.06205 11 H(1) 0.00005 0.21217 0.07571 0.07077 12 C(13) -0.00004 -0.04384 -0.01564 -0.01462 13 H(1) 0.00000 -0.00224 -0.00080 -0.00075 14 H(1) 0.00004 0.18688 0.06668 0.06233 15 H(1) 0.00004 0.17759 0.06337 0.05924 16 O(17) 0.04040 -24.49313 -8.73976 -8.17003 17 O(17) 0.03827 -23.19956 -8.27818 -7.73854 18 O(17) -0.00002 0.01091 0.00389 0.00364 19 O(17) -0.00044 0.26404 0.09422 0.08807 20 H(1) -0.00003 -0.11949 -0.04264 -0.03986 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002340 0.005320 -0.002980 2 Atom -0.010288 0.011809 -0.001522 3 Atom -0.007570 0.009853 -0.002283 4 Atom -0.003859 0.009107 -0.005248 5 Atom -0.000965 0.008511 -0.007545 6 Atom -0.001294 0.005338 -0.004045 7 Atom 0.009502 -0.008471 -0.001031 8 Atom 0.008173 -0.005475 -0.002698 9 Atom 0.006914 -0.003246 -0.003668 10 Atom 0.003734 -0.002339 -0.001395 11 Atom 0.009505 -0.005005 -0.004500 12 Atom 0.003161 -0.001528 -0.001632 13 Atom 0.002993 -0.001546 -0.001447 14 Atom 0.002093 -0.001047 -0.001046 15 Atom 0.001958 -0.000936 -0.001022 16 Atom 0.868868 -0.020336 -0.848532 17 Atom 1.616021 -0.094320 -1.521702 18 Atom 0.011151 -0.005182 -0.005969 19 Atom -0.001584 0.001906 -0.000322 20 Atom 0.001033 -0.000031 -0.001002 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002492 -0.000242 -0.000873 2 Atom 0.003860 -0.007118 -0.012691 3 Atom -0.001361 0.000004 -0.006650 4 Atom 0.004076 0.000371 0.000858 5 Atom -0.010389 -0.000990 0.000684 6 Atom -0.008167 -0.005455 0.008120 7 Atom -0.000945 0.015683 0.006958 8 Atom -0.007550 0.006944 -0.002328 9 Atom -0.000664 -0.001434 -0.000099 10 Atom -0.001107 -0.002445 0.000409 11 Atom 0.004602 -0.004423 -0.000787 12 Atom 0.000395 0.000194 0.000060 13 Atom 0.000944 0.001160 0.000295 14 Atom -0.000284 0.000323 -0.000014 15 Atom 0.000628 -0.000272 -0.000037 16 Atom 1.093825 0.042464 0.004850 17 Atom 2.105275 0.058848 0.019714 18 Atom -0.001853 0.000253 -0.001205 19 Atom -0.001683 0.000306 0.003906 20 Atom -0.001397 -0.000167 0.000162 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.890 -0.674 -0.630 0.6747 0.2579 0.6916 1 H(1) Bbb -0.0026 -1.378 -0.492 -0.460 -0.6833 -0.1363 0.7173 Bcc 0.0061 3.268 1.166 1.090 -0.2792 0.9565 -0.0843 Baa -0.0147 -1.978 -0.706 -0.660 0.7938 0.1645 0.5855 2 C(13) Bbb -0.0063 -0.849 -0.303 -0.283 -0.5666 0.5500 0.6136 Bcc 0.0211 2.826 1.009 0.943 0.2211 0.8188 -0.5298 Baa -0.0078 -4.142 -1.478 -1.382 0.9761 0.1387 0.1676 3 H(1) Bbb -0.0051 -2.722 -0.971 -0.908 -0.2088 0.3814 0.9005 Bcc 0.0129 6.863 2.449 2.289 -0.0609 0.9139 -0.4012 Baa -0.0053 -2.853 -1.018 -0.952 -0.3556 0.0449 0.9336 4 H(1) Bbb -0.0050 -2.662 -0.950 -0.888 0.8927 -0.2796 0.3535 Bcc 0.0103 5.515 1.968 1.840 0.2769 0.9591 0.0594 Baa -0.0081 -1.085 -0.387 -0.362 0.6271 0.3642 0.6886 5 C(13) Bbb -0.0072 -0.961 -0.343 -0.320 -0.5604 -0.4031 0.7235 Bcc 0.0152 2.046 0.730 0.682 -0.5410 0.8396 0.0487 Baa -0.0089 -4.746 -1.693 -1.583 0.2444 -0.3709 0.8959 6 H(1) Bbb -0.0068 -3.624 -1.293 -1.209 0.8307 0.5567 0.0039 Bcc 0.0157 8.370 2.987 2.792 -0.5002 0.7433 0.4442 Baa -0.0170 -2.279 -0.813 -0.760 -0.4229 -0.6012 0.6780 7 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 -0.4369 0.7908 0.4287 Bcc 0.0212 2.839 1.013 0.947 0.7939 0.1149 0.5971 Baa -0.0090 -4.780 -1.705 -1.594 0.4581 0.8695 -0.1848 8 H(1) Bbb -0.0056 -3.011 -1.075 -1.004 -0.2708 0.3346 0.9026 Bcc 0.0146 7.791 2.780 2.599 0.8466 -0.3634 0.3887 Baa -0.0039 -0.525 -0.187 -0.175 0.1430 0.2830 0.9484 9 C(13) Bbb -0.0032 -0.434 -0.155 -0.145 0.0217 0.9571 -0.2889 Bcc 0.0071 0.959 0.342 0.320 0.9895 -0.0619 -0.1307 Baa -0.0025 -1.354 -0.483 -0.452 0.2164 0.9694 0.1161 10 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 0.3363 -0.1857 0.9233 Bcc 0.0049 2.617 0.934 0.873 0.9165 -0.1608 -0.3662 Baa -0.0066 -3.513 -1.254 -1.172 -0.3578 0.8180 -0.4504 11 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 0.0950 0.5117 0.8539 Bcc 0.0120 6.429 2.294 2.144 0.9290 0.2627 -0.2608 Baa -0.0017 -0.223 -0.079 -0.074 -0.0033 -0.4075 0.9132 12 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 -0.0930 0.9094 0.4055 Bcc 0.0032 0.430 0.153 0.143 0.9957 0.0836 0.0409 Baa -0.0018 -0.959 -0.342 -0.320 0.0267 0.7186 -0.6949 13 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.3038 0.6681 0.6792 Bcc 0.0035 1.852 0.661 0.618 0.9524 0.1930 0.2361 Baa -0.0011 -0.582 -0.208 -0.194 -0.1336 -0.6116 0.7798 14 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 0.0074 0.7862 0.6179 Bcc 0.0022 1.148 0.410 0.383 0.9910 -0.0883 0.1005 Baa -0.0011 -0.575 -0.205 -0.192 -0.2181 0.8353 -0.5047 15 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 -0.0294 0.5113 0.8589 Bcc 0.0021 1.127 0.402 0.376 0.9755 0.2021 -0.0870 Baa -0.8531 61.732 22.027 20.591 -0.1239 0.1571 0.9798 16 O(17) Bbb -0.7525 54.447 19.428 18.162 -0.5444 0.8147 -0.1995 Bcc 1.6056 -116.179 -41.455 -38.753 0.8296 0.5582 0.0155 Baa -1.5344 111.027 39.617 37.035 -0.3353 0.4791 0.8112 17 O(17) Bbb -1.4996 108.509 38.719 36.195 -0.4466 0.6773 -0.5847 Bcc 3.0340 -219.536 -78.336 -73.229 0.8295 0.5583 0.0131 Baa -0.0069 0.499 0.178 0.166 0.0519 0.6128 0.7885 18 O(17) Bbb -0.0045 0.324 0.116 0.108 0.1027 0.7821 -0.6146 Bcc 0.0114 -0.823 -0.293 -0.274 0.9934 -0.1128 0.0223 Baa -0.0040 0.288 0.103 0.096 -0.4888 -0.5753 0.6558 19 O(17) Bbb -0.0011 0.079 0.028 0.026 0.8543 -0.1635 0.4934 Bcc 0.0051 -0.366 -0.131 -0.122 -0.1766 0.8015 0.5714 Baa -0.0010 -0.559 -0.199 -0.186 -0.2815 -0.5158 0.8091 20 H(1) Bbb -0.0010 -0.515 -0.184 -0.172 0.4975 0.6425 0.5828 Bcc 0.0020 1.074 0.383 0.358 0.8205 -0.5666 -0.0757 --------------------------------------------------------------------------------- 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 0.001528958 -0.003382298 0.000268120 2 6 -0.000833830 -0.000793678 0.000604978 3 1 -0.001217516 0.000479645 0.003416393 4 1 -0.003629019 -0.000976971 -0.001723201 5 6 0.002832777 -0.005451199 -0.000559400 6 1 0.000102230 -0.000493599 -0.003135880 7 6 -0.002344207 0.005034375 -0.001357451 8 1 -0.000438432 0.000682381 0.003027936 9 6 0.000441195 0.000387787 -0.000677128 10 1 0.001154122 -0.001291782 -0.003365166 11 1 -0.001976782 0.003067504 -0.001392655 12 6 0.000662942 0.000368128 0.000251582 13 1 -0.000656107 0.002186090 0.003414063 14 1 0.002751883 -0.002411596 0.001343789 15 1 0.002528712 0.002782207 -0.002120993 16 8 0.001443424 -0.001801197 -0.018052868 17 8 -0.007131580 0.009890754 0.017376314 18 8 -0.000056834 0.001944169 0.016158188 19 8 -0.006765057 -0.008593450 -0.014943758 20 1 0.011603119 -0.001627269 0.001467139 ------------------------------------------------------------------- Cartesian Forces: Max 0.018052868 RMS 0.005396719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021171336 RMS 0.003938585 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00328 0.00357 0.00421 0.00501 Eigenvalues --- 0.00645 0.01250 0.03459 0.03634 0.03691 Eigenvalues --- 0.04543 0.04602 0.04799 0.05420 0.05508 Eigenvalues --- 0.05695 0.05841 0.07790 0.07984 0.08425 Eigenvalues --- 0.12268 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17338 0.17679 Eigenvalues --- 0.19752 0.20462 0.21919 0.25000 0.25000 Eigenvalues --- 0.28159 0.29139 0.29340 0.30363 0.33869 Eigenvalues --- 0.33999 0.34005 0.34065 0.34143 0.34143 Eigenvalues --- 0.34230 0.34359 0.34375 0.34460 0.34673 Eigenvalues --- 0.36213 0.40503 0.52630 0.60917 RFO step: Lambda=-3.88689104D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04550746 RMS(Int)= 0.00210422 Iteration 2 RMS(Cart)= 0.00204039 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06562 -0.00369 0.00000 -0.01060 -0.01060 2.05502 R2 2.06729 -0.00359 0.00000 -0.01033 -0.01033 2.05696 R3 2.06944 -0.00411 0.00000 -0.01187 -0.01187 2.05756 R4 2.87244 -0.00671 0.00000 -0.02182 -0.02182 2.85063 R5 2.06701 -0.00311 0.00000 -0.00895 -0.00895 2.05806 R6 2.91793 -0.00734 0.00000 -0.02572 -0.02572 2.89221 R7 2.79509 -0.00988 0.00000 -0.02818 -0.02818 2.76691 R8 2.07552 -0.00305 0.00000 -0.00890 -0.00890 2.06662 R9 2.89299 -0.00735 0.00000 -0.02472 -0.02472 2.86826 R10 2.70875 -0.00992 0.00000 -0.02426 -0.02426 2.68449 R11 2.07321 -0.00376 0.00000 -0.01092 -0.01092 2.06229 R12 2.07220 -0.00388 0.00000 -0.01127 -0.01127 2.06093 R13 2.89713 -0.00664 0.00000 -0.02250 -0.02250 2.87463 R14 2.07331 -0.00407 0.00000 -0.01183 -0.01183 2.06148 R15 2.07090 -0.00384 0.00000 -0.01112 -0.01112 2.05978 R16 2.07090 -0.00430 0.00000 -0.01246 -0.01246 2.05844 R17 2.50222 -0.02117 0.00000 -0.03453 -0.03453 2.46769 R18 2.77050 -0.01755 0.00000 -0.04794 -0.04794 2.72256 R19 1.84001 -0.01178 0.00000 -0.02222 -0.02222 1.81779 A1 1.89744 0.00054 0.00000 0.00241 0.00240 1.89984 A2 1.89859 0.00048 0.00000 0.00372 0.00372 1.90231 A3 1.91075 -0.00042 0.00000 -0.00263 -0.00263 1.90812 A4 1.89999 0.00063 0.00000 0.00395 0.00395 1.90393 A5 1.93638 -0.00085 0.00000 -0.00555 -0.00556 1.93082 A6 1.92014 -0.00034 0.00000 -0.00165 -0.00166 1.91849 A7 1.93942 0.00038 0.00000 0.00354 0.00353 1.94295 A8 2.00422 -0.00118 0.00000 -0.00896 -0.00898 1.99525 A9 1.92525 0.00049 0.00000 0.00063 0.00059 1.92583 A10 1.92385 0.00032 0.00000 0.00140 0.00141 1.92526 A11 1.76598 0.00015 0.00000 0.00809 0.00808 1.77407 A12 1.88966 0.00000 0.00000 -0.00270 -0.00272 1.88694 A13 1.87903 0.00024 0.00000 0.00357 0.00357 1.88260 A14 1.98662 -0.00109 0.00000 -0.00896 -0.00899 1.97763 A15 1.92318 0.00081 0.00000 0.00100 0.00092 1.92411 A16 1.92458 0.00039 0.00000 0.00312 0.00314 1.92772 A17 1.75943 0.00029 0.00000 0.01003 0.01003 1.76946 A18 1.97536 -0.00044 0.00000 -0.00593 -0.00596 1.96940 A19 1.89846 0.00031 0.00000 -0.00221 -0.00223 1.89623 A20 1.88262 0.00033 0.00000 0.00104 0.00106 1.88368 A21 1.97619 -0.00170 0.00000 -0.00915 -0.00916 1.96702 A22 1.85942 -0.00008 0.00000 0.00472 0.00471 1.86413 A23 1.92805 0.00048 0.00000 0.00066 0.00062 1.92867 A24 1.91492 0.00074 0.00000 0.00575 0.00574 1.92067 A25 1.94046 -0.00055 0.00000 -0.00344 -0.00345 1.93701 A26 1.94883 -0.00079 0.00000 -0.00528 -0.00529 1.94354 A27 1.93222 -0.00019 0.00000 -0.00057 -0.00058 1.93164 A28 1.87697 0.00059 0.00000 0.00258 0.00256 1.87954 A29 1.87975 0.00049 0.00000 0.00386 0.00386 1.88362 A30 1.88278 0.00054 0.00000 0.00345 0.00344 1.88622 A31 1.96572 -0.00387 0.00000 -0.01523 -0.01523 1.95049 A32 1.88554 -0.00324 0.00000 -0.01277 -0.01277 1.87277 A33 1.74505 -0.00085 0.00000 -0.00517 -0.00517 1.73988 D1 -1.07496 0.00021 0.00000 0.00438 0.00439 -1.07058 D2 1.12342 0.00002 0.00000 0.00202 0.00202 1.12544 D3 -3.01902 -0.00046 0.00000 -0.00766 -0.00765 -3.02667 D4 3.11404 0.00035 0.00000 0.00657 0.00657 3.12061 D5 -0.97076 0.00015 0.00000 0.00421 0.00420 -0.96656 D6 1.16998 -0.00032 0.00000 -0.00546 -0.00547 1.16452 D7 1.01056 0.00033 0.00000 0.00631 0.00632 1.01688 D8 -3.07424 0.00014 0.00000 0.00395 0.00395 -3.07029 D9 -0.93350 -0.00034 0.00000 -0.00572 -0.00572 -0.93922 D10 1.09612 0.00026 0.00000 -0.00159 -0.00158 1.09455 D11 -3.04815 0.00021 0.00000 -0.00092 -0.00091 -3.04907 D12 -0.80755 -0.00058 0.00000 -0.01550 -0.01549 -0.82304 D13 -2.98065 0.00010 0.00000 -0.00275 -0.00275 -2.98340 D14 -0.84174 0.00006 0.00000 -0.00209 -0.00209 -0.84383 D15 1.39887 -0.00073 0.00000 -0.01666 -0.01666 1.38221 D16 -1.06366 0.00044 0.00000 0.00601 0.00600 -1.05765 D17 1.07525 0.00040 0.00000 0.00668 0.00666 1.08192 D18 -2.96733 -0.00039 0.00000 -0.00790 -0.00791 -2.97524 D19 -1.08149 0.00051 0.00000 -0.00421 -0.00420 -1.08569 D20 -3.13572 -0.00022 0.00000 -0.01274 -0.01275 3.13471 D21 1.12503 -0.00065 0.00000 -0.01703 -0.01703 1.10800 D22 1.10777 0.00007 0.00000 -0.01405 -0.01404 1.09373 D23 -0.90245 -0.00017 0.00000 -0.01900 -0.01898 -0.92143 D24 -3.02487 -0.00024 0.00000 -0.02111 -0.02109 -3.04596 D25 -3.06172 -0.00009 0.00000 -0.01337 -0.01338 -3.07510 D26 1.21124 -0.00033 0.00000 -0.01832 -0.01832 1.19292 D27 -0.91118 -0.00040 0.00000 -0.02044 -0.02043 -0.93161 D28 -1.10590 0.00026 0.00000 -0.00252 -0.00255 -1.10845 D29 -3.11612 0.00002 0.00000 -0.00747 -0.00749 -3.12361 D30 1.04465 -0.00006 0.00000 -0.00959 -0.00960 1.03505 D31 -1.08408 0.00049 0.00000 0.00089 0.00091 -1.08317 D32 -3.06561 -0.00021 0.00000 -0.00836 -0.00838 -3.07399 D33 1.16267 -0.00065 0.00000 -0.01527 -0.01527 1.14740 D34 1.05500 0.00000 0.00000 0.00218 0.00218 1.05717 D35 -1.04135 0.00015 0.00000 0.00484 0.00483 -1.03653 D36 -3.13945 0.00013 0.00000 0.00440 0.00439 -3.13506 D37 -3.09405 -0.00045 0.00000 -0.00673 -0.00672 -3.10078 D38 1.09278 -0.00029 0.00000 -0.00407 -0.00407 1.08871 D39 -1.00532 -0.00032 0.00000 -0.00451 -0.00451 -1.00983 D40 -1.04918 0.00019 0.00000 0.00290 0.00292 -1.04627 D41 3.13765 0.00034 0.00000 0.00556 0.00557 -3.13997 D42 1.03955 0.00032 0.00000 0.00512 0.00513 1.04468 D43 -2.17487 0.00120 0.00000 0.14878 0.14878 -2.02609 Item Value Threshold Converged? Maximum Force 0.021171 0.000450 NO RMS Force 0.003939 0.000300 NO Maximum Displacement 0.319294 0.001800 NO RMS Displacement 0.045456 0.001200 NO Predicted change in Energy=-2.013359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.221802 2.320961 -0.342119 2 6 0 1.788633 1.394396 -0.289484 3 1 0 2.021495 1.066574 -1.300983 4 1 0 2.717564 1.577297 0.248245 5 6 0 0.973457 0.350800 0.432963 6 1 0 0.751827 0.658293 1.453955 7 6 0 -0.312487 -0.056389 -0.290185 8 1 0 -0.031419 -0.508426 -1.245510 9 6 0 -1.177387 -1.010065 0.513694 10 1 0 -1.496276 -0.505882 1.427522 11 1 0 -0.554712 -1.851832 0.818824 12 6 0 -2.383106 -1.509664 -0.267757 13 1 0 -2.071886 -2.051047 -1.162230 14 1 0 -3.020255 -0.684198 -0.585128 15 1 0 -2.983083 -2.184912 0.341013 16 8 0 1.772701 -0.855822 0.654567 17 8 0 2.145489 -1.402920 -0.471017 18 8 0 -1.019347 1.097287 -0.723091 19 8 0 -1.375683 1.848152 0.453726 20 1 0 -2.334273 1.789722 0.398920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087470 0.000000 3 H 1.769864 1.088495 0.000000 4 H 1.771686 1.088816 1.773544 0.000000 5 C 2.131656 1.508487 2.148786 2.140169 0.000000 6 H 2.492232 2.157868 3.060790 2.482423 1.089081 7 C 2.829935 2.553327 2.780329 3.484257 1.530490 8 H 3.223679 2.801304 2.588080 3.760113 2.136660 9 C 4.193359 3.901769 4.223545 4.683540 2.546489 10 H 4.302396 4.165308 4.721448 4.846315 2.796897 11 H 4.681451 4.154227 4.432552 4.774125 2.708464 12 C 5.260663 5.083054 5.206253 5.984348 3.901135 13 H 5.534926 5.247510 5.147288 6.171965 4.193760 14 H 5.204333 5.247224 5.384877 6.223459 4.249408 15 H 6.200856 5.998186 6.189839 6.830826 4.700266 16 O 3.374732 2.440280 2.753485 2.641577 1.464184 17 O 3.838893 2.825823 2.608182 3.118701 2.294858 18 O 2.581718 2.856753 3.095420 3.890811 2.421771 19 O 2.757506 3.281943 3.902651 4.107341 2.785849 20 H 3.671106 4.198635 4.731314 5.058546 3.607317 6 7 8 9 10 6 H 0.000000 7 C 2.164615 0.000000 8 H 3.043324 1.093610 0.000000 9 C 2.718341 1.517818 2.158630 0.000000 10 H 2.531792 2.133991 3.048099 1.091316 0.000000 11 H 2.900200 2.124192 2.517946 1.090597 1.751752 12 C 4.182360 2.529817 2.736587 1.521191 2.160559 13 H 4.707261 2.799037 2.559320 2.166216 3.070126 14 H 4.493189 2.795200 3.065965 2.170198 2.530824 15 H 4.824107 3.472910 3.746996 2.161162 2.492035 16 O 1.993426 2.424801 2.643071 2.957474 3.377295 17 O 3.145856 2.808468 2.477678 3.487907 4.203757 18 O 2.840652 1.420573 1.956333 2.448580 2.724472 19 O 2.634867 2.304575 3.201235 2.865715 2.550353 20 H 3.452137 2.823227 3.645376 3.031562 2.651426 11 12 13 14 15 11 H 0.000000 12 C 2.154243 0.000000 13 H 2.503214 1.090888 0.000000 14 H 3.068119 1.089990 1.760889 0.000000 15 H 2.497245 1.089280 1.762935 1.763877 0.000000 16 O 2.536901 4.306846 4.417031 4.953658 4.947956 17 O 3.025937 4.534411 4.322510 5.216752 5.251014 18 O 3.360162 2.977140 3.348535 2.682602 3.970063 19 O 3.807515 3.579158 4.277823 3.193217 4.343046 20 H 4.074810 3.366421 4.154220 2.749400 4.027657 16 17 18 19 20 16 O 0.000000 17 O 1.305843 0.000000 18 O 3.675338 4.041134 0.000000 19 O 4.155013 4.880909 1.440719 0.000000 20 H 4.891982 5.569383 1.862097 0.961932 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 1.240283 2.312770 -0.330565 2 6 0 1.800794 1.381926 -0.286433 3 1 0 2.027470 1.059397 -1.301034 4 1 0 2.733041 1.554651 0.248918 5 6 0 0.981089 0.339148 0.432059 6 1 0 0.765539 0.641205 1.455971 7 6 0 -0.310445 -0.054092 -0.288844 8 1 0 -0.036221 -0.501550 -1.248304 9 6 0 -1.178929 -1.007163 0.511882 10 1 0 -1.490765 -0.507014 1.430349 11 1 0 -0.561012 -1.855327 0.808862 12 6 0 -2.391112 -1.492972 -0.268261 13 1 0 -2.087131 -2.030398 -1.167597 14 1 0 -3.023664 -0.660922 -0.577536 15 1 0 -2.993475 -2.168148 0.338227 16 8 0 1.772687 -0.874518 0.642349 17 8 0 2.137308 -1.416512 -0.488368 18 8 0 -1.010845 1.107427 -0.711147 19 8 0 -1.357386 1.852714 0.472123 20 1 0 -2.316566 1.801364 0.420642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0550977 1.2840485 0.9052291 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2049093485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.1924322990 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001741 -0.000422 0.003722 Ang= -0.47 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) = -497.862712938 A.U. after 17 cycles NFock= 17 Conv=0.37D-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 0.000335895 0.000075112 -0.000097882 2 6 0.000266116 0.000840699 0.000268813 3 1 -0.000030434 0.000149115 -0.000007705 4 1 0.000128562 0.000314379 -0.000214971 5 6 0.001916487 -0.002811075 0.001729463 6 1 -0.000502230 0.000634228 -0.000247575 7 6 -0.000752783 0.001712445 -0.002659246 8 1 0.000369321 -0.000671026 0.000600266 9 6 -0.000035323 -0.001105053 -0.000114186 10 1 0.000318362 -0.000381952 0.000331262 11 1 -0.000355362 0.000025938 0.000143820 12 6 -0.000380156 -0.000637278 0.000536339 13 1 -0.000186647 0.000128229 -0.000037574 14 1 -0.000190140 -0.000108754 -0.000249836 15 1 -0.000287944 -0.000008060 -0.000308474 16 8 0.000416859 0.000044412 -0.005737651 17 8 0.000021552 0.000076211 0.004257695 18 8 0.001137439 0.001767489 0.006366394 19 8 -0.002173196 -0.001458117 -0.006851736 20 1 -0.000016379 0.001413058 0.002292785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851736 RMS 0.001770642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007518029 RMS 0.001260946 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= -1.92D-03 DEPred=-2.01D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.0454D-01 5.6970D-01 Trust test= 9.55D-01 RLast= 1.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00328 0.00356 0.00433 0.00501 Eigenvalues --- 0.00647 0.01250 0.03519 0.03742 0.03791 Eigenvalues --- 0.04539 0.04643 0.04832 0.05465 0.05526 Eigenvalues --- 0.05738 0.05866 0.07712 0.07910 0.08335 Eigenvalues --- 0.12198 0.15687 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.17201 0.17502 Eigenvalues --- 0.19709 0.20384 0.21921 0.23616 0.25041 Eigenvalues --- 0.28420 0.29208 0.29894 0.31109 0.33878 Eigenvalues --- 0.34002 0.34030 0.34081 0.34142 0.34194 Eigenvalues --- 0.34283 0.34367 0.34411 0.34505 0.34977 Eigenvalues --- 0.36857 0.42672 0.52714 0.57915 RFO step: Lambda=-6.70744078D-04 EMin= 2.29917584D-03 Quartic linear search produced a step of -0.02999. Iteration 1 RMS(Cart)= 0.02153037 RMS(Int)= 0.00037091 Iteration 2 RMS(Cart)= 0.00042067 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05502 -0.00011 0.00032 -0.00237 -0.00206 2.05296 R2 2.05696 -0.00004 0.00031 -0.00215 -0.00184 2.05512 R3 2.05756 0.00006 0.00036 -0.00216 -0.00181 2.05575 R4 2.85063 0.00136 0.00065 0.00004 0.00069 2.85132 R5 2.05806 0.00005 0.00027 -0.00161 -0.00135 2.05672 R6 2.89221 0.00194 0.00077 0.00162 0.00239 2.89460 R7 2.76691 -0.00008 0.00085 -0.00575 -0.00491 2.76200 R8 2.06662 -0.00015 0.00027 -0.00218 -0.00191 2.06471 R9 2.86826 0.00211 0.00074 0.00209 0.00283 2.87109 R10 2.68449 0.00137 0.00073 -0.00148 -0.00075 2.68374 R11 2.06229 0.00001 0.00033 -0.00212 -0.00179 2.06050 R12 2.06093 -0.00018 0.00034 -0.00273 -0.00239 2.05854 R13 2.87463 0.00107 0.00067 -0.00088 -0.00020 2.87443 R14 2.06148 -0.00009 0.00035 -0.00256 -0.00221 2.05927 R15 2.05978 0.00010 0.00033 -0.00189 -0.00155 2.05823 R16 2.05844 -0.00001 0.00037 -0.00247 -0.00209 2.05635 R17 2.46769 -0.00370 0.00104 -0.01262 -0.01158 2.45610 R18 2.72256 -0.00320 0.00144 -0.01794 -0.01650 2.70607 R19 1.81779 -0.00020 0.00067 -0.00471 -0.00405 1.81374 A1 1.89984 -0.00023 -0.00007 -0.00133 -0.00140 1.89844 A2 1.90231 -0.00041 -0.00011 -0.00161 -0.00172 1.90059 A3 1.90812 0.00036 0.00008 0.00152 0.00159 1.90971 A4 1.90393 -0.00022 -0.00012 -0.00031 -0.00043 1.90350 A5 1.93082 0.00000 0.00017 -0.00115 -0.00098 1.92984 A6 1.91849 0.00049 0.00005 0.00282 0.00287 1.92136 A7 1.94295 -0.00017 -0.00011 -0.00586 -0.00599 1.93696 A8 1.99525 0.00024 0.00027 0.00027 0.00049 1.99574 A9 1.92583 -0.00031 -0.00002 0.00265 0.00262 1.92845 A10 1.92526 -0.00049 -0.00004 -0.00749 -0.00755 1.91770 A11 1.77407 0.00013 -0.00024 0.00399 0.00378 1.77784 A12 1.88694 0.00061 0.00008 0.00731 0.00739 1.89433 A13 1.88260 -0.00031 -0.00011 -0.00653 -0.00666 1.87594 A14 1.97763 0.00026 0.00027 0.00067 0.00089 1.97852 A15 1.92411 0.00023 -0.00003 0.00635 0.00630 1.93041 A16 1.92772 -0.00045 -0.00009 -0.00877 -0.00889 1.91884 A17 1.76946 0.00018 -0.00030 0.00430 0.00403 1.77350 A18 1.96940 0.00005 0.00018 0.00363 0.00379 1.97319 A19 1.89623 -0.00012 0.00007 0.00052 0.00058 1.89681 A20 1.88368 -0.00001 -0.00003 0.00111 0.00108 1.88475 A21 1.96702 0.00060 0.00027 0.00204 0.00231 1.96933 A22 1.86413 -0.00012 -0.00014 -0.00355 -0.00369 1.86043 A23 1.92867 -0.00010 -0.00002 0.00049 0.00047 1.92914 A24 1.92067 -0.00029 -0.00017 -0.00088 -0.00106 1.91961 A25 1.93701 0.00006 0.00010 -0.00066 -0.00056 1.93645 A26 1.94354 0.00027 0.00016 0.00029 0.00045 1.94399 A27 1.93164 0.00054 0.00002 0.00374 0.00375 1.93540 A28 1.87954 -0.00030 -0.00008 -0.00241 -0.00249 1.87705 A29 1.88362 -0.00025 -0.00012 -0.00023 -0.00035 1.88327 A30 1.88622 -0.00036 -0.00010 -0.00091 -0.00101 1.88521 A31 1.95049 0.00522 0.00046 0.01715 0.01761 1.96810 A32 1.87277 0.00752 0.00038 0.02653 0.02691 1.89968 A33 1.73988 0.00488 0.00016 0.02840 0.02855 1.76843 D1 -1.07058 0.00017 -0.00013 0.00949 0.00936 -1.06122 D2 1.12544 -0.00045 -0.00006 -0.00541 -0.00547 1.11997 D3 -3.02667 0.00028 0.00023 0.00642 0.00665 -3.02003 D4 3.12061 0.00022 -0.00020 0.01089 0.01069 3.13130 D5 -0.96656 -0.00040 -0.00013 -0.00401 -0.00414 -0.97069 D6 1.16452 0.00034 0.00016 0.00781 0.00798 1.17249 D7 1.01688 0.00018 -0.00019 0.01018 0.00998 1.02686 D8 -3.07029 -0.00043 -0.00012 -0.00472 -0.00484 -3.07513 D9 -0.93922 0.00030 0.00017 0.00710 0.00728 -0.93195 D10 1.09455 0.00046 0.00005 0.00233 0.00237 1.09691 D11 -3.04907 -0.00018 0.00003 -0.01307 -0.01304 -3.06211 D12 -0.82304 0.00029 0.00046 -0.00239 -0.00192 -0.82496 D13 -2.98340 0.00000 0.00008 -0.01163 -0.01154 -2.99494 D14 -0.84383 -0.00063 0.00006 -0.02703 -0.02695 -0.87078 D15 1.38221 -0.00016 0.00050 -0.01635 -0.01583 1.36637 D16 -1.05765 0.00024 -0.00018 -0.00682 -0.00702 -1.06467 D17 1.08192 -0.00039 -0.00020 -0.02222 -0.02243 1.05949 D18 -2.97524 0.00007 0.00024 -0.01154 -0.01131 -2.98654 D19 -1.08569 -0.00019 0.00013 0.00327 0.00338 -1.08231 D20 3.13471 0.00008 0.00038 0.00675 0.00714 -3.14134 D21 1.10800 0.00032 0.00051 0.01044 0.01095 1.11895 D22 1.09373 0.00014 0.00042 -0.02030 -0.01989 1.07385 D23 -0.92143 0.00035 0.00057 -0.01697 -0.01641 -0.93784 D24 -3.04596 0.00033 0.00063 -0.01793 -0.01731 -3.06327 D25 -3.07510 -0.00041 0.00040 -0.03466 -0.03425 -3.10935 D26 1.19292 -0.00021 0.00055 -0.03133 -0.03077 1.16214 D27 -0.93161 -0.00022 0.00061 -0.03229 -0.03167 -0.96328 D28 -1.10845 -0.00044 0.00008 -0.03263 -0.03256 -1.14101 D29 -3.12361 -0.00023 0.00022 -0.02930 -0.02908 3.13049 D30 1.03505 -0.00025 0.00029 -0.03026 -0.02998 1.00507 D31 -1.08317 -0.00026 -0.00003 -0.00615 -0.00618 -1.08936 D32 -3.07399 -0.00009 0.00025 -0.00332 -0.00308 -3.07706 D33 1.14740 0.00032 0.00046 0.00283 0.00330 1.15069 D34 1.05717 -0.00008 -0.00007 -0.00055 -0.00062 1.05656 D35 -1.03653 0.00008 -0.00014 0.00275 0.00261 -1.03392 D36 -3.13506 0.00000 -0.00013 0.00119 0.00106 -3.13400 D37 -3.10078 0.00012 0.00020 0.00190 0.00210 -3.09867 D38 1.08871 0.00028 0.00012 0.00520 0.00532 1.09403 D39 -1.00983 0.00019 0.00014 0.00364 0.00377 -1.00605 D40 -1.04627 -0.00026 -0.00009 -0.00271 -0.00280 -1.04907 D41 -3.13997 -0.00010 -0.00017 0.00059 0.00043 -3.13954 D42 1.04468 -0.00019 -0.00015 -0.00097 -0.00112 1.04356 D43 -2.02609 0.00010 -0.00446 0.05516 0.05069 -1.97540 Item Value Threshold Converged? Maximum Force 0.007518 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.069931 0.001800 NO RMS Displacement 0.021427 0.001200 NO Predicted change in Energy=-3.400501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.228886 2.319686 -0.349198 2 6 0 1.794239 1.393767 -0.291973 3 1 0 2.027861 1.063396 -1.301419 4 1 0 2.722063 1.580089 0.244555 5 6 0 0.977712 0.351339 0.431400 6 1 0 0.748852 0.670867 1.446325 7 6 0 -0.311268 -0.053791 -0.290180 8 1 0 -0.025791 -0.506982 -1.242489 9 6 0 -1.169609 -1.021037 0.507319 10 1 0 -1.469605 -0.536780 1.437051 11 1 0 -0.548191 -1.871285 0.785819 12 6 0 -2.390721 -1.499757 -0.263014 13 1 0 -2.097084 -2.023142 -1.172594 14 1 0 -3.027976 -0.666132 -0.555009 15 1 0 -2.985829 -2.183476 0.339062 16 8 0 1.775470 -0.850374 0.667420 17 8 0 2.170320 -1.416235 -0.434011 18 8 0 -1.024221 1.095704 -0.722913 19 8 0 -1.403407 1.863916 0.424545 20 1 0 -2.358644 1.772555 0.405230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086382 0.000000 3 H 1.767301 1.087522 0.000000 4 H 1.768933 1.087858 1.771701 0.000000 5 C 2.132326 1.508854 2.147674 2.141845 0.000000 6 H 2.484541 2.153393 3.056148 2.482840 1.088369 7 C 2.830010 2.555110 2.782488 3.486632 1.531756 8 H 3.219043 2.798006 2.585933 3.757375 2.132051 9 C 4.200813 3.905706 4.223767 4.688285 2.549543 10 H 4.316473 4.167639 4.721446 4.844921 2.790959 11 H 4.691536 4.160430 4.427749 4.785343 2.719200 12 C 5.262806 5.087947 5.212668 5.990295 3.905779 13 H 5.531746 5.252919 5.153493 6.181890 4.203014 14 H 5.203686 5.250346 5.395358 6.224770 4.248975 15 H 6.206126 6.003659 6.194389 6.837645 4.705685 16 O 3.373655 2.440687 2.757271 2.642348 1.461588 17 O 3.853647 2.838612 2.630829 3.121351 2.301210 18 O 2.591194 2.866753 3.106593 3.899394 2.427809 19 O 2.781254 3.310495 3.923441 4.139137 2.820933 20 H 3.706600 4.228003 4.759936 5.086889 3.626542 6 7 8 9 10 6 H 0.000000 7 C 2.159730 0.000000 8 H 3.035972 1.092599 0.000000 9 C 2.724842 1.519315 2.152765 0.000000 10 H 2.525876 2.135029 3.043916 1.090369 0.000000 11 H 2.929356 2.125368 2.499651 1.089333 1.747574 12 C 4.182149 2.532919 2.745517 1.521085 2.160093 13 H 4.713361 2.801096 2.567855 2.164840 3.068102 14 H 4.478542 2.797427 3.084002 2.169798 2.532499 15 H 4.829198 3.476317 3.751501 2.162922 2.493216 16 O 1.993693 2.430230 2.647681 2.954361 3.349804 17 O 3.148369 2.834646 2.510633 3.492479 4.186092 18 O 2.833703 1.420176 1.958425 2.452590 2.743869 19 O 2.664511 2.319741 3.209048 2.895594 2.606317 20 H 3.457474 2.830351 3.654241 3.037825 2.681058 11 12 13 14 15 11 H 0.000000 12 C 2.152440 0.000000 13 H 2.501502 1.089720 0.000000 14 H 3.065868 1.089168 1.757682 0.000000 15 H 2.497827 1.088173 1.760874 1.761667 0.000000 16 O 2.540802 4.317933 4.444964 4.959977 4.955295 17 O 3.014192 4.565009 4.373165 5.253529 5.269931 18 O 3.362425 2.969048 3.328731 2.673442 3.965945 19 O 3.848849 3.572369 4.259256 3.162261 4.346579 20 H 4.086583 3.340001 4.118891 2.705044 4.005986 16 17 18 19 20 16 O 0.000000 17 O 1.299714 0.000000 18 O 3.682189 4.074113 0.000000 19 O 4.187077 4.926259 1.431988 0.000000 20 H 4.902999 5.602162 1.873904 0.959790 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 1.214591 2.330346 -0.322908 2 6 0 1.786138 1.407194 -0.286168 3 1 0 2.012552 1.095043 -1.303027 4 1 0 2.717663 1.590472 0.244969 5 6 0 0.982698 0.347814 0.427161 6 1 0 0.761164 0.649063 1.449276 7 6 0 -0.310304 -0.053459 -0.289360 8 1 0 -0.030759 -0.489029 -1.251600 9 6 0 -1.155341 -1.039159 0.499706 10 1 0 -1.449802 -0.572246 1.440020 11 1 0 -0.526174 -1.889957 0.758430 12 6 0 -2.380472 -1.512775 -0.267394 13 1 0 -2.091944 -2.019183 -1.188150 14 1 0 -3.025495 -0.678475 -0.539743 15 1 0 -2.965826 -2.210100 0.328609 16 8 0 1.789971 -0.852578 0.635987 17 8 0 2.178213 -1.397644 -0.478207 18 8 0 -1.034255 1.098512 -0.696497 19 8 0 -1.407659 1.845234 0.466931 20 1 0 -2.362452 1.748178 0.454739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0574585 1.2720692 0.8967346 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4732667798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4607646482 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001653 -0.000222 -0.007022 Ang= -0.83 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) = -497.863005966 A.U. after 16 cycles NFock= 16 Conv=0.31D-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 -0.000288215 0.000575496 -0.000087578 2 6 0.000001631 -0.000006790 -0.000278961 3 1 0.000288802 -0.000045151 -0.000735800 4 1 0.000589956 0.000147430 0.000263482 5 6 0.000251933 -0.000364912 0.000937571 6 1 -0.000035510 0.000126666 0.000677422 7 6 -0.000203625 0.000129183 -0.000687824 8 1 -0.000131238 -0.000029889 -0.000759611 9 6 -0.000183067 0.000127105 0.000130127 10 1 -0.000254263 0.000199792 0.001007779 11 1 0.000334760 -0.000459741 0.000216102 12 6 0.000034610 0.000082777 0.000180833 13 1 0.000069032 -0.000292778 -0.000664588 14 1 -0.000531789 0.000356515 -0.000337064 15 1 -0.000361115 -0.000422715 0.000357034 16 8 -0.000468567 0.000645034 0.001436047 17 8 0.000102768 -0.000262681 -0.001252763 18 8 -0.000001232 0.000915986 0.000414846 19 8 0.002877737 -0.000860699 -0.000761775 20 1 -0.002092609 -0.000560630 -0.000055281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877737 RMS 0.000670706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144094 RMS 0.000531630 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= -2.93D-04 DEPred=-3.40D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6793D-01 Trust test= 8.62D-01 RLast= 1.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00328 0.00342 0.00402 0.00501 Eigenvalues --- 0.00648 0.01248 0.03499 0.03723 0.03981 Eigenvalues --- 0.04577 0.04630 0.04811 0.05456 0.05508 Eigenvalues --- 0.05730 0.05851 0.07667 0.07863 0.08363 Eigenvalues --- 0.12222 0.15613 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16116 0.17314 0.17645 Eigenvalues --- 0.19769 0.20482 0.21938 0.25007 0.25828 Eigenvalues --- 0.28333 0.29218 0.29717 0.30828 0.33882 Eigenvalues --- 0.34004 0.34047 0.34086 0.34142 0.34202 Eigenvalues --- 0.34302 0.34368 0.34439 0.34770 0.36353 Eigenvalues --- 0.36900 0.43430 0.54191 0.59686 RFO step: Lambda=-1.16614063D-04 EMin= 2.29206353D-03 Quartic linear search produced a step of -0.11226. Iteration 1 RMS(Cart)= 0.02192319 RMS(Int)= 0.00104657 Iteration 2 RMS(Cart)= 0.00101092 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 0.00064 0.00023 0.00113 0.00136 2.05432 R2 2.05512 0.00076 0.00021 0.00148 0.00169 2.05681 R3 2.05575 0.00066 0.00020 0.00125 0.00145 2.05721 R4 2.85132 0.00119 -0.00008 0.00375 0.00367 2.85499 R5 2.05672 0.00068 0.00015 0.00140 0.00155 2.05827 R6 2.89460 0.00104 -0.00027 0.00406 0.00379 2.89839 R7 2.76200 -0.00048 0.00055 -0.00243 -0.00188 2.76012 R8 2.06471 0.00064 0.00021 0.00117 0.00139 2.06610 R9 2.87109 0.00123 -0.00032 0.00461 0.00430 2.87539 R10 2.68374 -0.00068 0.00008 -0.00153 -0.00145 2.68229 R11 2.06050 0.00102 0.00020 0.00219 0.00239 2.06289 R12 2.05854 0.00060 0.00027 0.00095 0.00122 2.05976 R13 2.87443 0.00096 0.00002 0.00295 0.00298 2.87741 R14 2.05927 0.00071 0.00025 0.00129 0.00154 2.06081 R15 2.05823 0.00067 0.00017 0.00136 0.00154 2.05976 R16 2.05635 0.00066 0.00023 0.00118 0.00142 2.05777 R17 2.45610 0.00121 0.00130 -0.00130 0.00000 2.45610 R18 2.70607 -0.00163 0.00185 -0.00827 -0.00641 2.69965 R19 1.81374 0.00214 0.00045 0.00256 0.00301 1.81675 A1 1.89844 -0.00015 0.00016 -0.00113 -0.00097 1.89747 A2 1.90059 -0.00006 0.00019 -0.00100 -0.00081 1.89978 A3 1.90971 0.00004 -0.00018 0.00066 0.00048 1.91020 A4 1.90350 -0.00017 0.00005 -0.00101 -0.00096 1.90254 A5 1.92984 0.00030 0.00011 0.00148 0.00159 1.93143 A6 1.92136 0.00003 -0.00032 0.00093 0.00061 1.92197 A7 1.93696 0.00006 0.00067 -0.00028 0.00039 1.93735 A8 1.99574 -0.00024 -0.00006 -0.00133 -0.00138 1.99436 A9 1.92845 0.00014 -0.00029 0.00024 -0.00005 1.92840 A10 1.91770 0.00020 0.00085 0.00009 0.00094 1.91864 A11 1.77784 -0.00004 -0.00042 0.00115 0.00073 1.77857 A12 1.89433 -0.00010 -0.00083 0.00043 -0.00040 1.89393 A13 1.87594 0.00027 0.00075 0.00238 0.00313 1.87907 A14 1.97852 -0.00004 -0.00010 -0.00039 -0.00049 1.97802 A15 1.93041 -0.00033 -0.00071 -0.00192 -0.00263 1.92778 A16 1.91884 0.00006 0.00100 0.00050 0.00150 1.92034 A17 1.77350 -0.00008 -0.00045 -0.00004 -0.00049 1.77301 A18 1.97319 0.00014 -0.00043 -0.00029 -0.00072 1.97247 A19 1.89681 0.00013 -0.00007 0.00220 0.00213 1.89894 A20 1.88475 -0.00009 -0.00012 -0.00062 -0.00074 1.88401 A21 1.96933 0.00012 -0.00026 0.00161 0.00135 1.97068 A22 1.86043 -0.00007 0.00041 -0.00266 -0.00225 1.85818 A23 1.92914 -0.00009 -0.00005 0.00031 0.00025 1.92939 A24 1.91961 -0.00002 0.00012 -0.00107 -0.00095 1.91866 A25 1.93645 0.00011 0.00006 0.00038 0.00044 1.93689 A26 1.94399 0.00034 -0.00005 0.00211 0.00205 1.94604 A27 1.93540 -0.00007 -0.00042 0.00067 0.00025 1.93565 A28 1.87705 -0.00024 0.00028 -0.00203 -0.00175 1.87530 A29 1.88327 -0.00004 0.00004 -0.00052 -0.00048 1.88279 A30 1.88521 -0.00012 0.00011 -0.00079 -0.00067 1.88453 A31 1.96810 -0.00106 -0.00198 0.00132 -0.00066 1.96745 A32 1.89968 -0.00214 -0.00302 0.00011 -0.00291 1.89677 A33 1.76843 -0.00039 -0.00321 0.00590 0.00270 1.77113 D1 -1.06122 -0.00001 -0.00105 0.00148 0.00043 -1.06079 D2 1.11997 0.00012 0.00061 0.00033 0.00094 1.12091 D3 -3.02003 -0.00008 -0.00075 0.00011 -0.00064 -3.02066 D4 3.13130 -0.00003 -0.00120 0.00154 0.00034 3.13164 D5 -0.97069 0.00010 0.00046 0.00038 0.00085 -0.96985 D6 1.17249 -0.00010 -0.00090 0.00016 -0.00073 1.17176 D7 1.02686 -0.00004 -0.00112 0.00123 0.00011 1.02697 D8 -3.07513 0.00010 0.00054 0.00008 0.00062 -3.07451 D9 -0.93195 -0.00010 -0.00082 -0.00014 -0.00096 -0.93290 D10 1.09691 -0.00017 -0.00027 -0.00715 -0.00742 1.08950 D11 -3.06211 0.00007 0.00146 -0.00509 -0.00363 -3.06574 D12 -0.82496 -0.00006 0.00022 -0.00743 -0.00721 -0.83217 D13 -2.99494 -0.00010 0.00130 -0.00848 -0.00719 -3.00212 D14 -0.87078 0.00013 0.00303 -0.00642 -0.00340 -0.87417 D15 1.36637 0.00001 0.00178 -0.00876 -0.00698 1.35939 D16 -1.06467 -0.00010 0.00079 -0.00686 -0.00607 -1.07074 D17 1.05949 0.00013 0.00252 -0.00480 -0.00228 1.05721 D18 -2.98654 0.00001 0.00127 -0.00714 -0.00587 -2.99241 D19 -1.08231 0.00007 -0.00038 -0.00514 -0.00552 -1.08783 D20 -3.14134 -0.00004 -0.00080 -0.00553 -0.00634 3.13551 D21 1.11895 -0.00020 -0.00123 -0.00635 -0.00758 1.11137 D22 1.07385 -0.00031 0.00223 -0.01557 -0.01334 1.06051 D23 -0.93784 -0.00025 0.00184 -0.01325 -0.01141 -0.94925 D24 -3.06327 -0.00024 0.00194 -0.01250 -0.01056 -3.07382 D25 -3.10935 0.00006 0.00384 -0.01242 -0.00858 -3.11793 D26 1.16214 0.00011 0.00345 -0.01010 -0.00665 1.15549 D27 -0.96328 0.00012 0.00356 -0.00936 -0.00580 -0.96908 D28 -1.14101 0.00008 0.00365 -0.01232 -0.00866 -1.14967 D29 3.13049 0.00013 0.00326 -0.01000 -0.00674 3.12375 D30 1.00507 0.00014 0.00337 -0.00926 -0.00589 0.99918 D31 -1.08936 0.00005 0.00069 -0.00421 -0.00351 -1.09287 D32 -3.07706 -0.00009 0.00035 -0.00615 -0.00580 -3.08287 D33 1.15069 -0.00018 -0.00037 -0.00659 -0.00696 1.14373 D34 1.05656 -0.00008 0.00007 -0.00368 -0.00361 1.05295 D35 -1.03392 -0.00008 -0.00029 -0.00277 -0.00306 -1.03698 D36 -3.13400 -0.00010 -0.00012 -0.00364 -0.00376 -3.13776 D37 -3.09867 0.00011 -0.00024 0.00052 0.00028 -3.09839 D38 1.09403 0.00011 -0.00060 0.00143 0.00083 1.09486 D39 -1.00605 0.00009 -0.00042 0.00056 0.00013 -1.00592 D40 -1.04907 -0.00003 0.00031 -0.00321 -0.00290 -1.05197 D41 -3.13954 -0.00003 -0.00005 -0.00231 -0.00235 3.14129 D42 1.04356 -0.00006 0.00013 -0.00318 -0.00305 1.04051 D43 -1.97540 0.00051 -0.00569 0.11741 0.11172 -1.86368 Item Value Threshold Converged? Maximum Force 0.002144 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.167359 0.001800 NO RMS Displacement 0.022000 0.001200 NO Predicted change in Energy=-6.428586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.236283 2.322604 -0.364956 2 6 0 1.800315 1.395776 -0.296801 3 1 0 2.039884 1.057893 -1.303324 4 1 0 2.726265 1.586433 0.242991 5 6 0 0.977924 0.358940 0.431997 6 1 0 0.743458 0.687249 1.443716 7 6 0 -0.308349 -0.051035 -0.295914 8 1 0 -0.020394 -0.506244 -1.247357 9 6 0 -1.171665 -1.016012 0.503296 10 1 0 -1.467274 -0.533249 1.436686 11 1 0 -0.553283 -1.870036 0.779525 12 6 0 -2.397920 -1.489929 -0.264943 13 1 0 -2.109016 -2.011975 -1.177780 14 1 0 -3.035650 -0.654609 -0.554075 15 1 0 -2.993213 -2.174421 0.337427 16 8 0 1.772431 -0.841064 0.681165 17 8 0 2.165751 -1.419286 -0.414377 18 8 0 -1.018639 1.097575 -0.732842 19 8 0 -1.404699 1.859723 0.412134 20 1 0 -2.349152 1.683993 0.449358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087100 0.000000 3 H 1.767994 1.088415 0.000000 4 H 1.769631 1.088627 1.772445 0.000000 5 C 2.134914 1.510795 2.151194 2.144565 0.000000 6 H 2.487681 2.156004 3.060119 2.486322 1.089190 7 C 2.832811 2.557289 2.785462 3.490072 1.533764 8 H 3.218734 2.799325 2.587355 3.760927 2.136683 9 C 4.206950 3.910184 4.228358 4.694075 2.552706 10 H 4.325625 4.171720 4.726473 4.848065 2.790053 11 H 4.700065 4.166945 4.431202 4.794840 2.726482 12 C 5.268096 5.094456 5.221469 5.998272 3.911568 13 H 5.535366 5.260395 5.162676 6.192501 4.212104 14 H 5.210467 5.258975 5.408797 6.233558 4.255396 15 H 6.213309 6.010529 6.202579 6.845829 4.711347 16 O 3.374999 2.441443 2.759668 2.644719 1.460594 17 O 3.855916 2.841116 2.634859 3.127404 2.299863 18 O 2.592433 2.868022 3.111525 3.900709 2.426663 19 O 2.791579 3.315109 3.930761 4.143448 2.815960 20 H 3.731792 4.225860 4.767340 5.080547 3.581270 6 7 8 9 10 6 H 0.000000 7 C 2.162793 0.000000 8 H 3.041344 1.093334 0.000000 9 C 2.730052 1.521589 2.156403 0.000000 10 H 2.525273 2.139518 3.049308 1.091632 0.000000 11 H 2.943195 2.127282 2.500430 1.089980 1.747639 12 C 4.186631 2.537258 2.754160 1.522659 2.162609 13 H 4.721722 2.804527 2.575734 2.167161 3.071464 14 H 4.480336 2.805195 3.097486 2.173267 2.537254 15 H 4.834847 3.481147 3.759256 2.165055 2.496058 16 O 1.993993 2.430735 2.654341 2.954648 3.340846 17 O 3.148478 2.829720 2.511321 3.484695 4.172573 18 O 2.830328 1.419409 1.957921 2.453305 2.750948 19 O 2.655830 2.313938 3.204374 2.886601 2.603830 20 H 3.398012 2.780400 3.619267 2.946084 2.582380 11 12 13 14 15 11 H 0.000000 12 C 2.153620 0.000000 13 H 2.504295 1.090535 0.000000 14 H 3.068859 1.089981 1.757868 0.000000 15 H 2.498271 1.088923 1.761830 1.762500 0.000000 16 O 2.545075 4.325271 4.460083 4.967718 4.960581 17 O 3.003618 4.566663 4.382659 5.259165 5.267860 18 O 3.363113 2.969263 3.325086 2.677768 3.968675 19 O 3.843304 3.558804 4.244282 3.148876 4.336274 20 H 3.995657 3.253672 4.045419 2.635757 3.913400 16 17 18 19 20 16 O 0.000000 17 O 1.299713 0.000000 18 O 3.680734 4.071406 0.000000 19 O 4.178609 4.917634 1.428594 0.000000 20 H 4.839121 5.546235 1.873966 0.961383 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 1.233751 2.326463 -0.330026 2 6 0 1.799166 1.398859 -0.289478 3 1 0 2.026330 1.083567 -1.306157 4 1 0 2.731681 1.578345 0.242790 5 6 0 0.986603 0.345399 0.426388 6 1 0 0.764614 0.651009 1.447984 7 6 0 -0.308425 -0.049507 -0.294296 8 1 0 -0.032117 -0.483274 -1.259117 9 6 0 -1.161073 -1.032723 0.494063 10 1 0 -1.445277 -0.571016 1.441542 11 1 0 -0.538753 -1.892100 0.743551 12 6 0 -2.396552 -1.490608 -0.269103 13 1 0 -2.118771 -1.992049 -1.196822 14 1 0 -3.038368 -0.649661 -0.531662 15 1 0 -2.983836 -2.188807 0.325346 16 8 0 1.784909 -0.859116 0.638956 17 8 0 2.164847 -1.412579 -0.473959 18 8 0 -1.024838 1.107861 -0.696755 19 8 0 -1.397012 1.844115 0.469563 20 1 0 -2.340816 1.666757 0.514684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0630937 1.2713023 0.8977730 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6022740532 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5897054770 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000840 -0.000142 0.003058 Ang= -0.36 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) = -497.863053531 A.U. after 15 cycles NFock= 15 Conv=0.70D-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 -0.000110695 0.000126980 -0.000003951 2 6 -0.000133955 -0.000072867 -0.000117899 3 1 0.000047811 -0.000072045 -0.000138103 4 1 0.000120527 -0.000023499 0.000115910 5 6 -0.000000441 -0.000178264 0.000148851 6 1 0.000015596 0.000009258 0.000008131 7 6 0.000463263 -0.000367760 -0.000558916 8 1 -0.000029343 -0.000175608 0.000012507 9 6 0.000058748 0.000014907 -0.000149809 10 1 0.000004620 -0.000068600 0.000323763 11 1 0.000078206 -0.000094171 0.000072276 12 6 0.000192665 0.000123425 0.000084246 13 1 0.000025437 0.000007548 -0.000153239 14 1 -0.000206685 0.000100624 -0.000197708 15 1 -0.000018287 -0.000081835 0.000159685 16 8 -0.000294880 0.000513417 0.001514902 17 8 0.000271741 -0.000396496 -0.001286195 18 8 -0.000138240 0.000385744 0.000292916 19 8 0.000600634 0.000084968 -0.000258972 20 1 -0.000946723 0.000164277 0.000131605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514902 RMS 0.000351027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343164 RMS 0.000245160 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= -4.76D-05 DEPred=-6.43D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5504D-01 Trust test= 7.40D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00225 0.00326 0.00331 0.00501 0.00640 Eigenvalues --- 0.00660 0.01238 0.03456 0.03730 0.03965 Eigenvalues --- 0.04543 0.04624 0.04786 0.05437 0.05504 Eigenvalues --- 0.05719 0.05844 0.07660 0.07853 0.08375 Eigenvalues --- 0.12206 0.14538 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16100 0.16110 0.17286 0.17573 Eigenvalues --- 0.19675 0.20450 0.21971 0.24136 0.26750 Eigenvalues --- 0.28402 0.29215 0.29869 0.31282 0.33885 Eigenvalues --- 0.34005 0.34040 0.34079 0.34133 0.34172 Eigenvalues --- 0.34252 0.34362 0.34446 0.34595 0.35169 Eigenvalues --- 0.36796 0.44950 0.52511 0.59900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.02753340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78372 0.21628 Iteration 1 RMS(Cart)= 0.00869785 RMS(Int)= 0.00016184 Iteration 2 RMS(Cart)= 0.00015686 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05432 0.00017 -0.00029 0.00083 0.00054 2.05486 R2 2.05681 0.00016 -0.00036 0.00095 0.00058 2.05739 R3 2.05721 0.00016 -0.00031 0.00083 0.00052 2.05773 R4 2.85499 0.00000 -0.00079 0.00118 0.00038 2.85537 R5 2.05827 0.00001 -0.00034 0.00057 0.00023 2.05850 R6 2.89839 0.00002 -0.00082 0.00119 0.00037 2.89877 R7 2.76012 -0.00007 0.00041 -0.00096 -0.00055 2.75957 R8 2.06610 0.00005 -0.00030 0.00062 0.00032 2.06643 R9 2.87539 -0.00001 -0.00093 0.00132 0.00039 2.87577 R10 2.68229 0.00071 0.00031 0.00052 0.00083 2.68313 R11 2.06289 0.00025 -0.00052 0.00139 0.00087 2.06376 R12 2.05976 0.00014 -0.00026 0.00073 0.00046 2.06023 R13 2.87741 0.00001 -0.00064 0.00097 0.00033 2.87774 R14 2.06081 0.00013 -0.00033 0.00083 0.00050 2.06131 R15 2.05976 0.00025 -0.00033 0.00107 0.00074 2.06050 R16 2.05777 0.00015 -0.00031 0.00081 0.00050 2.05827 R17 2.45610 0.00134 0.00000 0.00165 0.00165 2.45775 R18 2.69965 0.00013 0.00139 -0.00211 -0.00072 2.69893 R19 1.81675 0.00090 -0.00065 0.00232 0.00167 1.81842 A1 1.89747 0.00003 0.00021 -0.00009 0.00012 1.89759 A2 1.89978 0.00005 0.00018 0.00002 0.00019 1.89997 A3 1.91020 -0.00002 -0.00010 0.00008 -0.00002 1.91017 A4 1.90254 0.00003 0.00021 -0.00027 -0.00006 1.90248 A5 1.93143 0.00000 -0.00034 0.00058 0.00024 1.93167 A6 1.92197 -0.00009 -0.00013 -0.00033 -0.00046 1.92151 A7 1.93735 0.00008 -0.00008 0.00075 0.00066 1.93801 A8 1.99436 -0.00021 0.00030 -0.00159 -0.00130 1.99306 A9 1.92840 0.00001 0.00001 -0.00031 -0.00030 1.92810 A10 1.91864 0.00007 -0.00020 0.00105 0.00085 1.91949 A11 1.77857 -0.00004 -0.00016 0.00047 0.00032 1.77889 A12 1.89393 0.00012 0.00009 -0.00014 -0.00005 1.89387 A13 1.87907 0.00013 -0.00068 0.00204 0.00137 1.88044 A14 1.97802 -0.00016 0.00011 -0.00110 -0.00100 1.97703 A15 1.92778 -0.00003 0.00057 -0.00128 -0.00072 1.92707 A16 1.92034 -0.00007 -0.00033 0.00007 -0.00025 1.92009 A17 1.77301 0.00001 0.00011 0.00056 0.00066 1.77367 A18 1.97247 0.00014 0.00015 0.00004 0.00019 1.97266 A19 1.89894 0.00015 -0.00046 0.00193 0.00147 1.90041 A20 1.88401 0.00002 0.00016 -0.00061 -0.00045 1.88356 A21 1.97068 -0.00019 -0.00029 -0.00011 -0.00040 1.97028 A22 1.85818 -0.00010 0.00049 -0.00155 -0.00106 1.85712 A23 1.92939 0.00004 -0.00005 0.00055 0.00049 1.92989 A24 1.91866 0.00008 0.00021 -0.00030 -0.00010 1.91856 A25 1.93689 -0.00001 -0.00010 0.00000 -0.00010 1.93679 A26 1.94604 0.00024 -0.00044 0.00188 0.00143 1.94748 A27 1.93565 -0.00017 -0.00005 -0.00075 -0.00081 1.93484 A28 1.87530 -0.00013 0.00038 -0.00124 -0.00086 1.87444 A29 1.88279 0.00008 0.00010 0.00010 0.00020 1.88299 A30 1.88453 -0.00001 0.00015 -0.00004 0.00010 1.88464 A31 1.96745 -0.00070 0.00014 -0.00297 -0.00283 1.96462 A32 1.89677 0.00100 0.00063 0.00085 0.00148 1.89824 A33 1.77113 0.00050 -0.00058 0.00237 0.00179 1.77292 D1 -1.06079 0.00001 -0.00009 -0.00051 -0.00061 -1.06139 D2 1.12091 0.00000 -0.00020 0.00027 0.00006 1.12098 D3 -3.02066 0.00000 0.00014 -0.00133 -0.00119 -3.02185 D4 3.13164 -0.00001 -0.00007 -0.00081 -0.00089 3.13075 D5 -0.96985 -0.00002 -0.00018 -0.00003 -0.00022 -0.97006 D6 1.17176 -0.00002 0.00016 -0.00163 -0.00147 1.17029 D7 1.02697 0.00001 -0.00002 -0.00064 -0.00067 1.02630 D8 -3.07451 -0.00001 -0.00013 0.00014 0.00000 -3.07451 D9 -0.93290 0.00000 0.00021 -0.00146 -0.00125 -0.93415 D10 1.08950 0.00003 0.00160 -0.00636 -0.00476 1.08474 D11 -3.06574 -0.00008 0.00078 -0.00554 -0.00475 -3.07049 D12 -0.83217 -0.00003 0.00156 -0.00746 -0.00590 -0.83807 D13 -3.00212 0.00003 0.00155 -0.00573 -0.00418 -3.00630 D14 -0.87417 -0.00008 0.00073 -0.00491 -0.00417 -0.87835 D15 1.35939 -0.00004 0.00151 -0.00682 -0.00531 1.35408 D16 -1.07074 0.00008 0.00131 -0.00473 -0.00341 -1.07416 D17 1.05721 -0.00003 0.00049 -0.00390 -0.00341 1.05380 D18 -2.99241 0.00001 0.00127 -0.00582 -0.00455 -2.99696 D19 -1.08783 0.00008 0.00119 -0.00213 -0.00093 -1.08876 D20 3.13551 0.00001 0.00137 -0.00310 -0.00173 3.13378 D21 1.11137 -0.00010 0.00164 -0.00446 -0.00282 1.10855 D22 1.06051 -0.00006 0.00288 -0.01145 -0.00856 1.05195 D23 -0.94925 -0.00004 0.00247 -0.01030 -0.00783 -0.95708 D24 -3.07382 -0.00003 0.00228 -0.00942 -0.00714 -3.08096 D25 -3.11793 -0.00007 0.00186 -0.00952 -0.00767 -3.12560 D26 1.15549 -0.00004 0.00144 -0.00837 -0.00693 1.14856 D27 -0.96908 -0.00003 0.00125 -0.00749 -0.00624 -0.97532 D28 -1.14967 -0.00001 0.00187 -0.00877 -0.00689 -1.15656 D29 3.12375 0.00001 0.00146 -0.00762 -0.00616 3.11759 D30 0.99918 0.00002 0.00127 -0.00674 -0.00547 0.99371 D31 -1.09287 0.00007 0.00076 -0.00183 -0.00107 -1.09394 D32 -3.08287 -0.00007 0.00126 -0.00393 -0.00268 -3.08555 D33 1.14373 -0.00006 0.00151 -0.00437 -0.00286 1.14087 D34 1.05295 -0.00004 0.00078 -0.00227 -0.00149 1.05147 D35 -1.03698 -0.00003 0.00066 -0.00195 -0.00128 -1.03826 D36 -3.13776 -0.00007 0.00081 -0.00264 -0.00183 -3.13959 D37 -3.09839 0.00005 -0.00006 0.00056 0.00049 -3.09790 D38 1.09486 0.00006 -0.00018 0.00087 0.00070 1.09556 D39 -1.00592 0.00003 -0.00003 0.00018 0.00015 -1.00577 D40 -1.05197 0.00000 0.00063 -0.00120 -0.00057 -1.05254 D41 3.14129 0.00002 0.00051 -0.00088 -0.00037 3.14092 D42 1.04051 -0.00002 0.00066 -0.00158 -0.00092 1.03959 D43 -1.86368 -0.00038 -0.02416 -0.01878 -0.04295 -1.90663 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.048024 0.001800 NO RMS Displacement 0.008684 0.001200 NO Predicted change in Energy=-1.556423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.236026 2.321228 -0.368007 2 6 0 1.800713 1.394674 -0.297030 3 1 0 2.041693 1.054351 -1.302726 4 1 0 2.726206 1.587020 0.243501 5 6 0 0.978252 0.359096 0.433896 6 1 0 0.742946 0.689025 1.445024 7 6 0 -0.306904 -0.052363 -0.295565 8 1 0 -0.018856 -0.505280 -1.248271 9 6 0 -1.167522 -1.021011 0.502502 10 1 0 -1.457835 -0.544815 1.441452 11 1 0 -0.548414 -1.877539 0.770189 12 6 0 -2.397949 -1.489040 -0.263016 13 1 0 -2.113666 -2.004923 -1.181105 14 1 0 -3.037825 -0.652102 -0.544085 15 1 0 -2.989960 -2.177824 0.338178 16 8 0 1.772965 -0.839994 0.685084 17 8 0 2.163894 -1.418537 -0.412181 18 8 0 -1.019838 1.096504 -0.728929 19 8 0 -1.409842 1.854451 0.417021 20 1 0 -2.361027 1.709406 0.429992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087387 0.000000 3 H 1.768552 1.088723 0.000000 4 H 1.770209 1.088902 1.772882 0.000000 5 C 2.135289 1.510999 2.151777 2.144620 0.000000 6 H 2.488834 2.156748 3.061100 2.486640 1.089312 7 C 2.831928 2.556554 2.784797 3.489689 1.533961 8 H 3.215391 2.797412 2.584816 3.760116 2.138002 9 C 4.207777 3.909630 4.226705 4.693616 2.552204 10 H 4.329576 4.171578 4.725943 4.846236 2.786887 11 H 4.702059 4.167102 4.427371 4.796219 2.728798 12 C 5.266398 5.093695 5.221136 5.997973 3.911525 13 H 5.531469 5.259393 5.161488 6.193216 4.213878 14 H 5.209366 5.259446 5.411932 6.233619 4.255330 15 H 6.212820 6.009724 6.201375 6.845259 4.710820 16 O 3.375000 2.441118 2.759012 2.644629 1.460301 17 O 3.853405 2.838894 2.631194 3.127217 2.298167 18 O 2.592130 2.868963 3.115123 3.901163 2.426581 19 O 2.799066 3.320982 3.938373 4.148316 2.817687 20 H 3.734959 4.236472 4.776542 5.092122 3.601963 6 7 8 9 10 6 H 0.000000 7 C 2.163674 0.000000 8 H 3.043113 1.093505 0.000000 9 C 2.731749 1.521793 2.156529 0.000000 10 H 2.523055 2.141116 3.050710 1.092095 0.000000 11 H 2.951315 2.127305 2.497540 1.090225 1.747511 12 C 4.186477 2.537237 2.756555 1.522833 2.163467 13 H 4.723784 2.803758 2.577143 2.167442 3.072432 14 H 4.477655 2.807023 3.103483 2.174735 2.539731 15 H 4.835133 3.481092 3.760543 2.164832 2.496265 16 O 1.994077 2.430615 2.657163 2.951706 3.331259 17 O 3.148034 2.825752 2.509479 3.477500 4.161282 18 O 2.828342 1.419851 1.958927 2.453998 2.756142 19 O 2.655089 2.315208 3.205678 2.886920 2.609260 20 H 3.421420 2.801729 3.634166 2.980753 2.630650 11 12 13 14 15 11 H 0.000000 12 C 2.153886 0.000000 13 H 2.504753 1.090798 0.000000 14 H 3.070208 1.090370 1.757837 0.000000 15 H 2.497589 1.089190 1.762387 1.763097 0.000000 16 O 2.544120 4.326278 4.466052 4.968889 4.959394 17 O 2.994211 4.564826 4.385500 5.259534 5.263247 18 O 3.363708 2.966699 3.319605 2.676576 3.967534 19 O 3.846366 3.552146 4.236053 3.139564 4.331539 20 H 4.033296 3.272871 4.056238 2.642650 3.938851 16 17 18 19 20 16 O 0.000000 17 O 1.300587 0.000000 18 O 3.680925 4.069633 0.000000 19 O 4.178773 4.916463 1.428211 0.000000 20 H 4.863579 5.564908 1.875509 0.962268 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 1.231726 2.327150 -0.334592 2 6 0 1.798616 1.400227 -0.291480 3 1 0 2.027279 1.082832 -1.307497 4 1 0 2.730630 1.582080 0.241425 5 6 0 0.987027 0.347180 0.426526 6 1 0 0.764122 0.654072 1.447668 7 6 0 -0.306704 -0.050144 -0.295575 8 1 0 -0.030140 -0.481204 -1.261729 9 6 0 -1.155691 -1.037840 0.491527 10 1 0 -1.434729 -0.583204 1.444478 11 1 0 -0.531984 -1.899047 0.732157 12 6 0 -2.395075 -1.490821 -0.268576 13 1 0 -2.121743 -1.985610 -1.201482 14 1 0 -3.039690 -0.648937 -0.522758 15 1 0 -2.978387 -2.193867 0.324557 16 8 0 1.786614 -0.855829 0.640790 17 8 0 2.164395 -1.409082 -0.473984 18 8 0 -1.026764 1.106860 -0.694113 19 8 0 -1.403261 1.838387 0.473323 20 1 0 -2.353992 1.691437 0.495118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0651862 1.2708677 0.8979904 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5723930532 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5598426547 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 -0.000114 -0.000694 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863066979 A.U. after 15 cycles NFock= 15 Conv=0.31D-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 -0.000008308 -0.000027639 0.000016109 2 6 0.000002700 0.000074059 -0.000004492 3 1 -0.000025260 -0.000030633 0.000073867 4 1 -0.000009052 0.000003832 -0.000004178 5 6 0.000015747 -0.000103470 -0.000079662 6 1 -0.000062437 0.000038950 -0.000108427 7 6 -0.000100121 -0.000143719 0.000172995 8 1 -0.000055391 0.000050332 0.000140917 9 6 -0.000038334 0.000048030 0.000030165 10 1 0.000005596 -0.000005592 -0.000126323 11 1 -0.000023234 -0.000030076 -0.000059634 12 6 0.000088226 0.000048581 0.000051255 13 1 -0.000000502 0.000023196 -0.000003926 14 1 0.000019936 -0.000039294 0.000010597 15 1 0.000028904 0.000014758 0.000007643 16 8 -0.000106595 0.000308767 0.000535031 17 8 0.000268299 -0.000368653 -0.000529869 18 8 -0.000072090 0.000071164 -0.000339022 19 8 -0.000052875 0.000171349 0.000323776 20 1 0.000124791 -0.000103943 -0.000106824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535031 RMS 0.000150448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692087 RMS 0.000101568 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= -1.34D-05 DEPred=-1.56D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 8.4853D-01 1.5183D-01 Trust test= 8.64D-01 RLast= 5.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00217 0.00314 0.00332 0.00501 0.00651 Eigenvalues --- 0.00691 0.01233 0.03416 0.03715 0.04098 Eigenvalues --- 0.04616 0.04650 0.04842 0.05432 0.05508 Eigenvalues --- 0.05719 0.05846 0.07648 0.07846 0.08365 Eigenvalues --- 0.12242 0.15467 0.15998 0.16000 0.16000 Eigenvalues --- 0.16028 0.16082 0.16401 0.17331 0.17498 Eigenvalues --- 0.19562 0.20536 0.21982 0.26445 0.27633 Eigenvalues --- 0.28862 0.29397 0.29897 0.31494 0.33699 Eigenvalues --- 0.34012 0.34046 0.34088 0.34154 0.34218 Eigenvalues --- 0.34264 0.34368 0.34437 0.35126 0.35759 Eigenvalues --- 0.37237 0.45005 0.51571 0.57823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.71191779D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87800 0.11226 0.00974 Iteration 1 RMS(Cart)= 0.00285702 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05486 -0.00002 -0.00008 0.00012 0.00004 2.05490 R2 2.05739 -0.00006 -0.00009 0.00002 -0.00007 2.05732 R3 2.05773 -0.00001 -0.00008 0.00015 0.00007 2.05780 R4 2.85537 -0.00005 -0.00008 0.00001 -0.00007 2.85530 R5 2.05850 -0.00008 -0.00004 -0.00011 -0.00015 2.05835 R6 2.89877 -0.00001 -0.00008 0.00012 0.00004 2.89880 R7 2.75957 0.00014 0.00009 0.00027 0.00036 2.75992 R8 2.06643 -0.00016 -0.00005 -0.00029 -0.00035 2.06608 R9 2.87577 -0.00013 -0.00009 -0.00023 -0.00032 2.87545 R10 2.68313 0.00015 -0.00009 0.00062 0.00053 2.68366 R11 2.06376 -0.00011 -0.00013 -0.00002 -0.00015 2.06361 R12 2.06023 0.00000 -0.00007 0.00014 0.00007 2.06030 R13 2.87774 -0.00016 -0.00007 -0.00032 -0.00039 2.87735 R14 2.06131 -0.00001 -0.00008 0.00014 0.00007 2.06138 R15 2.06050 -0.00004 -0.00010 0.00012 0.00001 2.06051 R16 2.05827 -0.00002 -0.00008 0.00011 0.00004 2.05831 R17 2.45775 0.00069 -0.00020 0.00152 0.00132 2.45907 R18 2.69893 0.00019 0.00015 0.00040 0.00055 2.69948 R19 1.81842 -0.00011 -0.00023 0.00033 0.00010 1.81852 A1 1.89759 0.00005 0.00000 0.00026 0.00025 1.89784 A2 1.89997 0.00001 -0.00002 0.00015 0.00013 1.90010 A3 1.91017 -0.00003 0.00000 -0.00012 -0.00012 1.91005 A4 1.90248 0.00002 0.00002 0.00006 0.00008 1.90256 A5 1.93167 -0.00007 -0.00004 -0.00033 -0.00038 1.93129 A6 1.92151 0.00002 0.00005 0.00000 0.00005 1.92156 A7 1.93801 0.00002 -0.00008 -0.00048 -0.00056 1.93745 A8 1.99306 -0.00003 0.00017 -0.00033 -0.00016 1.99290 A9 1.92810 -0.00007 0.00004 0.00016 0.00019 1.92830 A10 1.91949 -0.00008 -0.00011 -0.00092 -0.00104 1.91846 A11 1.77889 0.00000 -0.00005 0.00030 0.00025 1.77914 A12 1.89387 0.00017 0.00001 0.00139 0.00140 1.89528 A13 1.88044 0.00001 -0.00020 0.00042 0.00023 1.88066 A14 1.97703 0.00006 0.00013 0.00004 0.00016 1.97719 A15 1.92707 -0.00008 0.00011 -0.00055 -0.00044 1.92663 A16 1.92009 -0.00004 0.00002 -0.00031 -0.00030 1.91979 A17 1.77367 0.00002 -0.00008 0.00018 0.00010 1.77377 A18 1.97266 0.00003 -0.00002 0.00026 0.00024 1.97290 A19 1.90041 -0.00001 -0.00020 0.00036 0.00016 1.90057 A20 1.88356 0.00001 0.00006 -0.00010 -0.00004 1.88353 A21 1.97028 0.00000 0.00004 -0.00020 -0.00016 1.97012 A22 1.85712 0.00003 0.00015 0.00023 0.00038 1.85750 A23 1.92989 0.00000 -0.00006 0.00008 0.00002 1.92991 A24 1.91856 -0.00003 0.00002 -0.00035 -0.00033 1.91823 A25 1.93679 0.00000 0.00001 0.00000 0.00001 1.93680 A26 1.94748 0.00001 -0.00020 0.00048 0.00028 1.94776 A27 1.93484 -0.00004 0.00010 -0.00042 -0.00032 1.93452 A28 1.87444 -0.00001 0.00012 -0.00029 -0.00017 1.87427 A29 1.88299 0.00002 -0.00002 0.00018 0.00016 1.88315 A30 1.88464 0.00001 -0.00001 0.00005 0.00004 1.88468 A31 1.96462 0.00025 0.00035 0.00010 0.00045 1.96507 A32 1.89824 -0.00023 -0.00015 -0.00031 -0.00047 1.89778 A33 1.77292 -0.00028 -0.00024 -0.00099 -0.00124 1.77168 D1 -1.06139 0.00002 0.00007 -0.00021 -0.00014 -1.06153 D2 1.12098 -0.00009 -0.00002 -0.00210 -0.00212 1.11886 D3 -3.02185 0.00005 0.00015 -0.00039 -0.00023 -3.02209 D4 3.13075 0.00002 0.00011 -0.00024 -0.00014 3.13062 D5 -0.97006 -0.00009 0.00002 -0.00214 -0.00212 -0.97218 D6 1.17029 0.00005 0.00019 -0.00042 -0.00023 1.17006 D7 1.02630 0.00003 0.00008 -0.00010 -0.00002 1.02628 D8 -3.07451 -0.00009 -0.00001 -0.00200 -0.00200 -3.07651 D9 -0.93415 0.00006 0.00016 -0.00028 -0.00012 -0.93427 D10 1.08474 0.00002 0.00065 -0.00210 -0.00144 1.08329 D11 -3.07049 0.00001 0.00062 -0.00217 -0.00156 -3.07205 D12 -0.83807 0.00004 0.00079 -0.00225 -0.00147 -0.83953 D13 -3.00630 -0.00004 0.00058 -0.00374 -0.00316 -3.00946 D14 -0.87835 -0.00005 0.00054 -0.00381 -0.00327 -0.88162 D15 1.35408 -0.00003 0.00072 -0.00390 -0.00318 1.35090 D16 -1.07416 0.00000 0.00048 -0.00313 -0.00266 -1.07681 D17 1.05380 -0.00001 0.00044 -0.00321 -0.00277 1.05103 D18 -2.99696 0.00002 0.00061 -0.00329 -0.00268 -2.99964 D19 -1.08876 0.00000 0.00017 0.00086 0.00103 -1.08773 D20 3.13378 0.00001 0.00027 0.00119 0.00146 3.13524 D21 1.10855 0.00003 0.00042 0.00153 0.00195 1.11049 D22 1.05195 -0.00001 0.00117 -0.00308 -0.00191 1.05004 D23 -0.95708 -0.00005 0.00107 -0.00349 -0.00242 -0.95950 D24 -3.08096 -0.00001 0.00097 -0.00285 -0.00188 -3.08284 D25 -3.12560 0.00002 0.00102 -0.00274 -0.00172 -3.12732 D26 1.14856 -0.00002 0.00091 -0.00315 -0.00224 1.14632 D27 -0.97532 0.00001 0.00082 -0.00251 -0.00169 -0.97701 D28 -1.15656 0.00003 0.00093 -0.00257 -0.00165 -1.15821 D29 3.11759 -0.00001 0.00082 -0.00298 -0.00216 3.11543 D30 0.99371 0.00002 0.00072 -0.00234 -0.00161 0.99210 D31 -1.09394 -0.00003 0.00017 -0.00072 -0.00055 -1.09450 D32 -3.08555 -0.00001 0.00038 -0.00107 -0.00069 -3.08623 D33 1.14087 0.00002 0.00042 -0.00092 -0.00050 1.14037 D34 1.05147 0.00000 0.00022 -0.00190 -0.00169 1.04978 D35 -1.03826 0.00000 0.00019 -0.00185 -0.00167 -1.03993 D36 -3.13959 0.00000 0.00026 -0.00195 -0.00169 -3.14129 D37 -3.09790 -0.00002 -0.00006 -0.00152 -0.00158 -3.09947 D38 1.09556 -0.00002 -0.00009 -0.00146 -0.00156 1.09400 D39 -1.00577 -0.00001 -0.00002 -0.00156 -0.00158 -1.00735 D40 -1.05254 0.00000 0.00010 -0.00140 -0.00130 -1.05384 D41 3.14092 0.00000 0.00007 -0.00135 -0.00128 3.13964 D42 1.03959 0.00001 0.00014 -0.00145 -0.00130 1.03828 D43 -1.90663 0.00007 0.00415 0.00135 0.00550 -1.90113 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.010692 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-1.893993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.235489 2.320044 -0.372210 2 6 0 1.800894 1.394131 -0.298311 3 1 0 2.043586 1.051433 -1.302751 4 1 0 2.725443 1.588357 0.243238 5 6 0 0.978059 0.359554 0.433536 6 1 0 0.741268 0.691975 1.443414 7 6 0 -0.307014 -0.052222 -0.295933 8 1 0 -0.019154 -0.504780 -1.248657 9 6 0 -1.167211 -1.021387 0.501641 10 1 0 -1.456163 -0.546570 1.441615 11 1 0 -0.548430 -1.878967 0.766861 12 6 0 -2.398595 -1.487326 -0.263203 13 1 0 -2.115670 -2.000510 -1.183265 14 1 0 -3.039230 -0.649864 -0.540992 15 1 0 -2.989332 -2.177937 0.337185 16 8 0 1.773081 -0.838747 0.688572 17 8 0 2.167530 -1.419491 -0.407099 18 8 0 -1.020120 1.097075 -0.728800 19 8 0 -1.410469 1.853812 0.418194 20 1 0 -2.360905 1.703748 0.432890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087409 0.000000 3 H 1.768700 1.088688 0.000000 4 H 1.770340 1.088940 1.772934 0.000000 5 C 2.135185 1.510962 2.151450 2.144650 0.000000 6 H 2.488243 2.156255 3.060501 2.486136 1.089233 7 C 2.830685 2.556407 2.785150 3.489699 1.533980 8 H 3.212773 2.796711 2.584497 3.760290 2.138055 9 C 4.207343 3.909514 4.226302 4.693644 2.552219 10 H 4.330407 4.171581 4.725823 4.845601 2.786166 11 H 4.702291 4.167384 4.425956 4.797371 2.729881 12 C 5.264457 5.093107 5.221009 5.997673 3.911292 13 H 5.527681 5.257966 5.160238 6.192839 4.213681 14 H 5.207884 5.259621 5.413845 6.233467 4.255261 15 H 6.211617 6.009142 6.200685 6.844885 4.710450 16 O 3.375237 2.441405 2.758862 2.645024 1.460489 17 O 3.854093 2.839494 2.631163 3.127516 2.299240 18 O 2.590478 2.869091 3.117338 3.900700 2.426455 19 O 2.800572 3.322279 3.941569 4.148114 2.817465 20 H 3.736583 4.236872 4.778861 5.091190 3.599381 6 7 8 9 10 6 H 0.000000 7 C 2.162880 0.000000 8 H 3.042648 1.093323 0.000000 9 C 2.732186 1.521625 2.156028 0.000000 10 H 2.522440 2.141027 3.050295 1.092015 0.000000 11 H 2.954791 2.127160 2.496164 1.090264 1.747729 12 C 4.185766 2.536791 2.756493 1.522627 2.163240 13 H 4.723454 2.802575 2.576212 2.167294 3.072277 14 H 4.475552 2.807532 3.105269 2.174757 2.539193 15 H 4.835031 3.480565 3.759828 2.164435 2.496344 16 O 1.994376 2.432009 2.660169 2.951884 3.328733 17 O 3.149112 2.829337 2.515254 3.479194 4.160635 18 O 2.825794 1.420133 1.959112 2.454282 2.757246 19 O 2.651587 2.315288 3.205792 2.886677 2.609849 20 H 3.415893 2.798765 3.631665 2.975902 2.626788 11 12 13 14 15 11 H 0.000000 12 C 2.153492 0.000000 13 H 2.504796 1.090834 0.000000 14 H 3.070059 1.090377 1.757761 0.000000 15 H 2.496399 1.089211 1.762536 1.763148 0.000000 16 O 2.545113 4.327749 4.469436 4.970498 4.959585 17 O 2.994284 4.568895 4.391562 5.265036 5.265209 18 O 3.363974 2.965822 3.316897 2.676542 3.967345 19 O 3.846859 3.550197 4.232940 3.137083 4.330632 20 H 4.028952 3.266331 4.048904 2.635917 3.933390 16 17 18 19 20 16 O 0.000000 17 O 1.301286 0.000000 18 O 3.682163 4.074028 0.000000 19 O 4.178274 4.919115 1.428502 0.000000 20 H 4.859990 5.564793 1.874908 0.962322 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 1.228686 2.327269 -0.338525 2 6 0 1.797162 1.401385 -0.293438 3 1 0 2.027312 1.082514 -1.308620 4 1 0 2.728356 1.585525 0.240191 5 6 0 0.986494 0.348101 0.425183 6 1 0 0.762341 0.656588 1.445486 7 6 0 -0.307178 -0.050152 -0.296552 8 1 0 -0.030926 -0.479924 -1.263162 9 6 0 -1.154485 -1.039651 0.489772 10 1 0 -1.432051 -0.587335 1.444163 11 1 0 -0.530261 -1.901482 0.726982 12 6 0 -2.394817 -1.491098 -0.269283 13 1 0 -2.122926 -1.982246 -1.204573 14 1 0 -3.041013 -0.649149 -0.519231 15 1 0 -2.975946 -2.196879 0.322784 16 8 0 1.787596 -0.853664 0.642039 17 8 0 2.168830 -1.408021 -0.471826 18 8 0 -1.028615 1.106926 -0.693388 19 8 0 -1.405478 1.836060 0.475782 20 1 0 -2.355285 1.683210 0.499560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662888 1.2696613 0.8976147 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5123659745 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4998095167 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000007 -0.000472 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863068970 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016188 -0.000041392 0.000007742 2 6 0.000034151 0.000029098 -0.000009784 3 1 -0.000000684 0.000002010 0.000035575 4 1 -0.000032711 0.000001647 -0.000024892 5 6 0.000058045 -0.000066134 -0.000047210 6 1 -0.000014356 -0.000017014 -0.000014788 7 6 0.000056119 -0.000111896 0.000095918 8 1 -0.000023280 0.000004644 0.000010466 9 6 0.000000655 0.000031449 0.000014684 10 1 0.000007010 -0.000012904 -0.000062148 11 1 -0.000018240 0.000023099 -0.000030172 12 6 -0.000010281 -0.000011629 0.000015807 13 1 -0.000013086 0.000019570 0.000021269 14 1 0.000017549 -0.000039933 0.000013654 15 1 0.000012293 0.000019180 -0.000027422 16 8 -0.000070417 0.000130386 0.000031553 17 8 -0.000032950 0.000011053 -0.000030337 18 8 0.000049007 -0.000012784 -0.000078468 19 8 -0.000178063 0.000021360 0.000077057 20 1 0.000143050 0.000020191 0.000001493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178063 RMS 0.000049671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171701 RMS 0.000033103 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= -1.99D-06 DEPred=-1.89D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4853D-01 3.9695D-02 Trust test= 1.05D+00 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00303 0.00333 0.00496 0.00673 Eigenvalues --- 0.00694 0.01221 0.03398 0.03734 0.04168 Eigenvalues --- 0.04602 0.04652 0.04813 0.05431 0.05509 Eigenvalues --- 0.05721 0.05847 0.07637 0.07848 0.08360 Eigenvalues --- 0.12240 0.15394 0.15955 0.16000 0.16001 Eigenvalues --- 0.16031 0.16119 0.16364 0.16944 0.17654 Eigenvalues --- 0.19740 0.20467 0.22111 0.25888 0.27676 Eigenvalues --- 0.28983 0.29644 0.29798 0.31364 0.33681 Eigenvalues --- 0.34004 0.34037 0.34086 0.34150 0.34205 Eigenvalues --- 0.34278 0.34382 0.34446 0.35416 0.36572 Eigenvalues --- 0.37188 0.45345 0.53832 0.58419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.90621281D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04630 -0.04176 -0.00015 -0.00438 Iteration 1 RMS(Cart)= 0.00229145 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 -0.00004 0.00001 -0.00011 -0.00010 2.05481 R2 2.05732 -0.00003 0.00001 -0.00009 -0.00008 2.05724 R3 2.05780 -0.00004 0.00001 -0.00009 -0.00008 2.05772 R4 2.85530 0.00000 0.00001 0.00003 0.00004 2.85534 R5 2.05835 -0.00002 0.00000 -0.00006 -0.00006 2.05830 R6 2.89880 -0.00005 0.00002 -0.00012 -0.00010 2.89871 R7 2.75992 -0.00017 0.00001 -0.00048 -0.00047 2.75945 R8 2.06608 -0.00002 -0.00001 -0.00009 -0.00010 2.06598 R9 2.87545 -0.00005 0.00001 -0.00016 -0.00015 2.87530 R10 2.68366 0.00002 0.00002 0.00017 0.00019 2.68385 R11 2.06361 -0.00006 0.00001 -0.00018 -0.00017 2.06344 R12 2.06030 -0.00004 0.00001 -0.00008 -0.00007 2.06023 R13 2.87735 -0.00001 0.00000 -0.00006 -0.00007 2.87728 R14 2.06138 -0.00003 0.00001 -0.00006 -0.00005 2.06132 R15 2.06051 -0.00004 0.00001 -0.00010 -0.00009 2.06042 R16 2.05831 -0.00003 0.00001 -0.00008 -0.00007 2.05824 R17 2.45907 0.00001 0.00007 0.00025 0.00032 2.45939 R18 2.69948 0.00010 -0.00001 0.00030 0.00030 2.69977 R19 1.81852 -0.00014 0.00003 -0.00021 -0.00019 1.81834 A1 1.89784 0.00001 0.00001 0.00010 0.00011 1.89795 A2 1.90010 0.00000 0.00000 0.00000 0.00001 1.90011 A3 1.91005 -0.00001 0.00000 -0.00010 -0.00010 1.90995 A4 1.90256 0.00000 0.00000 -0.00003 -0.00003 1.90253 A5 1.93129 -0.00001 -0.00001 -0.00009 -0.00010 1.93120 A6 1.92156 0.00002 0.00000 0.00011 0.00011 1.92167 A7 1.93745 0.00000 -0.00002 0.00006 0.00004 1.93748 A8 1.99290 0.00002 -0.00002 0.00007 0.00005 1.99296 A9 1.92830 0.00000 0.00001 0.00003 0.00004 1.92833 A10 1.91846 -0.00001 -0.00004 -0.00028 -0.00032 1.91814 A11 1.77914 0.00001 0.00002 0.00004 0.00005 1.77919 A12 1.89528 -0.00002 0.00006 0.00008 0.00014 1.89542 A13 1.88066 0.00000 0.00003 0.00019 0.00022 1.88088 A14 1.97719 0.00006 0.00000 0.00031 0.00031 1.97751 A15 1.92663 -0.00005 -0.00004 -0.00037 -0.00041 1.92622 A16 1.91979 -0.00003 -0.00001 -0.00020 -0.00021 1.91958 A17 1.77377 0.00001 0.00001 -0.00001 -0.00001 1.77377 A18 1.97290 0.00000 0.00001 0.00006 0.00007 1.97297 A19 1.90057 -0.00001 0.00002 0.00007 0.00010 1.90066 A20 1.88353 -0.00002 -0.00001 -0.00018 -0.00019 1.88333 A21 1.97012 0.00004 0.00000 0.00015 0.00014 1.97026 A22 1.85750 0.00002 0.00000 0.00019 0.00019 1.85769 A23 1.92991 -0.00002 0.00000 -0.00003 -0.00002 1.92989 A24 1.91823 -0.00001 -0.00002 -0.00019 -0.00021 1.91802 A25 1.93680 0.00000 0.00000 0.00003 0.00003 1.93683 A26 1.94776 0.00001 0.00003 0.00013 0.00016 1.94791 A27 1.93452 0.00001 -0.00002 0.00004 0.00002 1.93454 A28 1.87427 -0.00001 -0.00002 -0.00013 -0.00015 1.87412 A29 1.88315 -0.00001 0.00001 0.00000 0.00001 1.88316 A30 1.88468 -0.00001 0.00000 -0.00008 -0.00008 1.88460 A31 1.96507 -0.00010 0.00001 -0.00034 -0.00033 1.96474 A32 1.89778 -0.00001 -0.00003 0.00005 0.00002 1.89780 A33 1.77168 0.00000 -0.00004 0.00003 0.00000 1.77168 D1 -1.06153 0.00000 -0.00001 -0.00058 -0.00059 -1.06212 D2 1.11886 0.00000 -0.00009 -0.00085 -0.00095 1.11792 D3 -3.02209 -0.00001 -0.00002 -0.00068 -0.00070 -3.02278 D4 3.13062 0.00000 -0.00001 -0.00060 -0.00060 3.13001 D5 -0.97218 0.00000 -0.00010 -0.00086 -0.00096 -0.97314 D6 1.17006 -0.00001 -0.00002 -0.00069 -0.00071 1.16935 D7 1.02628 0.00000 0.00000 -0.00057 -0.00058 1.02571 D8 -3.07651 0.00000 -0.00009 -0.00084 -0.00093 -3.07744 D9 -0.93427 -0.00001 -0.00002 -0.00067 -0.00068 -0.93496 D10 1.08329 -0.00001 -0.00012 -0.00248 -0.00260 1.08070 D11 -3.07205 -0.00001 -0.00011 -0.00240 -0.00251 -3.07456 D12 -0.83953 0.00000 -0.00013 -0.00238 -0.00251 -0.84204 D13 -3.00946 0.00000 -0.00020 -0.00257 -0.00277 -3.01223 D14 -0.88162 0.00000 -0.00019 -0.00249 -0.00268 -0.88430 D15 1.35090 0.00001 -0.00020 -0.00247 -0.00268 1.34822 D16 -1.07681 -0.00001 -0.00017 -0.00262 -0.00279 -1.07960 D17 1.05103 -0.00001 -0.00015 -0.00255 -0.00270 1.04833 D18 -2.99964 0.00000 -0.00017 -0.00253 -0.00270 -3.00234 D19 -1.08773 -0.00002 0.00002 -0.00249 -0.00247 -1.09020 D20 3.13524 -0.00003 0.00003 -0.00259 -0.00256 3.13268 D21 1.11049 0.00000 0.00004 -0.00232 -0.00228 1.10822 D22 1.05004 -0.00001 -0.00019 -0.00114 -0.00133 1.04871 D23 -0.95950 -0.00002 -0.00020 -0.00130 -0.00150 -0.96100 D24 -3.08284 -0.00001 -0.00017 -0.00102 -0.00119 -3.08403 D25 -3.12732 0.00001 -0.00015 -0.00083 -0.00099 -3.12830 D26 1.14632 0.00000 -0.00016 -0.00099 -0.00116 1.14516 D27 -0.97701 0.00001 -0.00013 -0.00072 -0.00085 -0.97786 D28 -1.15821 0.00001 -0.00015 -0.00094 -0.00108 -1.15929 D29 3.11543 0.00000 -0.00016 -0.00110 -0.00126 3.11418 D30 0.99210 0.00001 -0.00013 -0.00082 -0.00095 0.99115 D31 -1.09450 -0.00002 -0.00005 -0.00087 -0.00091 -1.09541 D32 -3.08623 -0.00001 -0.00007 -0.00093 -0.00100 -3.08723 D33 1.14037 0.00001 -0.00007 -0.00071 -0.00078 1.13959 D34 1.04978 -0.00001 -0.00010 -0.00151 -0.00161 1.04817 D35 -1.03993 -0.00001 -0.00010 -0.00145 -0.00155 -1.04148 D36 -3.14129 -0.00001 -0.00010 -0.00146 -0.00157 3.14033 D37 -3.09947 0.00000 -0.00007 -0.00133 -0.00140 -3.10088 D38 1.09400 0.00000 -0.00007 -0.00128 -0.00134 1.09266 D39 -1.00735 0.00000 -0.00007 -0.00129 -0.00136 -1.00871 D40 -1.05384 0.00000 -0.00008 -0.00124 -0.00131 -1.05515 D41 3.13964 0.00000 -0.00007 -0.00118 -0.00125 3.13839 D42 1.03828 0.00000 -0.00008 -0.00119 -0.00127 1.03702 D43 -1.90113 0.00001 0.00055 0.00109 0.00164 -1.89949 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007068 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-3.246910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.236479 2.319391 -0.375950 2 6 0 1.801803 1.393701 -0.299455 3 1 0 2.045659 1.048783 -1.302805 4 1 0 2.725703 1.589092 0.242702 5 6 0 0.978009 0.360702 0.433583 6 1 0 0.740487 0.694974 1.442646 7 6 0 -0.306827 -0.051630 -0.295882 8 1 0 -0.019023 -0.503464 -1.248905 9 6 0 -1.166501 -1.021742 0.500954 10 1 0 -1.454733 -0.548310 1.441743 11 1 0 -0.547529 -1.879721 0.764278 12 6 0 -2.398433 -1.486750 -0.263502 13 1 0 -2.116284 -1.997370 -1.185195 14 1 0 -3.040151 -0.649256 -0.538487 15 1 0 -2.987870 -2.179305 0.335858 16 8 0 1.772198 -0.837278 0.691278 17 8 0 2.164618 -1.421516 -0.403462 18 8 0 -1.020446 1.097786 -0.727913 19 8 0 -1.412032 1.853078 0.419806 20 1 0 -2.362071 1.701162 0.434632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087357 0.000000 3 H 1.768694 1.088644 0.000000 4 H 1.770270 1.088899 1.772846 0.000000 5 C 2.135092 1.510983 2.151366 2.144718 0.000000 6 H 2.488379 2.156277 3.060418 2.486040 1.089203 7 C 2.830185 2.556427 2.785497 3.489740 1.533930 8 H 3.210428 2.795729 2.583658 3.759947 2.138135 9 C 4.207902 3.909712 4.225942 4.693868 2.552373 10 H 4.332475 4.172314 4.726097 4.845847 2.785843 11 H 4.702696 4.167275 4.424205 4.797786 2.730589 12 C 5.264213 5.093160 5.221018 5.997817 3.911440 13 H 5.525425 5.256930 5.158939 6.192450 4.213739 14 H 5.208536 5.260735 5.415993 6.234222 4.255648 15 H 6.212090 6.009240 6.200176 6.845028 4.710560 16 O 3.374986 2.441249 2.758328 2.645309 1.460239 17 O 3.854424 2.840405 2.631604 3.129872 2.298910 18 O 2.590349 2.869884 3.119921 3.900912 2.426147 19 O 2.804512 3.325222 3.945872 4.149928 2.817742 20 H 3.740163 4.239253 4.782507 5.092626 3.599023 6 7 8 9 10 6 H 0.000000 7 C 2.162583 0.000000 8 H 3.042624 1.093270 0.000000 9 C 2.733221 1.521546 2.155765 0.000000 10 H 2.522844 2.140962 3.050059 1.091925 0.000000 11 H 2.957739 2.126921 2.495257 1.090226 1.747751 12 C 4.186129 2.536815 2.756712 1.522591 2.163123 13 H 4.723918 2.801948 2.575717 2.167265 3.072170 14 H 4.474937 2.808393 3.106954 2.174798 2.538710 15 H 4.836021 3.480529 3.759517 2.164393 2.496725 16 O 1.994186 2.431887 2.661619 2.950627 3.325625 17 O 3.148936 2.827756 2.515130 3.474786 4.155354 18 O 2.823911 1.420233 1.959154 2.454352 2.757833 19 O 2.649668 2.315513 3.205988 2.886427 2.610142 20 H 3.413850 2.798206 3.631054 2.974558 2.626339 11 12 13 14 15 11 H 0.000000 12 C 2.153277 0.000000 13 H 2.505051 1.090806 0.000000 14 H 3.069919 1.090328 1.757604 0.000000 15 H 2.495708 1.089175 1.762488 1.763027 0.000000 16 O 2.544239 4.327537 4.470711 4.970551 4.958387 17 O 2.988195 4.565662 4.389628 5.263481 5.260130 18 O 3.363901 2.965527 3.315110 2.677171 3.967580 19 O 3.847052 3.548852 4.230597 3.135406 4.330176 20 H 4.027897 3.263664 4.045169 2.632721 3.931845 16 17 18 19 20 16 O 0.000000 17 O 1.301455 0.000000 18 O 3.682043 4.073915 0.000000 19 O 4.177443 4.918654 1.428659 0.000000 20 H 4.858161 5.562772 1.874975 0.962223 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 1.229829 2.326793 -0.342932 2 6 0 1.798305 1.401079 -0.295671 3 1 0 2.029267 1.080208 -1.309991 4 1 0 2.729049 1.586273 0.238294 5 6 0 0.986994 0.349149 0.424252 6 1 0 0.762468 0.659261 1.443949 7 6 0 -0.306699 -0.049534 -0.297102 8 1 0 -0.030856 -0.478344 -1.264197 9 6 0 -1.153161 -1.040170 0.488545 10 1 0 -1.429649 -0.589486 1.443919 11 1 0 -0.528655 -1.902390 0.723415 12 6 0 -2.394309 -1.490563 -0.269730 13 1 0 -2.123558 -1.978885 -1.206796 14 1 0 -3.041671 -0.648612 -0.516422 15 1 0 -2.973902 -2.198415 0.321303 16 8 0 1.787419 -0.852382 0.643206 17 8 0 2.166245 -1.409990 -0.470054 18 8 0 -1.028824 1.107710 -0.692553 19 8 0 -1.406492 1.835097 0.477635 20 1 0 -2.355884 1.680358 0.501817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662306 1.2700766 0.8978348 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5352517214 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5226928356 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000049 0.000028 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) = -497.863069317 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 0.000002303 -0.000007718 -0.000004144 2 6 0.000008583 -0.000002484 0.000012693 3 1 0.000003497 -0.000005164 -0.000001383 4 1 -0.000015110 0.000002246 -0.000006893 5 6 0.000009502 -0.000062499 0.000001774 6 1 -0.000010287 0.000007205 0.000006415 7 6 0.000015405 -0.000012702 0.000025954 8 1 -0.000014186 0.000004568 -0.000016110 9 6 0.000017608 -0.000002668 0.000010381 10 1 -0.000002199 -0.000001470 -0.000006729 11 1 -0.000015864 0.000013479 -0.000003095 12 6 -0.000008933 0.000000097 -0.000009512 13 1 -0.000003255 0.000002772 0.000009149 14 1 0.000000963 -0.000007219 0.000005799 15 1 0.000006268 0.000006404 -0.000008711 16 8 0.000020239 0.000023699 -0.000106156 17 8 -0.000026130 0.000046176 0.000086583 18 8 0.000008044 -0.000000156 0.000009036 19 8 -0.000036002 -0.000011252 0.000000750 20 1 0.000039552 0.000006688 -0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106156 RMS 0.000023663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101013 RMS 0.000016417 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= -3.47D-07 DEPred=-3.25D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00287 0.00334 0.00480 0.00688 Eigenvalues --- 0.00738 0.01210 0.03362 0.03718 0.04169 Eigenvalues --- 0.04547 0.04682 0.04834 0.05432 0.05511 Eigenvalues --- 0.05721 0.05848 0.07617 0.07894 0.08349 Eigenvalues --- 0.12237 0.14734 0.15880 0.16000 0.16003 Eigenvalues --- 0.16023 0.16121 0.16252 0.16617 0.17823 Eigenvalues --- 0.19670 0.20396 0.22599 0.26638 0.27871 Eigenvalues --- 0.28995 0.29558 0.30006 0.31434 0.33775 Eigenvalues --- 0.33998 0.34043 0.34085 0.34155 0.34171 Eigenvalues --- 0.34250 0.34380 0.34452 0.35198 0.36366 Eigenvalues --- 0.37112 0.45402 0.52617 0.62289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.87906462D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07767 -0.03952 -0.03415 -0.00576 0.00176 Iteration 1 RMS(Cart)= 0.00095589 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05481 -0.00001 -0.00001 -0.00003 -0.00004 2.05477 R2 2.05724 0.00000 -0.00001 0.00001 0.00000 2.05724 R3 2.05772 -0.00002 0.00000 -0.00005 -0.00006 2.05767 R4 2.85534 -0.00001 0.00000 -0.00001 -0.00001 2.85533 R5 2.05830 0.00001 -0.00001 0.00003 0.00002 2.05831 R6 2.89871 -0.00001 -0.00001 -0.00003 -0.00004 2.89867 R7 2.75945 -0.00006 -0.00002 -0.00029 -0.00032 2.75914 R8 2.06598 0.00001 -0.00002 0.00001 -0.00001 2.06597 R9 2.87530 -0.00001 -0.00003 -0.00002 -0.00005 2.87525 R10 2.68385 -0.00001 0.00004 -0.00001 0.00003 2.68388 R11 2.06344 -0.00001 -0.00002 -0.00003 -0.00005 2.06339 R12 2.06023 -0.00002 0.00000 -0.00007 -0.00007 2.06016 R13 2.87728 0.00001 -0.00002 0.00002 0.00000 2.87728 R14 2.06132 -0.00001 0.00000 -0.00003 -0.00003 2.06129 R15 2.06042 -0.00001 -0.00001 -0.00003 -0.00003 2.06039 R16 2.05824 -0.00001 0.00000 -0.00004 -0.00005 2.05819 R17 2.45939 -0.00010 0.00008 -0.00013 -0.00004 2.45935 R18 2.69977 -0.00001 0.00005 -0.00005 0.00000 2.69978 R19 1.81834 -0.00004 -0.00001 -0.00009 -0.00010 1.81824 A1 1.89795 0.00000 0.00002 0.00002 0.00004 1.89799 A2 1.90011 0.00000 0.00001 -0.00001 0.00000 1.90011 A3 1.90995 0.00000 -0.00001 0.00000 -0.00002 1.90993 A4 1.90253 0.00000 0.00000 -0.00001 -0.00001 1.90252 A5 1.93120 0.00000 -0.00002 -0.00004 -0.00007 1.93113 A6 1.92167 0.00000 0.00001 0.00005 0.00005 1.92172 A7 1.93748 0.00001 -0.00002 0.00000 -0.00002 1.93746 A8 1.99296 -0.00001 0.00000 -0.00009 -0.00010 1.99286 A9 1.92833 -0.00003 0.00001 -0.00017 -0.00016 1.92817 A10 1.91814 -0.00001 -0.00006 -0.00018 -0.00024 1.91790 A11 1.77919 0.00000 0.00001 0.00015 0.00016 1.77935 A12 1.89542 0.00004 0.00006 0.00032 0.00039 1.89581 A13 1.88088 0.00001 0.00003 0.00027 0.00030 1.88118 A14 1.97751 0.00003 0.00003 0.00020 0.00023 1.97774 A15 1.92622 -0.00003 -0.00005 -0.00031 -0.00036 1.92585 A16 1.91958 -0.00001 -0.00003 0.00004 0.00001 1.91959 A17 1.77377 0.00000 0.00001 -0.00013 -0.00012 1.77365 A18 1.97297 0.00000 0.00002 -0.00009 -0.00007 1.97290 A19 1.90066 0.00000 0.00002 0.00005 0.00006 1.90073 A20 1.88333 0.00001 -0.00002 0.00004 0.00002 1.88335 A21 1.97026 -0.00001 0.00000 -0.00003 -0.00003 1.97023 A22 1.85769 0.00000 0.00003 0.00003 0.00006 1.85776 A23 1.92989 0.00000 0.00000 -0.00005 -0.00005 1.92983 A24 1.91802 0.00000 -0.00003 -0.00003 -0.00006 1.91796 A25 1.93683 0.00000 0.00000 0.00002 0.00002 1.93686 A26 1.94791 0.00000 0.00002 0.00006 0.00008 1.94800 A27 1.93454 0.00000 -0.00001 0.00001 -0.00001 1.93453 A28 1.87412 0.00000 -0.00002 -0.00002 -0.00004 1.87408 A29 1.88316 0.00000 0.00001 -0.00002 -0.00001 1.88314 A30 1.88460 0.00000 0.00000 -0.00005 -0.00005 1.88455 A31 1.96474 0.00001 -0.00002 -0.00002 -0.00004 1.96471 A32 1.89780 0.00000 -0.00001 0.00000 0.00000 1.89780 A33 1.77168 -0.00001 -0.00004 0.00001 -0.00004 1.77164 D1 -1.06212 0.00000 -0.00005 -0.00063 -0.00068 -1.06280 D2 1.11792 -0.00002 -0.00016 -0.00094 -0.00110 1.11682 D3 -3.02278 0.00001 -0.00007 -0.00071 -0.00078 -3.02356 D4 3.13001 0.00000 -0.00006 -0.00062 -0.00068 3.12933 D5 -0.97314 -0.00001 -0.00016 -0.00093 -0.00109 -0.97423 D6 1.16935 0.00001 -0.00007 -0.00070 -0.00077 1.16858 D7 1.02571 0.00000 -0.00005 -0.00061 -0.00066 1.02505 D8 -3.07744 -0.00001 -0.00015 -0.00092 -0.00107 -3.07851 D9 -0.93496 0.00001 -0.00006 -0.00069 -0.00075 -0.93571 D10 1.08070 -0.00001 -0.00026 -0.00019 -0.00045 1.08024 D11 -3.07456 0.00000 -0.00027 0.00019 -0.00008 -3.07464 D12 -0.84204 0.00000 -0.00026 -0.00003 -0.00030 -0.84234 D13 -3.01223 -0.00001 -0.00034 -0.00041 -0.00075 -3.01297 D14 -0.88430 0.00000 -0.00034 -0.00003 -0.00037 -0.88467 D15 1.34822 0.00000 -0.00034 -0.00025 -0.00059 1.34763 D16 -1.07960 0.00001 -0.00032 -0.00016 -0.00048 -1.08008 D17 1.04833 0.00002 -0.00033 0.00022 -0.00010 1.04823 D18 -3.00234 0.00001 -0.00032 0.00000 -0.00032 -3.00266 D19 -1.09020 0.00001 -0.00015 0.00004 -0.00010 -1.09030 D20 3.13268 0.00000 -0.00014 0.00004 -0.00010 3.13258 D21 1.10822 0.00000 -0.00010 0.00004 -0.00006 1.10815 D22 1.04871 -0.00001 -0.00019 -0.00092 -0.00110 1.04761 D23 -0.96100 -0.00002 -0.00022 -0.00100 -0.00122 -0.96222 D24 -3.08403 -0.00002 -0.00017 -0.00097 -0.00114 -3.08517 D25 -3.12830 0.00001 -0.00016 -0.00040 -0.00056 -3.12886 D26 1.14516 0.00001 -0.00019 -0.00048 -0.00068 1.14449 D27 -0.97786 0.00001 -0.00015 -0.00045 -0.00060 -0.97846 D28 -1.15929 0.00001 -0.00016 -0.00058 -0.00074 -1.16003 D29 3.11418 0.00000 -0.00019 -0.00066 -0.00086 3.11332 D30 0.99115 0.00000 -0.00015 -0.00063 -0.00078 0.99037 D31 -1.09541 -0.00001 -0.00009 -0.00022 -0.00031 -1.09572 D32 -3.08723 0.00000 -0.00010 -0.00034 -0.00045 -3.08768 D33 1.13959 0.00001 -0.00008 -0.00028 -0.00036 1.13923 D34 1.04817 0.00000 -0.00019 -0.00061 -0.00080 1.04737 D35 -1.04148 0.00000 -0.00018 -0.00063 -0.00082 -1.04230 D36 3.14033 0.00000 -0.00019 -0.00062 -0.00080 3.13953 D37 -3.10088 0.00000 -0.00017 -0.00061 -0.00077 -3.10165 D38 1.09266 0.00000 -0.00016 -0.00063 -0.00079 1.09187 D39 -1.00871 0.00000 -0.00017 -0.00061 -0.00078 -1.00949 D40 -1.05515 0.00000 -0.00015 -0.00061 -0.00076 -1.05591 D41 3.13839 0.00000 -0.00014 -0.00064 -0.00078 3.13760 D42 1.03702 0.00000 -0.00015 -0.00062 -0.00077 1.03625 D43 -1.89949 -0.00001 -0.00003 -0.00047 -0.00050 -1.89998 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003308 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-8.319149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.235780 2.318797 -0.377464 2 6 0 1.801731 1.393621 -0.299689 3 1 0 2.046600 1.047916 -1.302519 4 1 0 2.725056 1.590201 0.242957 5 6 0 0.978117 0.360682 0.433627 6 1 0 0.740135 0.695418 1.442438 7 6 0 -0.306549 -0.052042 -0.295874 8 1 0 -0.018891 -0.503700 -1.249019 9 6 0 -1.166325 -1.022160 0.500791 10 1 0 -1.453957 -0.549172 1.441955 11 1 0 -0.547717 -1.880608 0.763283 12 6 0 -2.398822 -1.486104 -0.263400 13 1 0 -2.117380 -1.995620 -1.185899 14 1 0 -3.040696 -0.648280 -0.536943 15 1 0 -2.987905 -2.179320 0.335498 16 8 0 1.772761 -0.836651 0.691980 17 8 0 2.165566 -1.421198 -0.402430 18 8 0 -1.020143 1.097468 -0.727753 19 8 0 -1.412133 1.852355 0.420096 20 1 0 -2.362172 1.700722 0.434290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087336 0.000000 3 H 1.768699 1.088642 0.000000 4 H 1.770231 1.088870 1.772815 0.000000 5 C 2.135058 1.510978 2.151314 2.144730 0.000000 6 H 2.488587 2.156265 3.060375 2.485820 1.089212 7 C 2.829543 2.556325 2.785777 3.489689 1.533910 8 H 3.209408 2.795660 2.583917 3.760274 2.138335 9 C 4.207545 3.909747 4.226113 4.694013 2.552527 10 H 4.332461 4.172202 4.726175 4.845479 2.785596 11 H 4.702890 4.167780 4.424282 4.798781 2.731342 12 C 5.263138 5.093013 5.221380 5.997848 3.911545 13 H 5.523716 5.256591 5.159016 6.192651 4.213921 14 H 5.207420 5.260679 5.416989 6.234015 4.255687 15 H 6.211352 6.009159 6.200355 6.845129 4.710688 16 O 3.374746 2.440975 2.757645 2.645392 1.460072 17 O 3.853918 2.840095 2.630749 3.130188 2.298722 18 O 2.589119 2.869481 3.120533 3.900203 2.425841 19 O 2.804481 3.325274 3.946816 4.149269 2.817546 20 H 3.739816 4.239236 4.783298 5.092025 3.599061 6 7 8 9 10 6 H 0.000000 7 C 2.162399 0.000000 8 H 3.042687 1.093264 0.000000 9 C 2.733380 1.521518 2.155745 0.000000 10 H 2.522508 2.140965 3.050053 1.091898 0.000000 11 H 2.959008 2.126883 2.494973 1.090188 1.747739 12 C 4.185926 2.536769 2.756925 1.522591 2.163064 13 H 4.723900 2.801562 2.575552 2.167268 3.072126 14 H 4.474165 2.808767 3.107935 2.174844 2.538424 15 H 4.836085 3.480462 3.759447 2.164370 2.496924 16 O 1.994176 2.432076 2.662395 2.951133 3.325179 17 O 3.148881 2.827948 2.516022 3.475130 4.154892 18 O 2.823111 1.420250 1.959072 2.454285 2.758124 19 O 2.648763 2.315525 3.205942 2.886134 2.610225 20 H 3.413402 2.798376 3.630974 2.974653 2.627216 11 12 13 14 15 11 H 0.000000 12 C 2.153207 0.000000 13 H 2.505270 1.090789 0.000000 14 H 3.069880 1.090310 1.757549 0.000000 15 H 2.495345 1.089150 1.762445 1.762959 0.000000 16 O 2.545496 4.328584 4.472453 4.971428 4.959212 17 O 2.988620 4.566966 4.391744 5.265041 5.260946 18 O 3.363824 2.965000 3.313762 2.677065 3.967359 19 O 3.847078 3.547680 4.228889 3.133898 4.329506 20 H 4.028202 3.262510 4.043250 2.630874 3.931415 16 17 18 19 20 16 O 0.000000 17 O 1.301431 0.000000 18 O 3.681952 4.074096 0.000000 19 O 4.177107 4.918600 1.428659 0.000000 20 H 4.858223 5.562993 1.874913 0.962169 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 1.229017 2.326265 -0.344355 2 6 0 1.798094 1.401000 -0.296033 3 1 0 2.029959 1.079501 -1.309945 4 1 0 2.728333 1.587231 0.238395 5 6 0 0.986990 0.349038 0.424065 6 1 0 0.762119 0.659449 1.443604 7 6 0 -0.306626 -0.049845 -0.297274 8 1 0 -0.031052 -0.478320 -1.264588 9 6 0 -1.153162 -1.040581 0.488115 10 1 0 -1.428924 -0.590501 1.443952 11 1 0 -0.529049 -1.903323 0.721930 12 6 0 -2.394974 -1.489722 -0.269815 13 1 0 -2.125062 -1.976771 -1.207765 14 1 0 -3.042456 -0.647400 -0.514842 15 1 0 -2.974192 -2.198298 0.320670 16 8 0 1.787840 -0.851939 0.643392 17 8 0 2.166915 -1.409685 -0.469687 18 8 0 -1.028708 1.107595 -0.692293 19 8 0 -1.406622 1.834385 0.478187 20 1 0 -2.356028 1.679986 0.501813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0670775 1.2697513 0.8978243 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5451773183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5326179057 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000007 -0.000017 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) = -497.863069376 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.000003563 0.000004892 -0.000006891 2 6 -0.000004255 0.000010438 0.000002130 3 1 0.000001005 -0.000002255 -0.000005106 4 1 0.000000677 0.000000090 0.000003827 5 6 0.000001719 -0.000015965 0.000007709 6 1 0.000002653 0.000001107 0.000006978 7 6 -0.000000797 0.000018626 0.000004082 8 1 0.000004839 -0.000003585 -0.000009561 9 6 0.000013440 -0.000002266 0.000000383 10 1 -0.000001814 0.000003968 0.000006652 11 1 0.000006480 -0.000004206 0.000006712 12 6 -0.000004039 -0.000000589 -0.000011973 13 1 0.000001509 -0.000004369 -0.000000636 14 1 -0.000000609 0.000004021 0.000003042 15 1 -0.000000547 -0.000003348 0.000003200 16 8 0.000012175 -0.000029406 -0.000064674 17 8 -0.000019448 0.000022171 0.000060759 18 8 -0.000018888 0.000001674 -0.000002378 19 8 0.000014438 0.000001288 -0.000001201 20 1 -0.000012101 -0.000002287 -0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064674 RMS 0.000014264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066510 RMS 0.000009253 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= -5.92D-08 DEPred=-8.32D-08 R= 7.12D-01 Trust test= 7.12D-01 RLast= 4.73D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00317 0.00347 0.00461 0.00679 Eigenvalues --- 0.00743 0.01221 0.03421 0.03951 0.04170 Eigenvalues --- 0.04599 0.04795 0.04877 0.05430 0.05511 Eigenvalues --- 0.05726 0.05847 0.07600 0.07896 0.08379 Eigenvalues --- 0.12239 0.15616 0.15899 0.15999 0.16012 Eigenvalues --- 0.16093 0.16147 0.16275 0.17359 0.18264 Eigenvalues --- 0.20175 0.21932 0.22662 0.26473 0.27427 Eigenvalues --- 0.28817 0.29520 0.30147 0.31594 0.33781 Eigenvalues --- 0.34008 0.34055 0.34126 0.34172 0.34208 Eigenvalues --- 0.34316 0.34381 0.34451 0.36071 0.36759 Eigenvalues --- 0.37447 0.45759 0.52522 0.59690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37828096D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82621 0.24498 -0.09091 0.01914 0.00057 Iteration 1 RMS(Cart)= 0.00057617 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R2 2.05724 0.00001 0.00000 0.00002 0.00001 2.05725 R3 2.05767 0.00000 0.00000 -0.00001 0.00000 2.05766 R4 2.85533 0.00001 0.00001 0.00002 0.00002 2.85536 R5 2.05831 0.00001 0.00000 0.00002 0.00002 2.05833 R6 2.89867 0.00000 0.00000 -0.00001 -0.00001 2.89866 R7 2.75914 0.00000 0.00001 -0.00005 -0.00004 2.75910 R8 2.06597 0.00001 0.00000 0.00002 0.00002 2.06599 R9 2.87525 0.00000 0.00000 -0.00002 -0.00002 2.87524 R10 2.68388 0.00001 0.00000 0.00002 0.00002 2.68390 R11 2.06339 0.00001 0.00000 0.00001 0.00001 2.06340 R12 2.06016 0.00001 0.00001 0.00000 0.00001 2.06016 R13 2.87728 0.00001 0.00000 0.00002 0.00002 2.87730 R14 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R15 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R16 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R17 2.45935 -0.00007 0.00000 -0.00010 -0.00010 2.45925 R18 2.69978 0.00000 0.00001 -0.00003 -0.00002 2.69976 R19 1.81824 0.00001 0.00000 0.00000 0.00000 1.81823 A1 1.89799 0.00000 0.00000 -0.00001 -0.00001 1.89797 A2 1.90011 0.00000 0.00000 0.00000 0.00000 1.90011 A3 1.90993 0.00001 0.00000 0.00007 0.00007 1.91000 A4 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A5 1.93113 0.00000 0.00001 -0.00004 -0.00003 1.93110 A6 1.92172 -0.00001 0.00000 -0.00002 -0.00003 1.92170 A7 1.93746 0.00000 0.00002 -0.00002 0.00000 1.93746 A8 1.99286 0.00001 0.00002 -0.00001 0.00001 1.99287 A9 1.92817 0.00001 0.00003 -0.00002 0.00000 1.92818 A10 1.91790 0.00000 0.00004 -0.00005 -0.00001 1.91789 A11 1.77935 0.00000 -0.00003 0.00002 -0.00001 1.77934 A12 1.89581 -0.00001 -0.00009 0.00009 0.00000 1.89581 A13 1.88118 0.00000 -0.00004 0.00005 0.00001 1.88119 A14 1.97774 -0.00002 -0.00002 -0.00003 -0.00005 1.97769 A15 1.92585 0.00002 0.00004 0.00002 0.00007 1.92592 A16 1.91959 0.00001 -0.00001 -0.00001 -0.00002 1.91957 A17 1.77365 0.00000 0.00002 -0.00003 -0.00001 1.77363 A18 1.97290 0.00000 0.00001 0.00000 0.00001 1.97291 A19 1.90073 0.00000 -0.00001 0.00001 0.00000 1.90073 A20 1.88335 0.00000 -0.00002 0.00003 0.00002 1.88337 A21 1.97023 -0.00001 0.00002 -0.00005 -0.00003 1.97021 A22 1.85776 0.00000 0.00000 0.00001 0.00000 1.85776 A23 1.92983 0.00000 0.00001 -0.00001 0.00000 1.92983 A24 1.91796 0.00000 0.00000 0.00002 0.00002 1.91798 A25 1.93686 0.00000 0.00000 0.00001 0.00001 1.93687 A26 1.94800 0.00000 -0.00001 0.00000 -0.00001 1.94798 A27 1.93453 0.00000 0.00001 -0.00002 -0.00001 1.93452 A28 1.87408 0.00000 0.00000 0.00003 0.00003 1.87411 A29 1.88314 0.00000 0.00000 -0.00001 -0.00001 1.88313 A30 1.88455 0.00000 0.00000 -0.00001 0.00000 1.88454 A31 1.96471 0.00002 -0.00002 0.00010 0.00007 1.96478 A32 1.89780 0.00000 0.00001 -0.00002 -0.00001 1.89778 A33 1.77164 0.00000 0.00003 -0.00008 -0.00005 1.77159 D1 -1.06280 0.00000 0.00008 -0.00036 -0.00028 -1.06308 D2 1.11682 0.00000 0.00016 -0.00045 -0.00028 1.11653 D3 -3.02356 0.00000 0.00009 -0.00036 -0.00027 -3.02383 D4 3.12933 0.00000 0.00008 -0.00037 -0.00029 3.12904 D5 -0.97423 0.00000 0.00016 -0.00046 -0.00030 -0.97453 D6 1.16858 -0.00001 0.00009 -0.00037 -0.00028 1.16830 D7 1.02505 0.00000 0.00007 -0.00033 -0.00025 1.02480 D8 -3.07851 0.00000 0.00016 -0.00042 -0.00026 -3.07877 D9 -0.93571 0.00000 0.00009 -0.00033 -0.00024 -0.93595 D10 1.08024 0.00000 -0.00007 -0.00072 -0.00079 1.07945 D11 -3.07464 0.00000 -0.00013 -0.00071 -0.00084 -3.07548 D12 -0.84234 0.00000 -0.00009 -0.00072 -0.00081 -0.84315 D13 -3.01297 0.00000 0.00000 -0.00079 -0.00079 -3.01377 D14 -0.88467 0.00000 -0.00006 -0.00078 -0.00084 -0.88551 D15 1.34763 0.00000 -0.00002 -0.00079 -0.00081 1.34682 D16 -1.08008 0.00000 -0.00006 -0.00074 -0.00081 -1.08088 D17 1.04823 -0.00001 -0.00012 -0.00074 -0.00086 1.04737 D18 -3.00266 -0.00001 -0.00008 -0.00075 -0.00083 -3.00348 D19 -1.09030 0.00000 -0.00018 -0.00014 -0.00031 -1.09062 D20 3.13258 0.00000 -0.00019 -0.00012 -0.00031 3.13227 D21 1.10815 0.00000 -0.00019 -0.00011 -0.00029 1.10786 D22 1.04761 0.00001 0.00014 0.00004 0.00018 1.04779 D23 -0.96222 0.00001 0.00016 0.00002 0.00017 -0.96205 D24 -3.08517 0.00001 0.00016 0.00000 0.00016 -3.08501 D25 -3.12886 0.00000 0.00007 0.00008 0.00015 -3.12872 D26 1.14449 0.00000 0.00008 0.00005 0.00014 1.14463 D27 -0.97846 0.00000 0.00008 0.00004 0.00012 -0.97834 D28 -1.16003 0.00000 0.00009 0.00004 0.00012 -1.15991 D29 3.11332 0.00000 0.00011 0.00001 0.00012 3.11344 D30 0.99037 0.00000 0.00010 0.00000 0.00010 0.99047 D31 -1.09572 0.00001 0.00000 0.00000 0.00001 -1.09572 D32 -3.08768 0.00000 0.00002 -0.00004 -0.00002 -3.08770 D33 1.13923 -0.00001 0.00002 -0.00002 0.00000 1.13923 D34 1.04737 0.00000 0.00006 -0.00017 -0.00011 1.04726 D35 -1.04230 0.00000 0.00007 -0.00021 -0.00014 -1.04244 D36 3.13953 0.00000 0.00006 -0.00018 -0.00012 3.13941 D37 -3.10165 0.00000 0.00007 -0.00020 -0.00013 -3.10178 D38 1.09187 0.00000 0.00007 -0.00024 -0.00017 1.09170 D39 -1.00949 0.00000 0.00007 -0.00021 -0.00014 -1.00963 D40 -1.05591 0.00000 0.00007 -0.00019 -0.00012 -1.05604 D41 3.13760 0.00000 0.00007 -0.00023 -0.00016 3.13745 D42 1.03625 0.00000 0.00007 -0.00020 -0.00013 1.03611 D43 -1.89998 0.00000 0.00012 -0.00047 -0.00035 -1.90034 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.122639D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.236249 2.318666 -0.378452 2 6 0 1.801995 1.393423 -0.300005 3 1 0 2.047103 1.047140 -1.302584 4 1 0 2.725193 1.590119 0.242812 5 6 0 0.978025 0.360960 0.433607 6 1 0 0.740033 0.696125 1.442282 7 6 0 -0.306684 -0.051682 -0.295852 8 1 0 -0.019104 -0.503027 -1.249181 9 6 0 -1.166164 -1.022181 0.500653 10 1 0 -1.453856 -0.549464 1.441942 11 1 0 -0.547341 -1.880546 0.762922 12 6 0 -2.398609 -1.486217 -0.263586 13 1 0 -2.117121 -1.995349 -1.186283 14 1 0 -3.040748 -0.648474 -0.536756 15 1 0 -2.987429 -2.179803 0.335142 16 8 0 1.772311 -0.836474 0.692476 17 8 0 2.164789 -1.421778 -0.401583 18 8 0 -1.020544 1.097833 -0.727309 19 8 0 -1.412495 1.852309 0.420814 20 1 0 -2.362547 1.700747 0.434868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087336 0.000000 3 H 1.768696 1.088648 0.000000 4 H 1.770227 1.088868 1.772817 0.000000 5 C 2.135118 1.510990 2.151309 2.144721 0.000000 6 H 2.488763 2.156282 3.060381 2.485722 1.089221 7 C 2.829490 2.556340 2.785900 3.489692 1.533904 8 H 3.208743 2.795328 2.583618 3.760116 2.138344 9 C 4.207811 3.909752 4.225973 4.693959 2.552474 10 H 4.333205 4.172500 4.726340 4.845636 2.785617 11 H 4.702904 4.167501 4.423664 4.798490 2.731216 12 C 5.263318 5.093007 5.221280 5.997802 3.911496 13 H 5.523442 5.256304 5.158588 6.192406 4.213807 14 H 5.207848 5.260946 5.417364 6.234188 4.255714 15 H 6.211674 6.009155 6.200147 6.845063 4.710627 16 O 3.374783 2.440971 2.757495 2.645475 1.460052 17 O 3.854042 2.840298 2.630819 3.130626 2.298718 18 O 2.589450 2.869964 3.121534 3.900517 2.425900 19 O 2.805737 3.326124 3.948065 4.149806 2.817600 20 H 3.740942 4.240035 4.784450 5.092566 3.599230 6 7 8 9 10 6 H 0.000000 7 C 2.162392 0.000000 8 H 3.042734 1.093276 0.000000 9 C 2.733647 1.521510 2.155734 0.000000 10 H 2.522825 2.140962 3.050052 1.091902 0.000000 11 H 2.959408 2.126890 2.495026 1.090192 1.747746 12 C 4.186129 2.536746 2.756829 1.522600 2.163074 13 H 4.724057 2.801498 2.575394 2.167287 3.072144 14 H 4.474242 2.808790 3.107899 2.174842 2.538360 15 H 4.836393 3.480438 3.759337 2.164368 2.496969 16 O 1.994158 2.432059 2.662778 2.950579 3.324489 17 O 3.148853 2.827812 2.516330 3.474041 4.153807 18 O 2.822787 1.420260 1.959078 2.454293 2.758078 19 O 2.648308 2.315515 3.205937 2.886129 2.610158 20 H 3.413232 2.798487 3.631029 2.974894 2.627425 11 12 13 14 15 11 H 0.000000 12 C 2.153231 0.000000 13 H 2.505352 1.090789 0.000000 14 H 3.069893 1.090311 1.757567 0.000000 15 H 2.495311 1.089150 1.762440 1.762957 0.000000 16 O 2.544766 4.328139 4.472181 4.971105 4.958562 17 O 2.987004 4.565939 4.390842 5.264398 5.259536 18 O 3.363845 2.965032 3.313746 2.677148 3.967410 19 O 3.847042 3.547757 4.228916 3.134017 4.329628 20 H 4.028430 3.262802 4.043450 2.631131 3.931805 16 17 18 19 20 16 O 0.000000 17 O 1.301378 0.000000 18 O 3.682034 4.074419 0.000000 19 O 4.176882 4.918632 1.428651 0.000000 20 H 4.858076 5.562965 1.874868 0.962168 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 1.229385 2.326257 -0.345711 2 6 0 1.798361 1.400967 -0.296707 3 1 0 2.030450 1.078865 -1.310383 4 1 0 2.728483 1.587424 0.237841 5 6 0 0.987045 0.349423 0.423788 6 1 0 0.762182 0.660287 1.443200 7 6 0 -0.306612 -0.049537 -0.297423 8 1 0 -0.031126 -0.477708 -1.264909 9 6 0 -1.152716 -1.040699 0.487879 10 1 0 -1.428531 -0.590881 1.443829 11 1 0 -0.528293 -1.903281 0.721474 12 6 0 -2.394469 -1.490085 -0.270021 13 1 0 -2.124515 -1.976759 -1.208154 14 1 0 -3.042307 -0.647929 -0.514676 15 1 0 -2.973326 -2.199059 0.320341 16 8 0 1.787673 -0.851580 0.643644 17 8 0 2.166426 -1.410101 -0.469093 18 8 0 -1.029088 1.107810 -0.692029 19 8 0 -1.406971 1.834194 0.478704 20 1 0 -2.356375 1.679777 0.502247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0668570 1.2698960 0.8978593 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5475971007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5350377664 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000008 -0.000033 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) = -497.863069401 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000002662 0.000003226 -0.000003402 2 6 -0.000001457 0.000000109 0.000002011 3 1 0.000001328 -0.000002272 -0.000003484 4 1 0.000002916 0.000003042 0.000001771 5 6 -0.000006949 0.000004321 0.000005182 6 1 0.000001651 -0.000000428 0.000000492 7 6 0.000000356 0.000005031 -0.000008200 8 1 0.000001547 -0.000002369 -0.000002329 9 6 0.000002470 -0.000006349 0.000000243 10 1 -0.000000918 0.000002273 0.000004109 11 1 -0.000000662 -0.000001082 0.000003158 12 6 -0.000002466 0.000000431 -0.000004041 13 1 0.000002346 -0.000003039 -0.000000544 14 1 -0.000000343 0.000002896 0.000000955 15 1 -0.000001707 -0.000003239 0.000003038 16 8 0.000010686 -0.000012920 -0.000015724 17 8 -0.000005447 0.000008159 0.000014540 18 8 0.000003968 -0.000003130 0.000000772 19 8 0.000007505 0.000006102 -0.000000169 20 1 -0.000012159 -0.000000762 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015724 RMS 0.000005059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017135 RMS 0.000003160 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= -2.45D-08 DEPred=-2.12D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00317 0.00341 0.00441 0.00698 Eigenvalues --- 0.00742 0.01221 0.03396 0.03966 0.04175 Eigenvalues --- 0.04612 0.04796 0.04905 0.05422 0.05510 Eigenvalues --- 0.05729 0.05844 0.07617 0.07902 0.08387 Eigenvalues --- 0.12252 0.15563 0.15840 0.15973 0.16001 Eigenvalues --- 0.16115 0.16136 0.16378 0.17429 0.18267 Eigenvalues --- 0.20215 0.22167 0.22531 0.26594 0.27757 Eigenvalues --- 0.29301 0.29782 0.30146 0.31521 0.33758 Eigenvalues --- 0.34010 0.34057 0.34158 0.34185 0.34213 Eigenvalues --- 0.34368 0.34404 0.34501 0.35690 0.36930 Eigenvalues --- 0.38003 0.45398 0.53983 0.54430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.72758984D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96337 0.05244 -0.04848 0.01778 0.01489 Iteration 1 RMS(Cart)= 0.00016212 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R2 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 R3 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R4 2.85536 0.00000 0.00000 0.00001 0.00001 2.85537 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R6 2.89866 0.00000 0.00000 0.00000 0.00000 2.89866 R7 2.75910 0.00001 0.00001 0.00001 0.00002 2.75912 R8 2.06599 0.00000 0.00001 0.00000 0.00001 2.06600 R9 2.87524 0.00001 0.00001 0.00001 0.00002 2.87526 R10 2.68390 0.00000 -0.00001 0.00002 0.00000 2.68390 R11 2.06340 0.00000 0.00001 0.00001 0.00001 2.06341 R12 2.06016 0.00000 0.00000 0.00000 0.00000 2.06017 R13 2.87730 0.00000 0.00001 0.00001 0.00001 2.87731 R14 2.06129 0.00000 0.00000 0.00001 0.00001 2.06130 R15 2.06039 0.00000 0.00000 0.00000 0.00001 2.06039 R16 2.05819 0.00000 0.00000 0.00001 0.00001 2.05821 R17 2.45925 -0.00002 -0.00003 -0.00002 -0.00005 2.45920 R18 2.69976 0.00001 -0.00002 0.00004 0.00002 2.69978 R19 1.81823 0.00001 0.00000 0.00001 0.00002 1.81825 A1 1.89797 0.00000 -0.00001 0.00000 -0.00001 1.89796 A2 1.90011 0.00000 0.00000 0.00000 0.00000 1.90011 A3 1.91000 0.00000 0.00000 0.00002 0.00002 1.91002 A4 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A5 1.93110 0.00000 0.00001 -0.00003 -0.00002 1.93109 A6 1.92170 0.00000 0.00000 0.00001 0.00001 1.92170 A7 1.93746 0.00000 0.00001 0.00000 0.00001 1.93747 A8 1.99287 0.00000 0.00000 -0.00001 -0.00001 1.99286 A9 1.92818 0.00000 -0.00001 0.00000 -0.00001 1.92817 A10 1.91789 0.00000 0.00002 0.00000 0.00002 1.91791 A11 1.77934 0.00000 0.00000 0.00001 0.00001 1.77935 A12 1.89581 0.00000 -0.00002 0.00000 -0.00002 1.89580 A13 1.88119 0.00000 -0.00001 0.00000 -0.00001 1.88118 A14 1.97769 0.00000 -0.00001 0.00000 -0.00001 1.97768 A15 1.92592 0.00000 0.00001 0.00000 0.00001 1.92593 A16 1.91957 0.00000 0.00001 -0.00001 0.00001 1.91958 A17 1.77363 0.00000 0.00000 0.00001 0.00001 1.77364 A18 1.97291 0.00000 -0.00001 0.00001 0.00000 1.97291 A19 1.90073 0.00000 0.00000 -0.00002 -0.00002 1.90071 A20 1.88337 0.00000 0.00001 0.00003 0.00004 1.88340 A21 1.97021 0.00000 0.00000 -0.00001 -0.00001 1.97019 A22 1.85776 0.00000 -0.00001 0.00000 -0.00001 1.85775 A23 1.92983 0.00000 0.00000 -0.00001 -0.00001 1.92982 A24 1.91798 0.00000 0.00001 0.00000 0.00001 1.91799 A25 1.93687 0.00000 0.00000 0.00000 -0.00001 1.93686 A26 1.94798 0.00000 -0.00001 -0.00002 -0.00002 1.94796 A27 1.93452 0.00000 0.00000 -0.00001 0.00000 1.93452 A28 1.87411 0.00000 0.00001 0.00002 0.00003 1.87414 A29 1.88313 0.00000 0.00000 0.00000 0.00000 1.88313 A30 1.88454 0.00000 0.00000 0.00001 0.00001 1.88455 A31 1.96478 0.00000 0.00000 0.00001 0.00001 1.96479 A32 1.89778 0.00001 0.00001 0.00002 0.00003 1.89781 A33 1.77159 0.00000 0.00002 -0.00001 0.00001 1.77160 D1 -1.06308 0.00000 0.00002 -0.00026 -0.00023 -1.06332 D2 1.11653 0.00000 0.00006 -0.00027 -0.00021 1.11632 D3 -3.02383 0.00000 0.00002 -0.00027 -0.00024 -3.02407 D4 3.12904 0.00000 0.00002 -0.00025 -0.00022 3.12882 D5 -0.97453 0.00000 0.00006 -0.00026 -0.00020 -0.97472 D6 1.16830 0.00000 0.00002 -0.00026 -0.00023 1.16807 D7 1.02480 0.00000 0.00002 -0.00023 -0.00022 1.02458 D8 -3.07877 0.00000 0.00005 -0.00025 -0.00019 -3.07897 D9 -0.93595 0.00000 0.00002 -0.00025 -0.00023 -0.93618 D10 1.07945 0.00000 0.00013 0.00007 0.00020 1.07965 D11 -3.07548 0.00000 0.00013 0.00006 0.00019 -3.07529 D12 -0.84315 0.00000 0.00013 0.00006 0.00019 -0.84296 D13 -3.01377 0.00000 0.00015 0.00006 0.00021 -3.01355 D14 -0.88551 0.00000 0.00016 0.00005 0.00021 -0.88530 D15 1.34682 0.00000 0.00016 0.00005 0.00021 1.34703 D16 -1.08088 0.00000 0.00015 0.00007 0.00023 -1.08066 D17 1.04737 0.00000 0.00016 0.00006 0.00022 1.04759 D18 -3.00348 0.00000 0.00015 0.00007 0.00022 -3.00326 D19 -1.09062 0.00000 0.00008 -0.00016 -0.00008 -1.09070 D20 3.13227 0.00000 0.00007 -0.00016 -0.00009 3.13218 D21 1.10786 0.00000 0.00006 -0.00017 -0.00011 1.10775 D22 1.04779 0.00000 0.00005 0.00008 0.00013 1.04792 D23 -0.96205 0.00000 0.00006 0.00007 0.00013 -0.96192 D24 -3.08501 0.00000 0.00004 0.00005 0.00009 -3.08492 D25 -3.12872 0.00000 0.00004 0.00007 0.00011 -3.12860 D26 1.14463 0.00000 0.00006 0.00006 0.00011 1.14474 D27 -0.97834 0.00000 0.00004 0.00004 0.00008 -0.97826 D28 -1.15991 0.00000 0.00004 0.00008 0.00012 -1.15978 D29 3.11344 0.00000 0.00006 0.00007 0.00012 3.11356 D30 0.99047 0.00000 0.00004 0.00005 0.00009 0.99056 D31 -1.09572 0.00000 0.00003 0.00004 0.00007 -1.09564 D32 -3.08770 0.00000 0.00004 0.00004 0.00008 -3.08762 D33 1.13923 0.00000 0.00003 0.00004 0.00007 1.13930 D34 1.04726 0.00000 0.00007 0.00002 0.00009 1.04735 D35 -1.04244 0.00000 0.00007 0.00001 0.00008 -1.04236 D36 3.13941 0.00000 0.00007 0.00002 0.00009 3.13950 D37 -3.10178 0.00000 0.00006 -0.00001 0.00005 -3.10173 D38 1.09170 0.00000 0.00006 -0.00002 0.00004 1.09174 D39 -1.00963 0.00000 0.00006 -0.00001 0.00005 -1.00959 D40 -1.05604 0.00000 0.00005 -0.00001 0.00005 -1.05599 D41 3.13745 0.00000 0.00005 -0.00002 0.00003 3.13748 D42 1.03611 0.00000 0.00005 -0.00001 0.00004 1.03616 D43 -1.90034 0.00000 -0.00013 0.00014 0.00001 -1.90033 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.317763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,5) 1.511 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0892 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4601 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5215 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4203 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5226 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3014 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4287 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7459 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8683 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.435 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0061 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6441 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1052 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0085 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.1831 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.4764 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8871 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.9488 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.622 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7841 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3131 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.3471 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9833 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.6218 -DE/DX = 0.0 ! ! A18 A(9,7,18) 113.0393 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.9036 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.9091 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8845 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4416 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5711 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.892 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9745 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.6111 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8398 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3785 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8957 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9764 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.5736 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.7349 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.5046 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.9101 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.9727 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.2526 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.281 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8362 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.9385 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.7164 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.4008 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.626 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.848 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -176.212 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -48.3088 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -172.676 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -50.736 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 77.1671 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.9301 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 60.0099 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -172.0869 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -62.4877 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 179.4661 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 63.4757 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 60.034 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -55.1214 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.7582 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -179.2623 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 65.5822 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -56.0545 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -66.4579 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 178.3867 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 56.75 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -62.78 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -176.9123 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 65.2733 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.0036 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.7275 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.8749 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.719 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.5499 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.8477 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.5064 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.7625 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.3649 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -108.8814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.236249 2.318666 -0.378452 2 6 0 1.801995 1.393423 -0.300005 3 1 0 2.047103 1.047140 -1.302584 4 1 0 2.725193 1.590119 0.242812 5 6 0 0.978025 0.360960 0.433607 6 1 0 0.740033 0.696125 1.442282 7 6 0 -0.306684 -0.051682 -0.295852 8 1 0 -0.019104 -0.503027 -1.249181 9 6 0 -1.166164 -1.022181 0.500653 10 1 0 -1.453856 -0.549464 1.441942 11 1 0 -0.547341 -1.880546 0.762922 12 6 0 -2.398609 -1.486217 -0.263586 13 1 0 -2.117121 -1.995349 -1.186283 14 1 0 -3.040748 -0.648474 -0.536756 15 1 0 -2.987429 -2.179803 0.335142 16 8 0 1.772311 -0.836474 0.692476 17 8 0 2.164789 -1.421778 -0.401583 18 8 0 -1.020544 1.097833 -0.727309 19 8 0 -1.412495 1.852309 0.420814 20 1 0 -2.362547 1.700747 0.434868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087336 0.000000 3 H 1.768696 1.088648 0.000000 4 H 1.770227 1.088868 1.772817 0.000000 5 C 2.135118 1.510990 2.151309 2.144721 0.000000 6 H 2.488763 2.156282 3.060381 2.485722 1.089221 7 C 2.829490 2.556340 2.785900 3.489692 1.533904 8 H 3.208743 2.795328 2.583618 3.760116 2.138344 9 C 4.207811 3.909752 4.225973 4.693959 2.552474 10 H 4.333205 4.172500 4.726340 4.845636 2.785617 11 H 4.702904 4.167501 4.423664 4.798490 2.731216 12 C 5.263318 5.093007 5.221280 5.997802 3.911496 13 H 5.523442 5.256304 5.158588 6.192406 4.213807 14 H 5.207848 5.260946 5.417364 6.234188 4.255714 15 H 6.211674 6.009155 6.200147 6.845063 4.710627 16 O 3.374783 2.440971 2.757495 2.645475 1.460052 17 O 3.854042 2.840298 2.630819 3.130626 2.298718 18 O 2.589450 2.869964 3.121534 3.900517 2.425900 19 O 2.805737 3.326124 3.948065 4.149806 2.817600 20 H 3.740942 4.240035 4.784450 5.092566 3.599230 6 7 8 9 10 6 H 0.000000 7 C 2.162392 0.000000 8 H 3.042734 1.093276 0.000000 9 C 2.733647 1.521510 2.155734 0.000000 10 H 2.522825 2.140962 3.050052 1.091902 0.000000 11 H 2.959408 2.126890 2.495026 1.090192 1.747746 12 C 4.186129 2.536746 2.756829 1.522600 2.163074 13 H 4.724057 2.801498 2.575394 2.167287 3.072144 14 H 4.474242 2.808790 3.107899 2.174842 2.538360 15 H 4.836393 3.480438 3.759337 2.164368 2.496969 16 O 1.994158 2.432059 2.662778 2.950579 3.324489 17 O 3.148853 2.827812 2.516330 3.474041 4.153807 18 O 2.822787 1.420260 1.959078 2.454293 2.758078 19 O 2.648308 2.315515 3.205937 2.886129 2.610158 20 H 3.413232 2.798487 3.631029 2.974894 2.627425 11 12 13 14 15 11 H 0.000000 12 C 2.153231 0.000000 13 H 2.505352 1.090789 0.000000 14 H 3.069893 1.090311 1.757567 0.000000 15 H 2.495311 1.089150 1.762440 1.762957 0.000000 16 O 2.544766 4.328139 4.472181 4.971105 4.958562 17 O 2.987004 4.565939 4.390842 5.264398 5.259536 18 O 3.363845 2.965032 3.313746 2.677148 3.967410 19 O 3.847042 3.547757 4.228916 3.134017 4.329628 20 H 4.028430 3.262802 4.043450 2.631131 3.931805 16 17 18 19 20 16 O 0.000000 17 O 1.301378 0.000000 18 O 3.682034 4.074419 0.000000 19 O 4.176882 4.918632 1.428651 0.000000 20 H 4.858076 5.562965 1.874868 0.962168 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 1.229385 2.326257 -0.345711 2 6 0 1.798361 1.400967 -0.296707 3 1 0 2.030450 1.078865 -1.310383 4 1 0 2.728483 1.587424 0.237841 5 6 0 0.987045 0.349423 0.423788 6 1 0 0.762182 0.660287 1.443200 7 6 0 -0.306612 -0.049537 -0.297423 8 1 0 -0.031126 -0.477708 -1.264909 9 6 0 -1.152716 -1.040699 0.487879 10 1 0 -1.428531 -0.590881 1.443829 11 1 0 -0.528293 -1.903281 0.721474 12 6 0 -2.394469 -1.490085 -0.270021 13 1 0 -2.124515 -1.976759 -1.208154 14 1 0 -3.042307 -0.647929 -0.514676 15 1 0 -2.973326 -2.199059 0.320341 16 8 0 1.787673 -0.851580 0.643644 17 8 0 2.166426 -1.410101 -0.469093 18 8 0 -1.029088 1.107810 -0.692029 19 8 0 -1.406971 1.834194 0.478704 20 1 0 -2.356375 1.679777 0.502247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0668570 1.2698960 0.8978593 ********************************************************************** 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 -- -19.37556 -19.32666 -19.32373 -19.32267 -10.35742 Alpha occ. eigenvalues -- -10.35436 -10.29350 -10.28386 -10.28376 -1.31014 Alpha occ. eigenvalues -- -1.24939 -1.03726 -0.98904 -0.89201 -0.85905 Alpha occ. eigenvalues -- -0.79265 -0.71401 -0.69980 -0.64068 -0.62752 Alpha occ. eigenvalues -- -0.60046 -0.58379 -0.57506 -0.56458 -0.53424 Alpha occ. eigenvalues -- -0.51769 -0.49976 -0.49361 -0.47979 -0.45752 Alpha occ. eigenvalues -- -0.44648 -0.43723 -0.43235 -0.40403 -0.37784 Alpha occ. eigenvalues -- -0.36907 -0.35616 Alpha virt. eigenvalues -- 0.02556 0.03554 0.03893 0.04154 0.05310 Alpha virt. eigenvalues -- 0.05497 0.06020 0.06432 0.06940 0.07783 Alpha virt. eigenvalues -- 0.08170 0.08915 0.10164 0.10738 0.11204 Alpha virt. eigenvalues -- 0.11590 0.11751 0.12702 0.12902 0.13264 Alpha virt. eigenvalues -- 0.13672 0.13916 0.14135 0.14835 0.15417 Alpha virt. eigenvalues -- 0.15777 0.16263 0.16695 0.17023 0.17589 Alpha virt. eigenvalues -- 0.18488 0.18738 0.19852 0.20280 0.20646 Alpha virt. eigenvalues -- 0.21399 0.21753 0.22379 0.22490 0.23457 Alpha virt. eigenvalues -- 0.24026 0.24293 0.24768 0.24840 0.25021 Alpha virt. eigenvalues -- 0.25601 0.26031 0.26513 0.27492 0.28178 Alpha virt. eigenvalues -- 0.28464 0.28869 0.29405 0.29862 0.30885 Alpha virt. eigenvalues -- 0.31095 0.31477 0.32232 0.32688 0.33684 Alpha virt. eigenvalues -- 0.34065 0.34422 0.34477 0.34798 0.35436 Alpha virt. eigenvalues -- 0.35589 0.36522 0.37126 0.37823 0.37971 Alpha virt. eigenvalues -- 0.38551 0.38623 0.39297 0.39512 0.39991 Alpha virt. eigenvalues -- 0.40125 0.40877 0.41030 0.42077 0.42851 Alpha virt. eigenvalues -- 0.43301 0.43459 0.43840 0.44457 0.45193 Alpha virt. eigenvalues -- 0.45581 0.46001 0.46451 0.47201 0.47367 Alpha virt. eigenvalues -- 0.47865 0.48086 0.48897 0.50287 0.50567 Alpha virt. eigenvalues -- 0.50958 0.51159 0.51358 0.52583 0.53009 Alpha virt. eigenvalues -- 0.53305 0.53827 0.54019 0.54919 0.55035 Alpha virt. eigenvalues -- 0.56120 0.56312 0.56941 0.57430 0.58127 Alpha virt. eigenvalues -- 0.59345 0.59615 0.60019 0.60122 0.60727 Alpha virt. eigenvalues -- 0.61542 0.61839 0.63006 0.64434 0.65851 Alpha virt. eigenvalues -- 0.66145 0.66808 0.67658 0.68291 0.69094 Alpha virt. eigenvalues -- 0.70408 0.71460 0.72099 0.72899 0.73214 Alpha virt. eigenvalues -- 0.74300 0.74563 0.74755 0.75616 0.76149 Alpha virt. eigenvalues -- 0.77197 0.77714 0.78406 0.79330 0.79611 Alpha virt. eigenvalues -- 0.80186 0.80974 0.81243 0.82527 0.83419 Alpha virt. eigenvalues -- 0.83553 0.83762 0.84911 0.85106 0.85846 Alpha virt. eigenvalues -- 0.86148 0.86691 0.86742 0.87875 0.88342 Alpha virt. eigenvalues -- 0.89335 0.89408 0.90797 0.91269 0.92168 Alpha virt. eigenvalues -- 0.92609 0.92890 0.93973 0.94483 0.95083 Alpha virt. eigenvalues -- 0.95406 0.96374 0.97382 0.97668 0.98228 Alpha virt. eigenvalues -- 0.98773 0.99596 0.99897 1.00567 1.01533 Alpha virt. eigenvalues -- 1.02011 1.03378 1.03944 1.04314 1.04697 Alpha virt. eigenvalues -- 1.05220 1.05663 1.06547 1.07111 1.07546 Alpha virt. eigenvalues -- 1.08947 1.09370 1.09853 1.10826 1.11658 Alpha virt. eigenvalues -- 1.11827 1.13263 1.13769 1.14494 1.15071 Alpha virt. eigenvalues -- 1.15579 1.16113 1.17207 1.17978 1.18730 Alpha virt. eigenvalues -- 1.20131 1.20482 1.21429 1.21753 1.22146 Alpha virt. eigenvalues -- 1.23694 1.24181 1.24672 1.25807 1.26049 Alpha virt. eigenvalues -- 1.26879 1.27727 1.28497 1.29176 1.29805 Alpha virt. eigenvalues -- 1.31648 1.32072 1.32609 1.33114 1.33297 Alpha virt. eigenvalues -- 1.35126 1.35312 1.36158 1.37619 1.38059 Alpha virt. eigenvalues -- 1.39001 1.39707 1.39903 1.41690 1.42783 Alpha virt. eigenvalues -- 1.43502 1.44132 1.45018 1.45485 1.46112 Alpha virt. eigenvalues -- 1.47066 1.47678 1.47986 1.49584 1.50402 Alpha virt. eigenvalues -- 1.51002 1.51740 1.52429 1.54223 1.54861 Alpha virt. eigenvalues -- 1.55138 1.56331 1.57748 1.58213 1.58673 Alpha virt. eigenvalues -- 1.59515 1.60085 1.60769 1.61008 1.61542 Alpha virt. eigenvalues -- 1.62656 1.63677 1.63879 1.64515 1.65461 Alpha virt. eigenvalues -- 1.66229 1.67259 1.67789 1.68747 1.69145 Alpha virt. eigenvalues -- 1.69633 1.70381 1.71235 1.71957 1.72941 Alpha virt. eigenvalues -- 1.73125 1.74595 1.74664 1.76057 1.76745 Alpha virt. eigenvalues -- 1.77195 1.77829 1.79212 1.79946 1.81009 Alpha virt. eigenvalues -- 1.82088 1.83701 1.84547 1.85905 1.86567 Alpha virt. eigenvalues -- 1.87003 1.88284 1.89169 1.89880 1.90765 Alpha virt. eigenvalues -- 1.91217 1.92219 1.93394 1.93734 1.94273 Alpha virt. eigenvalues -- 1.96526 1.98148 1.98962 1.99808 2.00994 Alpha virt. eigenvalues -- 2.01606 2.02030 2.04049 2.05232 2.05570 Alpha virt. eigenvalues -- 2.07442 2.08168 2.08705 2.09923 2.11119 Alpha virt. eigenvalues -- 2.12192 2.13054 2.13593 2.14712 2.15229 Alpha virt. eigenvalues -- 2.16387 2.17052 2.17935 2.18213 2.19364 Alpha virt. eigenvalues -- 2.19761 2.21178 2.22913 2.23551 2.24782 Alpha virt. eigenvalues -- 2.25753 2.27083 2.28615 2.29362 2.30551 Alpha virt. eigenvalues -- 2.31195 2.32065 2.32944 2.34556 2.35534 Alpha virt. eigenvalues -- 2.36325 2.37953 2.39085 2.40062 2.42405 Alpha virt. eigenvalues -- 2.44570 2.45812 2.47696 2.48873 2.51806 Alpha virt. eigenvalues -- 2.52220 2.53365 2.53801 2.56270 2.56511 Alpha virt. eigenvalues -- 2.58656 2.61818 2.63135 2.64078 2.67728 Alpha virt. eigenvalues -- 2.68801 2.70371 2.71180 2.72225 2.74984 Alpha virt. eigenvalues -- 2.75594 2.77888 2.78995 2.80384 2.81668 Alpha virt. eigenvalues -- 2.83252 2.86866 2.87836 2.89212 2.91263 Alpha virt. eigenvalues -- 2.94397 2.94979 2.96663 2.98820 3.02306 Alpha virt. eigenvalues -- 3.03714 3.06783 3.07306 3.08551 3.09702 Alpha virt. eigenvalues -- 3.11872 3.14434 3.17069 3.19028 3.19237 Alpha virt. eigenvalues -- 3.21818 3.23470 3.25288 3.25745 3.26747 Alpha virt. eigenvalues -- 3.30889 3.32691 3.32777 3.34215 3.36597 Alpha virt. eigenvalues -- 3.38418 3.38958 3.40714 3.41538 3.43736 Alpha virt. eigenvalues -- 3.45416 3.46130 3.46874 3.47453 3.48980 Alpha virt. eigenvalues -- 3.49730 3.51506 3.51544 3.53162 3.55224 Alpha virt. eigenvalues -- 3.56855 3.57912 3.59678 3.60218 3.62905 Alpha virt. eigenvalues -- 3.63370 3.64756 3.66921 3.67510 3.68887 Alpha virt. eigenvalues -- 3.69885 3.71458 3.72900 3.73186 3.74706 Alpha virt. eigenvalues -- 3.75309 3.75892 3.76071 3.78844 3.79157 Alpha virt. eigenvalues -- 3.81504 3.81925 3.84099 3.85512 3.87590 Alpha virt. eigenvalues -- 3.89315 3.90416 3.91202 3.93150 3.94953 Alpha virt. eigenvalues -- 3.95456 3.97168 3.97473 3.98793 4.00339 Alpha virt. eigenvalues -- 4.02593 4.03830 4.04592 4.05070 4.07064 Alpha virt. eigenvalues -- 4.08025 4.08958 4.10412 4.11774 4.13026 Alpha virt. eigenvalues -- 4.14887 4.15438 4.16199 4.18658 4.20308 Alpha virt. eigenvalues -- 4.20942 4.23115 4.26672 4.27460 4.29843 Alpha virt. eigenvalues -- 4.30051 4.32419 4.33037 4.35355 4.36665 Alpha virt. eigenvalues -- 4.38859 4.39025 4.40010 4.41977 4.42421 Alpha virt. eigenvalues -- 4.43568 4.45030 4.47553 4.48717 4.50352 Alpha virt. eigenvalues -- 4.53127 4.54183 4.55309 4.57031 4.59059 Alpha virt. eigenvalues -- 4.59208 4.61160 4.61634 4.63052 4.63872 Alpha virt. eigenvalues -- 4.65373 4.65542 4.67412 4.68236 4.70086 Alpha virt. eigenvalues -- 4.70633 4.73065 4.73946 4.77048 4.82358 Alpha virt. eigenvalues -- 4.82422 4.85348 4.85554 4.88444 4.89609 Alpha virt. eigenvalues -- 4.91041 4.91287 4.94398 4.96531 4.98769 Alpha virt. eigenvalues -- 5.00102 5.01010 5.03003 5.04503 5.06064 Alpha virt. eigenvalues -- 5.07596 5.09066 5.09863 5.11054 5.12827 Alpha virt. eigenvalues -- 5.13666 5.16142 5.18111 5.19484 5.20095 Alpha virt. eigenvalues -- 5.20846 5.22846 5.24555 5.25737 5.27290 Alpha virt. eigenvalues -- 5.28052 5.30794 5.33849 5.36015 5.40832 Alpha virt. eigenvalues -- 5.41815 5.44082 5.45694 5.48123 5.48646 Alpha virt. eigenvalues -- 5.52850 5.54893 5.55196 5.56727 5.58933 Alpha virt. eigenvalues -- 5.60627 5.64974 5.67782 5.68733 5.73753 Alpha virt. eigenvalues -- 5.75105 5.76512 5.83883 5.85579 5.89437 Alpha virt. eigenvalues -- 5.92855 5.94206 5.95978 5.97605 5.97924 Alpha virt. eigenvalues -- 6.00129 6.02077 6.04359 6.08255 6.11144 Alpha virt. eigenvalues -- 6.18859 6.22324 6.23336 6.27595 6.29012 Alpha virt. eigenvalues -- 6.30659 6.33139 6.37280 6.40953 6.44735 Alpha virt. eigenvalues -- 6.47242 6.50465 6.51053 6.52075 6.53824 Alpha virt. eigenvalues -- 6.56079 6.57930 6.60800 6.63271 6.66311 Alpha virt. eigenvalues -- 6.69134 6.71502 6.72158 6.74636 6.78995 Alpha virt. eigenvalues -- 6.80517 6.82181 6.82524 6.89917 6.91220 Alpha virt. eigenvalues -- 6.93094 6.97103 6.99448 7.00458 7.02877 Alpha virt. eigenvalues -- 7.03576 7.10229 7.12542 7.15995 7.17902 Alpha virt. eigenvalues -- 7.19051 7.25163 7.27514 7.28913 7.35310 Alpha virt. eigenvalues -- 7.44497 7.46828 7.53578 7.62204 7.74679 Alpha virt. eigenvalues -- 7.81361 7.85405 7.97332 8.22628 8.29427 Alpha virt. eigenvalues -- 8.37702 13.55028 15.13592 15.49490 15.78107 Alpha virt. eigenvalues -- 17.31734 17.57251 17.78160 18.15055 19.23269 Beta occ. eigenvalues -- -19.36661 -19.32664 -19.32265 -19.30701 -10.35776 Beta occ. eigenvalues -- -10.35411 -10.29351 -10.28376 -10.28365 -1.28182 Beta occ. eigenvalues -- -1.24926 -1.03641 -0.96121 -0.88930 -0.84803 Beta occ. eigenvalues -- -0.79121 -0.71101 -0.69557 -0.63200 -0.62289 Beta occ. eigenvalues -- -0.57829 -0.57688 -0.56668 -0.54965 -0.51821 Beta occ. eigenvalues -- -0.51389 -0.49490 -0.48378 -0.46781 -0.45612 Beta occ. eigenvalues -- -0.44525 -0.43372 -0.43038 -0.39878 -0.36816 Beta occ. eigenvalues -- -0.34935 Beta virt. eigenvalues -- -0.03450 0.02565 0.03564 0.03932 0.04171 Beta virt. eigenvalues -- 0.05345 0.05516 0.06059 0.06433 0.06945 Beta virt. eigenvalues -- 0.07798 0.08224 0.08957 0.10225 0.10788 Beta virt. eigenvalues -- 0.11259 0.11597 0.11766 0.12842 0.12950 Beta virt. eigenvalues -- 0.13321 0.13720 0.13946 0.14184 0.14871 Beta virt. eigenvalues -- 0.15448 0.15889 0.16286 0.16789 0.17137 Beta virt. eigenvalues -- 0.17767 0.18521 0.18758 0.19909 0.20450 Beta virt. eigenvalues -- 0.20681 0.21645 0.21839 0.22381 0.22549 Beta virt. eigenvalues -- 0.23671 0.24066 0.24501 0.24868 0.24925 Beta virt. eigenvalues -- 0.25238 0.25649 0.26074 0.26984 0.27562 Beta virt. eigenvalues -- 0.28301 0.28546 0.28920 0.29466 0.30076 Beta virt. eigenvalues -- 0.30955 0.31229 0.31506 0.32298 0.32867 Beta virt. eigenvalues -- 0.33705 0.34115 0.34454 0.34530 0.34822 Beta virt. eigenvalues -- 0.35443 0.35620 0.36612 0.37148 0.37856 Beta virt. eigenvalues -- 0.38002 0.38566 0.38652 0.39326 0.39537 Beta virt. eigenvalues -- 0.40018 0.40166 0.40892 0.41059 0.42109 Beta virt. eigenvalues -- 0.42902 0.43315 0.43498 0.43886 0.44462 Beta virt. eigenvalues -- 0.45192 0.45693 0.46052 0.46514 0.47223 Beta virt. eigenvalues -- 0.47375 0.47896 0.48101 0.48909 0.50300 Beta virt. eigenvalues -- 0.50591 0.50981 0.51155 0.51397 0.52609 Beta virt. eigenvalues -- 0.53041 0.53314 0.53857 0.54015 0.54941 Beta virt. eigenvalues -- 0.55044 0.56196 0.56401 0.56969 0.57481 Beta virt. eigenvalues -- 0.58213 0.59366 0.59623 0.60087 0.60160 Beta virt. eigenvalues -- 0.60814 0.61579 0.61870 0.63048 0.64509 Beta virt. eigenvalues -- 0.65868 0.66175 0.66822 0.67723 0.68347 Beta virt. eigenvalues -- 0.69128 0.70580 0.71489 0.72149 0.72911 Beta virt. eigenvalues -- 0.73338 0.74321 0.74617 0.74788 0.75694 Beta virt. eigenvalues -- 0.76247 0.77388 0.77818 0.78547 0.79403 Beta virt. eigenvalues -- 0.79675 0.80448 0.81056 0.81348 0.82693 Beta virt. eigenvalues -- 0.83443 0.83672 0.83849 0.84982 0.85147 Beta virt. eigenvalues -- 0.85954 0.86266 0.86729 0.86822 0.87979 Beta virt. eigenvalues -- 0.88376 0.89326 0.89656 0.90872 0.91336 Beta virt. eigenvalues -- 0.92213 0.92646 0.92988 0.94023 0.94684 Beta virt. eigenvalues -- 0.95141 0.95515 0.96486 0.97470 0.97699 Beta virt. eigenvalues -- 0.98321 0.98810 0.99623 0.99945 1.00700 Beta virt. eigenvalues -- 1.01663 1.02089 1.03505 1.04061 1.04434 Beta virt. eigenvalues -- 1.04725 1.05284 1.05722 1.06617 1.07148 Beta virt. eigenvalues -- 1.07609 1.09031 1.09418 1.09883 1.10857 Beta virt. eigenvalues -- 1.11689 1.11850 1.13302 1.13777 1.14597 Beta virt. eigenvalues -- 1.15100 1.15604 1.16192 1.17282 1.18009 Beta virt. eigenvalues -- 1.18741 1.20149 1.20509 1.21447 1.21827 Beta virt. eigenvalues -- 1.22193 1.23723 1.24254 1.24685 1.25832 Beta virt. eigenvalues -- 1.26172 1.26916 1.27778 1.28579 1.29271 Beta virt. eigenvalues -- 1.29882 1.31678 1.32140 1.32663 1.33206 Beta virt. eigenvalues -- 1.33408 1.35193 1.35357 1.36241 1.37670 Beta virt. eigenvalues -- 1.38092 1.39044 1.39718 1.39941 1.41810 Beta virt. eigenvalues -- 1.42886 1.43530 1.44221 1.45164 1.45569 Beta virt. eigenvalues -- 1.46154 1.47110 1.47776 1.48094 1.49780 Beta virt. eigenvalues -- 1.50500 1.51178 1.51846 1.52452 1.54265 Beta virt. eigenvalues -- 1.54916 1.55272 1.56390 1.57854 1.58260 Beta virt. eigenvalues -- 1.58738 1.59548 1.60134 1.60857 1.61036 Beta virt. eigenvalues -- 1.61599 1.62698 1.63734 1.63910 1.64671 Beta virt. eigenvalues -- 1.65535 1.66336 1.67342 1.67852 1.68794 Beta virt. eigenvalues -- 1.69184 1.69688 1.70424 1.71436 1.72007 Beta virt. eigenvalues -- 1.73015 1.73189 1.74637 1.74737 1.76102 Beta virt. eigenvalues -- 1.76982 1.77289 1.77893 1.79260 1.80063 Beta virt. eigenvalues -- 1.81113 1.82175 1.83769 1.84693 1.85985 Beta virt. eigenvalues -- 1.86606 1.87064 1.88443 1.89364 1.89972 Beta virt. eigenvalues -- 1.90873 1.91339 1.92350 1.93474 1.93796 Beta virt. eigenvalues -- 1.94478 1.96605 1.98588 1.99025 1.99911 Beta virt. eigenvalues -- 2.01182 2.01765 2.02217 2.04187 2.05314 Beta virt. eigenvalues -- 2.05775 2.07592 2.08404 2.08893 2.10130 Beta virt. eigenvalues -- 2.11399 2.12240 2.13269 2.13896 2.15090 Beta virt. eigenvalues -- 2.15518 2.16747 2.17483 2.18188 2.18650 Beta virt. eigenvalues -- 2.19600 2.19897 2.21443 2.23285 2.23857 Beta virt. eigenvalues -- 2.24934 2.26070 2.27320 2.28893 2.29737 Beta virt. eigenvalues -- 2.30846 2.31342 2.32592 2.33530 2.35151 Beta virt. eigenvalues -- 2.35901 2.36755 2.38388 2.39315 2.40389 Beta virt. eigenvalues -- 2.42686 2.44662 2.46025 2.47810 2.49116 Beta virt. eigenvalues -- 2.52072 2.52382 2.53581 2.54157 2.56422 Beta virt. eigenvalues -- 2.56831 2.58897 2.62128 2.63284 2.64374 Beta virt. eigenvalues -- 2.68099 2.69163 2.70575 2.71534 2.72457 Beta virt. eigenvalues -- 2.75100 2.76005 2.78004 2.79179 2.80568 Beta virt. eigenvalues -- 2.81805 2.83518 2.87106 2.87983 2.89346 Beta virt. eigenvalues -- 2.91425 2.94677 2.95393 2.97187 2.99225 Beta virt. eigenvalues -- 3.02465 3.03967 3.06993 3.07449 3.08729 Beta virt. eigenvalues -- 3.10008 3.12104 3.14695 3.17322 3.19135 Beta virt. eigenvalues -- 3.19537 3.21883 3.23664 3.25406 3.25774 Beta virt. eigenvalues -- 3.27113 3.30937 3.32836 3.32980 3.34472 Beta virt. eigenvalues -- 3.37229 3.38606 3.39069 3.40908 3.41802 Beta virt. eigenvalues -- 3.43876 3.45497 3.46243 3.46896 3.47534 Beta virt. eigenvalues -- 3.49088 3.49862 3.51564 3.51739 3.53223 Beta virt. eigenvalues -- 3.55273 3.56923 3.57946 3.59745 3.60250 Beta virt. eigenvalues -- 3.62946 3.63450 3.64833 3.66958 3.67586 Beta virt. eigenvalues -- 3.69021 3.69932 3.71519 3.72978 3.73230 Beta virt. eigenvalues -- 3.74779 3.75441 3.76003 3.76134 3.78912 Beta virt. eigenvalues -- 3.79213 3.81593 3.81979 3.84177 3.85574 Beta virt. eigenvalues -- 3.87643 3.89379 3.90467 3.91260 3.93217 Beta virt. eigenvalues -- 3.95009 3.95521 3.97192 3.97529 3.98820 Beta virt. eigenvalues -- 4.00388 4.02677 4.03944 4.04612 4.05152 Beta virt. eigenvalues -- 4.07171 4.08092 4.09030 4.10454 4.11810 Beta virt. eigenvalues -- 4.13149 4.14979 4.15501 4.16228 4.18759 Beta virt. eigenvalues -- 4.20374 4.21014 4.23164 4.26787 4.27516 Beta virt. eigenvalues -- 4.29896 4.30253 4.32524 4.33255 4.35536 Beta virt. eigenvalues -- 4.36791 4.38952 4.39778 4.40292 4.42187 Beta virt. eigenvalues -- 4.42762 4.43678 4.45334 4.47684 4.48807 Beta virt. eigenvalues -- 4.50917 4.53234 4.54503 4.55372 4.57261 Beta virt. eigenvalues -- 4.59281 4.59507 4.61493 4.61810 4.63094 Beta virt. eigenvalues -- 4.63889 4.65565 4.66281 4.68146 4.68593 Beta virt. eigenvalues -- 4.70182 4.70985 4.73134 4.74084 4.77453 Beta virt. eigenvalues -- 4.82552 4.82778 4.85382 4.85789 4.89143 Beta virt. eigenvalues -- 4.89769 4.91187 4.91615 4.94735 4.96587 Beta virt. eigenvalues -- 4.98826 5.00176 5.01181 5.03056 5.04546 Beta virt. eigenvalues -- 5.06236 5.07650 5.09101 5.09896 5.11209 Beta virt. eigenvalues -- 5.12878 5.13697 5.16194 5.18190 5.19541 Beta virt. eigenvalues -- 5.20166 5.20879 5.22921 5.24665 5.25812 Beta virt. eigenvalues -- 5.27322 5.28104 5.30878 5.33969 5.36045 Beta virt. eigenvalues -- 5.40860 5.41872 5.44099 5.45737 5.48223 Beta virt. eigenvalues -- 5.48692 5.52919 5.54943 5.55265 5.56770 Beta virt. eigenvalues -- 5.58976 5.60729 5.65032 5.67973 5.69232 Beta virt. eigenvalues -- 5.73905 5.75149 5.76543 5.84150 5.85700 Beta virt. eigenvalues -- 5.89741 5.92970 5.94261 5.97459 5.97759 Beta virt. eigenvalues -- 5.98324 6.00876 6.03004 6.05138 6.08560 Beta virt. eigenvalues -- 6.11342 6.19302 6.22565 6.24171 6.30027 Beta virt. eigenvalues -- 6.31245 6.32727 6.34113 6.37702 6.41498 Beta virt. eigenvalues -- 6.45105 6.49194 6.50639 6.51398 6.53240 Beta virt. eigenvalues -- 6.55160 6.56142 6.58646 6.61504 6.64766 Beta virt. eigenvalues -- 6.68078 6.69862 6.72233 6.72987 6.75019 Beta virt. eigenvalues -- 6.79669 6.82521 6.86565 6.86814 6.90075 Beta virt. eigenvalues -- 6.92446 6.93804 6.99624 7.00633 7.01078 Beta virt. eigenvalues -- 7.03250 7.04912 7.10605 7.12747 7.18251 Beta virt. eigenvalues -- 7.20048 7.20431 7.26385 7.27957 7.31223 Beta virt. eigenvalues -- 7.36040 7.45247 7.49234 7.54228 7.62316 Beta virt. eigenvalues -- 7.74736 7.82357 7.85451 7.98659 8.22662 Beta virt. eigenvalues -- 8.30316 8.37851 13.57842 15.14319 15.49583 Beta virt. eigenvalues -- 15.78646 17.31737 17.57248 17.78186 18.15081 Beta virt. eigenvalues -- 19.23303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.335809 0.360221 -0.013845 -0.006268 -0.016670 0.001203 2 C 0.360221 6.519396 0.405983 0.442284 -0.409905 -0.183392 3 H -0.013845 0.405983 0.416181 -0.003441 -0.034371 -0.004969 4 H -0.006268 0.442284 -0.003441 0.375947 -0.015095 -0.020889 5 C -0.016670 -0.409905 -0.034371 -0.015095 6.350711 0.363852 6 H 0.001203 -0.183392 -0.004969 -0.020889 0.363852 0.611745 7 C -0.007137 0.044836 -0.017754 -0.013330 -0.189500 -0.080686 8 H 0.014266 -0.058226 -0.048310 0.001663 -0.111812 -0.016256 9 C -0.005144 0.005804 0.011550 0.000699 0.033371 0.002016 10 H 0.001745 0.009960 -0.000291 0.000186 -0.021609 -0.044345 11 H -0.000212 0.005182 0.001568 -0.000161 -0.043017 0.011933 12 C 0.000018 -0.010932 0.000067 -0.000308 0.011807 0.004428 13 H -0.000430 -0.000731 0.000485 0.000053 0.012642 0.000940 14 H 0.000241 -0.000175 -0.000133 -0.000068 0.002377 0.001178 15 H 0.000144 0.000548 -0.000017 0.000001 -0.003487 -0.001222 16 O 0.001128 0.048981 0.007342 -0.007844 -0.295736 0.014820 17 O -0.001738 0.018077 0.023129 0.004712 -0.078573 -0.002349 18 O 0.008434 -0.030344 -0.000657 -0.000315 -0.004487 0.027744 19 O 0.000560 0.018794 -0.000588 0.001798 0.008545 -0.004547 20 H 0.000697 -0.000257 -0.000133 -0.000115 -0.001665 -0.003246 7 8 9 10 11 12 1 H -0.007137 0.014266 -0.005144 0.001745 -0.000212 0.000018 2 C 0.044836 -0.058226 0.005804 0.009960 0.005182 -0.010932 3 H -0.017754 -0.048310 0.011550 -0.000291 0.001568 0.000067 4 H -0.013330 0.001663 0.000699 0.000186 -0.000161 -0.000308 5 C -0.189500 -0.111812 0.033371 -0.021609 -0.043017 0.011807 6 H -0.080686 -0.016256 0.002016 -0.044345 0.011933 0.004428 7 C 6.040869 0.008267 -0.202119 -0.046303 -0.016825 0.028398 8 H 0.008267 1.048026 -0.207451 0.049114 -0.020188 -0.019075 9 C -0.202119 -0.207451 6.161993 0.411585 0.380314 -0.063619 10 H -0.046303 0.049114 0.411585 0.592494 -0.079031 -0.032643 11 H -0.016825 -0.020188 0.380314 -0.079031 0.498551 -0.088464 12 C 0.028398 -0.019075 -0.063619 -0.032643 -0.088464 6.020550 13 H -0.008346 -0.021181 0.030814 -0.001702 -0.013038 0.410846 14 H -0.021052 -0.010063 0.003614 -0.016467 0.007075 0.370187 15 H -0.001744 0.003709 -0.026521 0.011772 -0.010024 0.420437 16 O 0.010394 -0.001553 0.032548 0.005780 -0.007380 0.003049 17 O -0.004145 -0.035521 0.013833 -0.003108 0.006311 -0.004941 18 O -0.246361 0.020626 0.000683 -0.029657 0.001457 0.009418 19 O -0.147928 -0.001936 -0.027320 0.037672 -0.005930 0.007357 20 H 0.005432 0.002968 0.000295 0.003274 0.003444 -0.000803 13 14 15 16 17 18 1 H -0.000430 0.000241 0.000144 0.001128 -0.001738 0.008434 2 C -0.000731 -0.000175 0.000548 0.048981 0.018077 -0.030344 3 H 0.000485 -0.000133 -0.000017 0.007342 0.023129 -0.000657 4 H 0.000053 -0.000068 0.000001 -0.007844 0.004712 -0.000315 5 C 0.012642 0.002377 -0.003487 -0.295736 -0.078573 -0.004487 6 H 0.000940 0.001178 -0.001222 0.014820 -0.002349 0.027744 7 C -0.008346 -0.021052 -0.001744 0.010394 -0.004145 -0.246361 8 H -0.021181 -0.010063 0.003709 -0.001553 -0.035521 0.020626 9 C 0.030814 0.003614 -0.026521 0.032548 0.013833 0.000683 10 H -0.001702 -0.016467 0.011772 0.005780 -0.003108 -0.029657 11 H -0.013038 0.007075 -0.010024 -0.007380 0.006311 0.001457 12 C 0.410846 0.370187 0.420437 0.003049 -0.004941 0.009418 13 H 0.363341 0.008414 -0.003021 -0.000233 -0.000544 -0.003316 14 H 0.008414 0.348011 -0.009399 0.000192 0.000163 0.008997 15 H -0.003021 -0.009399 0.357732 0.000373 -0.000020 -0.000318 16 O -0.000233 0.000192 0.000373 8.736302 -0.305031 0.003247 17 O -0.000544 0.000163 -0.000020 -0.305031 8.763983 0.007920 18 O -0.003316 0.008997 -0.000318 0.003247 0.007920 8.940513 19 O -0.000067 0.004039 0.002317 0.005005 -0.001521 -0.216165 20 H -0.001670 0.004842 0.000116 -0.000897 -0.000002 0.022751 19 20 1 H 0.000560 0.000697 2 C 0.018794 -0.000257 3 H -0.000588 -0.000133 4 H 0.001798 -0.000115 5 C 0.008545 -0.001665 6 H -0.004547 -0.003246 7 C -0.147928 0.005432 8 H -0.001936 0.002968 9 C -0.027320 0.000295 10 H 0.037672 0.003274 11 H -0.005930 0.003444 12 C 0.007357 -0.000803 13 H -0.000067 -0.001670 14 H 0.004039 0.004842 15 H 0.002317 0.000116 16 O 0.005005 -0.000897 17 O -0.001521 -0.000002 18 O -0.216165 0.022751 19 O 8.490588 0.148462 20 H 0.148462 0.678950 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006955 0.003564 -0.001887 -0.005244 0.002202 0.001722 2 C 0.003564 -0.007838 -0.009764 -0.001620 0.018166 -0.001443 3 H -0.001887 -0.009764 -0.000512 0.001332 0.006514 -0.000617 4 H -0.005244 -0.001620 0.001332 0.006449 -0.002549 -0.001387 5 C 0.002202 0.018166 0.006514 -0.002549 -0.043307 -0.006705 6 H 0.001722 -0.001443 -0.000617 -0.001387 -0.006705 0.002360 7 C -0.012927 0.011818 0.010930 0.005504 0.016347 0.000813 8 H 0.003867 0.004305 -0.004198 -0.000962 -0.015189 0.000594 9 C 0.001357 0.001528 -0.000622 -0.000451 -0.002014 0.000424 10 H 0.000496 0.000721 -0.000318 -0.000088 -0.005509 0.000155 11 H 0.000014 -0.000059 -0.000007 -0.000044 0.003250 -0.000233 12 C 0.000142 0.000139 -0.000058 -0.000067 0.000481 0.000121 13 H -0.000033 -0.000113 -0.000013 0.000009 -0.001135 -0.000111 14 H 0.000042 0.000053 -0.000007 -0.000016 -0.000451 0.000019 15 H -0.000001 0.000036 0.000016 0.000003 0.000664 0.000055 16 O -0.001831 -0.013107 0.000391 0.003513 -0.006638 0.004657 17 O 0.003288 -0.003611 -0.006528 -0.004762 0.020408 0.001675 18 O -0.003095 0.001726 0.002130 0.000826 0.003479 0.000616 19 O 0.001149 -0.001158 -0.000595 -0.000331 -0.001746 -0.000202 20 H -0.000137 -0.000004 0.000021 0.000017 0.000108 -0.000104 7 8 9 10 11 12 1 H -0.012927 0.003867 0.001357 0.000496 0.000014 0.000142 2 C 0.011818 0.004305 0.001528 0.000721 -0.000059 0.000139 3 H 0.010930 -0.004198 -0.000622 -0.000318 -0.000007 -0.000058 4 H 0.005504 -0.000962 -0.000451 -0.000088 -0.000044 -0.000067 5 C 0.016347 -0.015189 -0.002014 -0.005509 0.003250 0.000481 6 H 0.000813 0.000594 0.000424 0.000155 -0.000233 0.000121 7 C 0.033428 -0.035436 -0.005882 -0.013391 0.005823 -0.000200 8 H -0.035436 0.039039 0.007546 0.006843 -0.003499 -0.000643 9 C -0.005882 0.007546 0.002985 0.003499 -0.003188 0.001222 10 H -0.013391 0.006843 0.003499 0.018037 -0.005622 -0.002016 11 H 0.005823 -0.003499 -0.003188 -0.005622 0.001566 0.000570 12 C -0.000200 -0.000643 0.001222 -0.002016 0.000570 -0.001228 13 H 0.000281 0.000994 0.000071 0.000892 -0.000401 0.000358 14 H 0.002163 0.000361 -0.001148 -0.000682 0.000003 0.000162 15 H -0.000873 -0.000466 0.000478 -0.001070 0.000689 -0.000062 16 O -0.002619 0.011550 -0.000879 0.006633 -0.007909 0.000739 17 O -0.006006 -0.006971 0.002552 -0.002246 0.003579 -0.001623 18 O 0.005910 -0.010461 -0.004123 -0.006616 0.001683 0.000440 19 O -0.000808 0.001684 0.001984 0.001474 -0.000166 -0.000495 20 H 0.000467 -0.000256 -0.000319 -0.000294 0.000007 0.000041 13 14 15 16 17 18 1 H -0.000033 0.000042 -0.000001 -0.001831 0.003288 -0.003095 2 C -0.000113 0.000053 0.000036 -0.013107 -0.003611 0.001726 3 H -0.000013 -0.000007 0.000016 0.000391 -0.006528 0.002130 4 H 0.000009 -0.000016 0.000003 0.003513 -0.004762 0.000826 5 C -0.001135 -0.000451 0.000664 -0.006638 0.020408 0.003479 6 H -0.000111 0.000019 0.000055 0.004657 0.001675 0.000616 7 C 0.000281 0.002163 -0.000873 -0.002619 -0.006006 0.005910 8 H 0.000994 0.000361 -0.000466 0.011550 -0.006971 -0.010461 9 C 0.000071 -0.001148 0.000478 -0.000879 0.002552 -0.004123 10 H 0.000892 -0.000682 -0.001070 0.006633 -0.002246 -0.006616 11 H -0.000401 0.000003 0.000689 -0.007909 0.003579 0.001683 12 C 0.000358 0.000162 -0.000062 0.000739 -0.001623 0.000440 13 H 0.000811 -0.000444 -0.000208 0.000391 -0.000051 -0.000733 14 H -0.000444 -0.000372 0.000512 0.000003 -0.000047 -0.000088 15 H -0.000208 0.000512 -0.000025 -0.000142 0.000034 0.000395 16 O 0.000391 0.000003 -0.000142 0.470272 -0.167884 -0.003057 17 O -0.000051 -0.000047 0.000034 -0.167884 0.868361 0.001281 18 O -0.000733 -0.000088 0.000395 -0.003057 0.001281 0.011721 19 O -0.000013 -0.000084 -0.000005 0.000533 0.000053 -0.001835 20 H -0.000022 -0.000041 0.000038 -0.000023 0.000012 0.000635 19 20 1 H 0.001149 -0.000137 2 C -0.001158 -0.000004 3 H -0.000595 0.000021 4 H -0.000331 0.000017 5 C -0.001746 0.000108 6 H -0.000202 -0.000104 7 C -0.000808 0.000467 8 H 0.001684 -0.000256 9 C 0.001984 -0.000319 10 H 0.001474 -0.000294 11 H -0.000166 0.000007 12 C -0.000495 0.000041 13 H -0.000013 -0.000022 14 H -0.000084 -0.000041 15 H -0.000005 0.000038 16 O 0.000533 -0.000023 17 O 0.000053 0.000012 18 O -0.001835 0.000635 19 O 0.000967 -0.000072 20 H -0.000072 -0.000041 Mulliken charges and spin densities: 1 2 1 H 0.326976 -0.000355 2 C -1.186103 0.003339 3 H 0.258203 -0.003792 4 H 0.240490 0.000134 5 C 0.442621 -0.013623 6 H 0.322044 0.002410 7 C 0.865033 0.015340 8 H 0.402931 -0.001297 9 C -0.556946 0.005020 10 H 0.151571 0.000898 11 H 0.368436 -0.003944 12 C -1.065777 -0.001977 13 H 0.226744 0.000529 14 H 0.298026 -0.000060 15 H 0.258621 0.000069 16 O -0.250486 0.294593 17 O -0.400635 0.701513 18 O -0.520171 0.000835 19 O -0.319135 0.000336 20 H 0.137558 0.000031 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.360433 -0.000674 5 C 0.764665 -0.011213 7 C 1.267964 0.014043 9 C -0.036939 0.001974 12 C -0.282387 -0.001438 16 O -0.250486 0.294593 17 O -0.400635 0.701513 18 O -0.520171 0.000835 19 O -0.181577 0.000367 Electronic spatial extent (au): = 1341.9206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3117 Y= 0.6346 Z= 0.9045 Tot= 2.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9716 YY= -58.0757 ZZ= -54.7635 XY= 4.6071 XZ= -1.4517 YZ= 1.1344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2987 YY= -2.8055 ZZ= 0.5068 XY= 4.6071 XZ= -1.4517 YZ= 1.1344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1958 YYY= 0.8939 ZZZ= 0.6548 XYY= -5.3650 XXY= 20.7837 XXZ= 6.5221 XZZ= 1.7912 YZZ= 0.4684 YYZ= 1.6555 XYZ= -2.2311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.5335 YYYY= -582.1788 ZZZZ= -157.4814 XXXY= -38.0290 XXXZ= -10.8308 YYYX= -18.6689 YYYZ= -1.3786 ZZZX= -3.1875 ZZZY= 6.2698 XXYY= -249.5166 XXZZ= -185.7879 YYZZ= -123.0019 XXYZ= 5.1566 YYXZ= -3.0898 ZZXY= -7.4135 N-N= 5.095350377664D+02 E-N=-2.185960022178D+03 KE= 4.950163643404D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00042 -1.89658 -0.67675 -0.63263 2 C(13) 0.00366 4.11194 1.46724 1.37160 3 H(1) -0.00003 -0.12405 -0.04426 -0.04138 4 H(1) -0.00028 -1.26937 -0.45294 -0.42341 5 C(13) -0.01020 -11.46227 -4.09002 -3.82340 6 H(1) -0.00035 -1.58376 -0.56513 -0.52829 7 C(13) 0.00345 3.88398 1.38590 1.29556 8 H(1) -0.00006 -0.25317 -0.09034 -0.08445 9 C(13) -0.00050 -0.55924 -0.19955 -0.18654 10 H(1) 0.00002 0.08934 0.03188 0.02980 11 H(1) 0.00006 0.25327 0.09037 0.08448 12 C(13) -0.00005 -0.06077 -0.02169 -0.02027 13 H(1) 0.00000 -0.00863 -0.00308 -0.00288 14 H(1) 0.00003 0.13926 0.04969 0.04645 15 H(1) 0.00004 0.18506 0.06603 0.06173 16 O(17) 0.04060 -24.60873 -8.78101 -8.20859 17 O(17) 0.03975 -24.09875 -8.59903 -8.03848 18 O(17) 0.00001 -0.00453 -0.00162 -0.00151 19 O(17) -0.00043 0.26239 0.09363 0.08752 20 H(1) -0.00002 -0.08078 -0.02882 -0.02694 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002410 0.005501 -0.003091 2 Atom -0.010965 0.011978 -0.001012 3 Atom -0.007841 0.009883 -0.002042 4 Atom -0.003804 0.009240 -0.005436 5 Atom -0.001018 0.009587 -0.008569 6 Atom -0.001305 0.005576 -0.004272 7 Atom 0.009922 -0.009225 -0.000696 8 Atom 0.007862 -0.005506 -0.002357 9 Atom 0.007426 -0.003698 -0.003728 10 Atom 0.004136 -0.002597 -0.001539 11 Atom 0.010099 -0.005091 -0.005008 12 Atom 0.003225 -0.001573 -0.001652 13 Atom 0.002963 -0.001560 -0.001404 14 Atom 0.002138 -0.001059 -0.001079 15 Atom 0.002017 -0.000960 -0.001057 16 Atom 0.887290 -0.027615 -0.859675 17 Atom 1.607346 -0.099161 -1.508185 18 Atom 0.011287 -0.005323 -0.005964 19 Atom -0.001260 0.001417 -0.000158 20 Atom 0.001253 -0.000202 -0.001051 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002617 -0.000253 -0.001045 2 Atom 0.004495 -0.007902 -0.014159 3 Atom -0.001305 -0.000067 -0.006933 4 Atom 0.004310 0.000391 0.000678 5 Atom -0.011783 -0.000902 0.000450 6 Atom -0.008504 -0.005478 0.008196 7 Atom -0.000800 0.017055 0.007224 8 Atom -0.007626 0.007198 -0.002488 9 Atom -0.000328 -0.001405 -0.000083 10 Atom -0.001078 -0.002731 0.000394 11 Atom 0.005311 -0.004198 -0.000673 12 Atom 0.000359 0.000204 0.000048 13 Atom 0.000832 0.001226 0.000276 14 Atom -0.000319 0.000294 -0.000016 15 Atom 0.000640 -0.000252 -0.000035 16 Atom 1.117225 0.017314 -0.007088 17 Atom 2.080663 0.017128 -0.012597 18 Atom -0.001277 0.001499 -0.000793 19 Atom -0.001886 -0.000056 0.003484 20 Atom -0.001417 -0.000327 0.000210 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.991 -0.710 -0.664 0.6633 0.2671 0.6990 1 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 -0.6934 -0.1318 0.7084 Bcc 0.0064 3.404 1.215 1.135 -0.2814 0.9546 -0.0978 Baa -0.0158 -2.125 -0.758 -0.709 0.7931 0.1696 0.5850 2 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 -0.5623 0.5730 0.5962 Bcc 0.0230 3.086 1.101 1.029 0.2340 0.8018 -0.5498 Baa -0.0080 -4.287 -1.530 -1.430 0.9762 0.1364 0.1688 3 H(1) Bbb -0.0051 -2.718 -0.970 -0.907 -0.2099 0.3956 0.8941 Bcc 0.0131 7.005 2.500 2.337 -0.0552 0.9082 -0.4148 Baa -0.0055 -2.958 -1.056 -0.987 -0.3699 0.0653 0.9268 4 H(1) Bbb -0.0050 -2.683 -0.957 -0.895 0.8833 -0.2845 0.3726 Bcc 0.0106 5.641 2.013 1.882 0.2880 0.9564 0.0475 Baa -0.0091 -1.225 -0.437 -0.409 0.6172 0.3719 0.6934 5 C(13) Bbb -0.0081 -1.087 -0.388 -0.363 -0.5692 -0.3974 0.7198 Bcc 0.0172 2.313 0.825 0.771 -0.5432 0.8389 0.0336 Baa -0.0090 -4.827 -1.722 -1.610 0.2290 -0.3712 0.8999 6 H(1) Bbb -0.0070 -3.755 -1.340 -1.252 0.8337 0.5520 0.0155 Bcc 0.0161 8.582 3.062 2.863 -0.5025 0.7467 0.4359 Baa -0.0180 -2.410 -0.860 -0.804 -0.4305 -0.5984 0.6757 7 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.4406 0.7927 0.4212 Bcc 0.0229 3.073 1.097 1.025 0.7877 0.1164 0.6049 Baa -0.0091 -4.850 -1.731 -1.618 0.4653 0.8673 -0.1770 8 H(1) Bbb -0.0056 -2.991 -1.067 -0.998 -0.2879 0.3374 0.8962 Bcc 0.0147 7.841 2.798 2.615 0.8370 -0.3661 0.4067 Baa -0.0040 -0.532 -0.190 -0.177 0.1227 0.4340 0.8925 9 C(13) Bbb -0.0036 -0.490 -0.175 -0.163 -0.0284 0.9005 -0.4339 Bcc 0.0076 1.021 0.364 0.341 0.9920 -0.0279 -0.1228 Baa -0.0028 -1.479 -0.528 -0.493 0.2273 0.9534 0.1986 10 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 0.3240 -0.2663 0.9078 Bcc 0.0054 2.882 1.028 0.961 0.9184 -0.1420 -0.3694 Baa -0.0071 -3.786 -1.351 -1.263 -0.3633 0.8037 -0.4712 11 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 0.0508 0.5221 0.8514 Bcc 0.0128 6.813 2.431 2.272 0.9303 0.2853 -0.2305 Baa -0.0017 -0.225 -0.080 -0.075 -0.0094 -0.3945 0.9188 12 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 -0.0849 0.9159 0.3924 Bcc 0.0033 0.438 0.156 0.146 0.9963 0.0743 0.0421 Baa -0.0018 -0.947 -0.338 -0.316 -0.0774 -0.6599 0.7474 13 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 -0.2946 0.7313 0.6152 Bcc 0.0034 1.834 0.654 0.612 0.9525 0.1725 0.2510 Baa -0.0011 -0.594 -0.212 -0.198 -0.1265 -0.4998 0.8568 14 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 0.0389 0.8606 0.5078 Bcc 0.0022 1.171 0.418 0.391 0.9912 -0.0976 0.0894 Baa -0.0011 -0.588 -0.210 -0.196 -0.2104 0.8082 -0.5500 15 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 -0.0469 0.5536 0.8314 Bcc 0.0022 1.157 0.413 0.386 0.9765 0.2007 -0.0786 Baa -0.8626 62.414 22.271 20.819 -0.1034 0.1467 0.9838 16 O(17) Bbb -0.7746 56.048 19.999 18.696 -0.5476 0.8173 -0.1795 Bcc 1.6371 -118.462 -42.270 -39.515 0.8303 0.5572 0.0042 Baa -1.5226 110.172 39.312 36.749 -0.3261 0.4839 0.8121 17 O(17) Bbb -1.4804 107.118 38.222 35.731 -0.4516 0.6750 -0.5835 Bcc 3.0029 -217.290 -77.534 -72.480 0.8305 0.5570 0.0016 Baa -0.0065 0.472 0.168 0.157 -0.0336 0.5277 0.8487 18 O(17) Bbb -0.0050 0.362 0.129 0.121 0.1143 0.8457 -0.5213 Bcc 0.0115 -0.834 -0.298 -0.278 0.9929 -0.0794 0.0887 Baa -0.0036 0.259 0.092 0.086 -0.4863 -0.6160 0.6197 19 O(17) Bbb -0.0010 0.074 0.026 0.025 0.8355 -0.1201 0.5362 Bcc 0.0046 -0.333 -0.119 -0.111 -0.2559 0.7786 0.5730 Baa -0.0011 -0.587 -0.209 -0.196 -0.0388 -0.2851 0.9577 20 H(1) Bbb -0.0011 -0.568 -0.203 -0.190 0.5300 0.8066 0.2616 Bcc 0.0022 1.155 0.412 0.385 0.8471 -0.5177 -0.1198 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.2362486 326,2.3186662987,-0.3784515667\C,1.8019951425,1.3934227949,-0.30000515 06\H,2.0471032148,1.0471404376,-1.3025842666\H,2.7251931983,1.59011892 11,0.2428117495\C,0.9780254902,0.3609601517,0.433606505\H,0.740033132, 0.6961248392,1.4422816734\C,-0.3066841489,-0.0516820913,-0.2958515604\ H,-0.0191036901,-0.5030270257,-1.2491814533\C,-1.1661642902,-1.0221805 84,0.50065343\H,-1.4538564866,-0.5494642518,1.4419415033\H,-0.54734132 57,-1.8805458391,0.7629219553\C,-2.3986085703,-1.4862170324,-0.2635864 841\H,-2.1171207686,-1.9953489421,-1.1862834352\H,-3.0407478865,-0.648 47438,-0.5367563944\H,-2.9874290403,-2.1798031317,0.3351421704\O,1.772 3106156,-0.8364741066,0.6924759349\O,2.1647893913,-1.4217775851,-0.401 5828375\O,-1.020544463,1.0978333531,-0.727308957\O,-1.412495097,1.8523 085432,0.4208139798\H,-2.3625470501,1.7007466301,0.4348682043\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8630694\S2=0.754619\S2-1=0.\S2A=0. 750014\RMSD=7.511e-09\RMSF=5.059e-06\Dipole=-0.9136047,0.2601131,0.337 3374\Quadrupole=1.7568277,-2.0611575,0.3043299,3.3772974,-1.1374199,0. 9494492\PG=C01 [X(C5H11O4)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 3 days 7 hours 44 minutes 44.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:04:00 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.2362486326,2.3186662987,-0.3784515667 C,0,1.8019951425,1.3934227949,-0.3000051506 H,0,2.0471032148,1.0471404376,-1.3025842666 H,0,2.7251931983,1.5901189211,0.2428117495 C,0,0.9780254902,0.3609601517,0.433606505 H,0,0.740033132,0.6961248392,1.4422816734 C,0,-0.3066841489,-0.0516820913,-0.2958515604 H,0,-0.0191036901,-0.5030270257,-1.2491814533 C,0,-1.1661642902,-1.022180584,0.50065343 H,0,-1.4538564866,-0.5494642518,1.4419415033 H,0,-0.5473413257,-1.8805458391,0.7629219553 C,0,-2.3986085703,-1.4862170324,-0.2635864841 H,0,-2.1171207686,-1.9953489421,-1.1862834352 H,0,-3.0407478865,-0.64847438,-0.5367563944 H,0,-2.9874290403,-2.1798031317,0.3351421704 O,0,1.7723106156,-0.8364741066,0.6924759349 O,0,2.1647893913,-1.4217775851,-0.4015828375 O,0,-1.020544463,1.0978333531,-0.727308957 O,0,-1.412495097,1.8523085432,0.4208139798 H,0,-2.3625470501,1.7007466301,0.4348682043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.511 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5339 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4601 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5215 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4203 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5226 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3014 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4287 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7459 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8683 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.435 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0061 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6441 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1052 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.0085 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.1831 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 110.4764 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8871 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.9488 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.622 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7841 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.3131 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.3471 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9833 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 101.6218 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 113.0393 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.9036 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.9091 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8845 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4416 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5711 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.892 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9745 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.6111 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.8398 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3785 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8957 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9764 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.5736 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.7349 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.5046 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.9101 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.9727 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.2526 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.281 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.8362 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.9385 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.7164 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.4008 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.626 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 61.848 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -176.212 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -48.3088 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -172.676 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -50.736 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 77.1671 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -61.9301 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 60.0099 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -172.0869 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -62.4877 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 179.4661 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 63.4757 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 60.034 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -55.1214 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -176.7582 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -179.2623 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 65.5822 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -56.0545 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -66.4579 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 178.3867 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 56.75 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) -62.78 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -176.9123 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) 65.2733 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.0036 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.7275 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.8749 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.719 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.5499 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.8477 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.5064 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.7625 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.3649 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -108.8814 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 1.236249 2.318666 -0.378452 2 6 0 1.801995 1.393423 -0.300005 3 1 0 2.047103 1.047140 -1.302584 4 1 0 2.725193 1.590119 0.242812 5 6 0 0.978025 0.360960 0.433607 6 1 0 0.740033 0.696125 1.442282 7 6 0 -0.306684 -0.051682 -0.295852 8 1 0 -0.019104 -0.503027 -1.249181 9 6 0 -1.166164 -1.022181 0.500653 10 1 0 -1.453856 -0.549464 1.441942 11 1 0 -0.547341 -1.880546 0.762922 12 6 0 -2.398609 -1.486217 -0.263586 13 1 0 -2.117121 -1.995349 -1.186283 14 1 0 -3.040748 -0.648474 -0.536756 15 1 0 -2.987429 -2.179803 0.335142 16 8 0 1.772311 -0.836474 0.692476 17 8 0 2.164789 -1.421778 -0.401583 18 8 0 -1.020544 1.097833 -0.727309 19 8 0 -1.412495 1.852309 0.420814 20 1 0 -2.362547 1.700747 0.434868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087336 0.000000 3 H 1.768696 1.088648 0.000000 4 H 1.770227 1.088868 1.772817 0.000000 5 C 2.135118 1.510990 2.151309 2.144721 0.000000 6 H 2.488763 2.156282 3.060381 2.485722 1.089221 7 C 2.829490 2.556340 2.785900 3.489692 1.533904 8 H 3.208743 2.795328 2.583618 3.760116 2.138344 9 C 4.207811 3.909752 4.225973 4.693959 2.552474 10 H 4.333205 4.172500 4.726340 4.845636 2.785617 11 H 4.702904 4.167501 4.423664 4.798490 2.731216 12 C 5.263318 5.093007 5.221280 5.997802 3.911496 13 H 5.523442 5.256304 5.158588 6.192406 4.213807 14 H 5.207848 5.260946 5.417364 6.234188 4.255714 15 H 6.211674 6.009155 6.200147 6.845063 4.710627 16 O 3.374783 2.440971 2.757495 2.645475 1.460052 17 O 3.854042 2.840298 2.630819 3.130626 2.298718 18 O 2.589450 2.869964 3.121534 3.900517 2.425900 19 O 2.805737 3.326124 3.948065 4.149806 2.817600 20 H 3.740942 4.240035 4.784450 5.092566 3.599230 6 7 8 9 10 6 H 0.000000 7 C 2.162392 0.000000 8 H 3.042734 1.093276 0.000000 9 C 2.733647 1.521510 2.155734 0.000000 10 H 2.522825 2.140962 3.050052 1.091902 0.000000 11 H 2.959408 2.126890 2.495026 1.090192 1.747746 12 C 4.186129 2.536746 2.756829 1.522600 2.163074 13 H 4.724057 2.801498 2.575394 2.167287 3.072144 14 H 4.474242 2.808790 3.107899 2.174842 2.538360 15 H 4.836393 3.480438 3.759337 2.164368 2.496969 16 O 1.994158 2.432059 2.662778 2.950579 3.324489 17 O 3.148853 2.827812 2.516330 3.474041 4.153807 18 O 2.822787 1.420260 1.959078 2.454293 2.758078 19 O 2.648308 2.315515 3.205937 2.886129 2.610158 20 H 3.413232 2.798487 3.631029 2.974894 2.627425 11 12 13 14 15 11 H 0.000000 12 C 2.153231 0.000000 13 H 2.505352 1.090789 0.000000 14 H 3.069893 1.090311 1.757567 0.000000 15 H 2.495311 1.089150 1.762440 1.762957 0.000000 16 O 2.544766 4.328139 4.472181 4.971105 4.958562 17 O 2.987004 4.565939 4.390842 5.264398 5.259536 18 O 3.363845 2.965032 3.313746 2.677148 3.967410 19 O 3.847042 3.547757 4.228916 3.134017 4.329628 20 H 4.028430 3.262802 4.043450 2.631131 3.931805 16 17 18 19 20 16 O 0.000000 17 O 1.301378 0.000000 18 O 3.682034 4.074419 0.000000 19 O 4.176882 4.918632 1.428651 0.000000 20 H 4.858076 5.562965 1.874868 0.962168 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 1.229385 2.326257 -0.345711 2 6 0 1.798361 1.400967 -0.296707 3 1 0 2.030450 1.078865 -1.310383 4 1 0 2.728483 1.587424 0.237841 5 6 0 0.987045 0.349423 0.423788 6 1 0 0.762182 0.660287 1.443200 7 6 0 -0.306612 -0.049537 -0.297423 8 1 0 -0.031126 -0.477708 -1.264909 9 6 0 -1.152716 -1.040699 0.487879 10 1 0 -1.428531 -0.590881 1.443829 11 1 0 -0.528293 -1.903281 0.721474 12 6 0 -2.394469 -1.490085 -0.270021 13 1 0 -2.124515 -1.976759 -1.208154 14 1 0 -3.042307 -0.647929 -0.514676 15 1 0 -2.973326 -2.199059 0.320341 16 8 0 1.787673 -0.851580 0.643644 17 8 0 2.166426 -1.410101 -0.469093 18 8 0 -1.029088 1.107810 -0.692029 19 8 0 -1.406971 1.834194 0.478704 20 1 0 -2.356375 1.679777 0.502247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0668570 1.2698960 0.8978593 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5475971007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5350377664 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p24.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) = -497.863069401 A.U. after 1 cycles NFock= 1 Conv=0.38D-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 0.10502213D+03 **** Warning!!: The largest beta MO coefficient is 0.10949411D+03 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= 5.98D+01 1.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D+01 5.38D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.67D-01 8.34D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-02 1.15D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-04 1.11D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-06 8.58D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-08 8.41D-06. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-10 7.70D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-12 8.39D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-14 1.05D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.30D-15 4.09D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-15 4.53D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.13D-15 3.57D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 81.79 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 -- -19.37556 -19.32666 -19.32373 -19.32267 -10.35741 Alpha occ. eigenvalues -- -10.35436 -10.29350 -10.28386 -10.28376 -1.31014 Alpha occ. eigenvalues -- -1.24939 -1.03726 -0.98904 -0.89201 -0.85905 Alpha occ. eigenvalues -- -0.79265 -0.71401 -0.69980 -0.64068 -0.62752 Alpha occ. eigenvalues -- -0.60046 -0.58379 -0.57506 -0.56458 -0.53424 Alpha occ. eigenvalues -- -0.51769 -0.49976 -0.49361 -0.47979 -0.45752 Alpha occ. eigenvalues -- -0.44647 -0.43723 -0.43235 -0.40403 -0.37784 Alpha occ. eigenvalues -- -0.36907 -0.35616 Alpha virt. eigenvalues -- 0.02556 0.03554 0.03893 0.04154 0.05310 Alpha virt. eigenvalues -- 0.05497 0.06020 0.06432 0.06940 0.07783 Alpha virt. eigenvalues -- 0.08170 0.08915 0.10164 0.10738 0.11204 Alpha virt. eigenvalues -- 0.11590 0.11751 0.12702 0.12902 0.13264 Alpha virt. eigenvalues -- 0.13672 0.13916 0.14135 0.14835 0.15417 Alpha virt. eigenvalues -- 0.15777 0.16263 0.16695 0.17023 0.17589 Alpha virt. eigenvalues -- 0.18488 0.18738 0.19852 0.20280 0.20646 Alpha virt. eigenvalues -- 0.21399 0.21753 0.22379 0.22490 0.23457 Alpha virt. eigenvalues -- 0.24026 0.24294 0.24768 0.24840 0.25021 Alpha virt. eigenvalues -- 0.25601 0.26031 0.26513 0.27492 0.28178 Alpha virt. eigenvalues -- 0.28464 0.28869 0.29405 0.29862 0.30885 Alpha virt. eigenvalues -- 0.31095 0.31477 0.32232 0.32688 0.33684 Alpha virt. eigenvalues -- 0.34065 0.34422 0.34477 0.34798 0.35436 Alpha virt. eigenvalues -- 0.35589 0.36522 0.37126 0.37823 0.37971 Alpha virt. eigenvalues -- 0.38551 0.38623 0.39297 0.39512 0.39991 Alpha virt. eigenvalues -- 0.40125 0.40877 0.41030 0.42077 0.42851 Alpha virt. eigenvalues -- 0.43301 0.43459 0.43840 0.44457 0.45193 Alpha virt. eigenvalues -- 0.45581 0.46001 0.46451 0.47201 0.47367 Alpha virt. eigenvalues -- 0.47865 0.48086 0.48897 0.50287 0.50567 Alpha virt. eigenvalues -- 0.50958 0.51159 0.51358 0.52583 0.53009 Alpha virt. eigenvalues -- 0.53305 0.53827 0.54019 0.54919 0.55035 Alpha virt. eigenvalues -- 0.56120 0.56312 0.56941 0.57430 0.58127 Alpha virt. eigenvalues -- 0.59345 0.59615 0.60019 0.60122 0.60727 Alpha virt. eigenvalues -- 0.61542 0.61839 0.63006 0.64434 0.65851 Alpha virt. eigenvalues -- 0.66145 0.66808 0.67658 0.68291 0.69094 Alpha virt. eigenvalues -- 0.70408 0.71460 0.72099 0.72899 0.73214 Alpha virt. eigenvalues -- 0.74300 0.74563 0.74755 0.75616 0.76149 Alpha virt. eigenvalues -- 0.77197 0.77714 0.78406 0.79330 0.79611 Alpha virt. eigenvalues -- 0.80186 0.80974 0.81243 0.82527 0.83419 Alpha virt. eigenvalues -- 0.83553 0.83762 0.84911 0.85106 0.85846 Alpha virt. eigenvalues -- 0.86148 0.86691 0.86742 0.87875 0.88342 Alpha virt. eigenvalues -- 0.89335 0.89408 0.90797 0.91269 0.92168 Alpha virt. eigenvalues -- 0.92609 0.92890 0.93973 0.94483 0.95083 Alpha virt. eigenvalues -- 0.95406 0.96374 0.97382 0.97668 0.98228 Alpha virt. eigenvalues -- 0.98773 0.99596 0.99897 1.00567 1.01533 Alpha virt. eigenvalues -- 1.02011 1.03378 1.03944 1.04314 1.04697 Alpha virt. eigenvalues -- 1.05220 1.05663 1.06547 1.07111 1.07546 Alpha virt. eigenvalues -- 1.08947 1.09370 1.09853 1.10826 1.11658 Alpha virt. eigenvalues -- 1.11827 1.13263 1.13769 1.14494 1.15071 Alpha virt. eigenvalues -- 1.15579 1.16113 1.17207 1.17978 1.18730 Alpha virt. eigenvalues -- 1.20131 1.20482 1.21429 1.21753 1.22146 Alpha virt. eigenvalues -- 1.23694 1.24181 1.24672 1.25807 1.26049 Alpha virt. eigenvalues -- 1.26879 1.27727 1.28497 1.29176 1.29805 Alpha virt. eigenvalues -- 1.31648 1.32072 1.32609 1.33114 1.33297 Alpha virt. eigenvalues -- 1.35126 1.35312 1.36158 1.37619 1.38059 Alpha virt. eigenvalues -- 1.39001 1.39707 1.39903 1.41690 1.42783 Alpha virt. eigenvalues -- 1.43502 1.44132 1.45018 1.45485 1.46112 Alpha virt. eigenvalues -- 1.47066 1.47678 1.47986 1.49584 1.50402 Alpha virt. eigenvalues -- 1.51002 1.51740 1.52429 1.54223 1.54861 Alpha virt. eigenvalues -- 1.55138 1.56331 1.57748 1.58213 1.58673 Alpha virt. eigenvalues -- 1.59515 1.60085 1.60769 1.61008 1.61542 Alpha virt. eigenvalues -- 1.62656 1.63677 1.63879 1.64515 1.65461 Alpha virt. eigenvalues -- 1.66229 1.67259 1.67789 1.68747 1.69145 Alpha virt. eigenvalues -- 1.69633 1.70381 1.71235 1.71957 1.72941 Alpha virt. eigenvalues -- 1.73125 1.74595 1.74664 1.76057 1.76745 Alpha virt. eigenvalues -- 1.77195 1.77829 1.79212 1.79946 1.81009 Alpha virt. eigenvalues -- 1.82088 1.83701 1.84547 1.85905 1.86567 Alpha virt. eigenvalues -- 1.87003 1.88284 1.89169 1.89880 1.90765 Alpha virt. eigenvalues -- 1.91217 1.92219 1.93394 1.93734 1.94273 Alpha virt. eigenvalues -- 1.96526 1.98148 1.98962 1.99808 2.00994 Alpha virt. eigenvalues -- 2.01606 2.02030 2.04049 2.05232 2.05570 Alpha virt. eigenvalues -- 2.07442 2.08168 2.08705 2.09923 2.11119 Alpha virt. eigenvalues -- 2.12192 2.13054 2.13593 2.14712 2.15229 Alpha virt. eigenvalues -- 2.16387 2.17052 2.17935 2.18213 2.19364 Alpha virt. eigenvalues -- 2.19761 2.21178 2.22913 2.23551 2.24782 Alpha virt. eigenvalues -- 2.25753 2.27083 2.28615 2.29362 2.30551 Alpha virt. eigenvalues -- 2.31195 2.32065 2.32944 2.34556 2.35534 Alpha virt. eigenvalues -- 2.36325 2.37953 2.39085 2.40063 2.42405 Alpha virt. eigenvalues -- 2.44570 2.45812 2.47696 2.48873 2.51806 Alpha virt. eigenvalues -- 2.52220 2.53365 2.53801 2.56270 2.56511 Alpha virt. eigenvalues -- 2.58656 2.61818 2.63135 2.64078 2.67728 Alpha virt. eigenvalues -- 2.68801 2.70371 2.71180 2.72225 2.74984 Alpha virt. eigenvalues -- 2.75594 2.77888 2.78995 2.80384 2.81668 Alpha virt. eigenvalues -- 2.83252 2.86866 2.87836 2.89212 2.91263 Alpha virt. eigenvalues -- 2.94397 2.94979 2.96663 2.98820 3.02306 Alpha virt. eigenvalues -- 3.03714 3.06783 3.07306 3.08551 3.09702 Alpha virt. eigenvalues -- 3.11872 3.14434 3.17069 3.19028 3.19237 Alpha virt. eigenvalues -- 3.21818 3.23470 3.25288 3.25745 3.26747 Alpha virt. eigenvalues -- 3.30889 3.32691 3.32777 3.34215 3.36597 Alpha virt. eigenvalues -- 3.38418 3.38958 3.40714 3.41538 3.43736 Alpha virt. eigenvalues -- 3.45416 3.46130 3.46874 3.47453 3.48980 Alpha virt. eigenvalues -- 3.49730 3.51506 3.51544 3.53162 3.55224 Alpha virt. eigenvalues -- 3.56855 3.57912 3.59678 3.60218 3.62905 Alpha virt. eigenvalues -- 3.63370 3.64756 3.66921 3.67510 3.68887 Alpha virt. eigenvalues -- 3.69885 3.71458 3.72900 3.73186 3.74706 Alpha virt. eigenvalues -- 3.75309 3.75892 3.76071 3.78844 3.79157 Alpha virt. eigenvalues -- 3.81504 3.81925 3.84099 3.85512 3.87590 Alpha virt. eigenvalues -- 3.89315 3.90416 3.91202 3.93150 3.94953 Alpha virt. eigenvalues -- 3.95456 3.97168 3.97473 3.98793 4.00339 Alpha virt. eigenvalues -- 4.02593 4.03830 4.04592 4.05070 4.07064 Alpha virt. eigenvalues -- 4.08025 4.08958 4.10412 4.11774 4.13026 Alpha virt. eigenvalues -- 4.14887 4.15438 4.16199 4.18658 4.20308 Alpha virt. eigenvalues -- 4.20942 4.23115 4.26672 4.27460 4.29843 Alpha virt. eigenvalues -- 4.30051 4.32419 4.33037 4.35355 4.36665 Alpha virt. eigenvalues -- 4.38859 4.39025 4.40010 4.41977 4.42421 Alpha virt. eigenvalues -- 4.43568 4.45030 4.47553 4.48717 4.50352 Alpha virt. eigenvalues -- 4.53127 4.54183 4.55309 4.57031 4.59059 Alpha virt. eigenvalues -- 4.59208 4.61160 4.61634 4.63052 4.63872 Alpha virt. eigenvalues -- 4.65373 4.65542 4.67412 4.68236 4.70086 Alpha virt. eigenvalues -- 4.70633 4.73065 4.73946 4.77048 4.82358 Alpha virt. eigenvalues -- 4.82422 4.85348 4.85554 4.88444 4.89609 Alpha virt. eigenvalues -- 4.91041 4.91287 4.94398 4.96531 4.98769 Alpha virt. eigenvalues -- 5.00102 5.01010 5.03003 5.04503 5.06064 Alpha virt. eigenvalues -- 5.07596 5.09066 5.09863 5.11054 5.12827 Alpha virt. eigenvalues -- 5.13666 5.16142 5.18111 5.19484 5.20095 Alpha virt. eigenvalues -- 5.20846 5.22846 5.24555 5.25737 5.27290 Alpha virt. eigenvalues -- 5.28052 5.30794 5.33849 5.36015 5.40832 Alpha virt. eigenvalues -- 5.41815 5.44082 5.45694 5.48123 5.48646 Alpha virt. eigenvalues -- 5.52850 5.54893 5.55196 5.56727 5.58933 Alpha virt. eigenvalues -- 5.60627 5.64974 5.67782 5.68733 5.73753 Alpha virt. eigenvalues -- 5.75105 5.76512 5.83883 5.85579 5.89437 Alpha virt. eigenvalues -- 5.92855 5.94206 5.95978 5.97605 5.97924 Alpha virt. eigenvalues -- 6.00129 6.02077 6.04359 6.08255 6.11144 Alpha virt. eigenvalues -- 6.18859 6.22324 6.23336 6.27595 6.29012 Alpha virt. eigenvalues -- 6.30659 6.33139 6.37280 6.40953 6.44735 Alpha virt. eigenvalues -- 6.47242 6.50465 6.51053 6.52075 6.53824 Alpha virt. eigenvalues -- 6.56079 6.57930 6.60800 6.63271 6.66311 Alpha virt. eigenvalues -- 6.69134 6.71502 6.72158 6.74636 6.78995 Alpha virt. eigenvalues -- 6.80517 6.82181 6.82524 6.89917 6.91220 Alpha virt. eigenvalues -- 6.93094 6.97103 6.99448 7.00458 7.02877 Alpha virt. eigenvalues -- 7.03576 7.10229 7.12542 7.15995 7.17902 Alpha virt. eigenvalues -- 7.19051 7.25163 7.27514 7.28913 7.35310 Alpha virt. eigenvalues -- 7.44497 7.46828 7.53578 7.62204 7.74679 Alpha virt. eigenvalues -- 7.81361 7.85405 7.97332 8.22628 8.29427 Alpha virt. eigenvalues -- 8.37702 13.55028 15.13592 15.49490 15.78107 Alpha virt. eigenvalues -- 17.31734 17.57251 17.78160 18.15055 19.23269 Beta occ. eigenvalues -- -19.36661 -19.32664 -19.32265 -19.30701 -10.35776 Beta occ. eigenvalues -- -10.35411 -10.29350 -10.28376 -10.28365 -1.28182 Beta occ. eigenvalues -- -1.24926 -1.03641 -0.96121 -0.88930 -0.84803 Beta occ. eigenvalues -- -0.79121 -0.71101 -0.69557 -0.63200 -0.62289 Beta occ. eigenvalues -- -0.57829 -0.57688 -0.56668 -0.54965 -0.51821 Beta occ. eigenvalues -- -0.51389 -0.49490 -0.48378 -0.46781 -0.45612 Beta occ. eigenvalues -- -0.44525 -0.43372 -0.43038 -0.39878 -0.36816 Beta occ. eigenvalues -- -0.34935 Beta virt. eigenvalues -- -0.03450 0.02565 0.03564 0.03932 0.04171 Beta virt. eigenvalues -- 0.05345 0.05516 0.06059 0.06433 0.06945 Beta virt. eigenvalues -- 0.07798 0.08224 0.08957 0.10225 0.10788 Beta virt. eigenvalues -- 0.11259 0.11597 0.11766 0.12842 0.12950 Beta virt. eigenvalues -- 0.13321 0.13720 0.13946 0.14184 0.14871 Beta virt. eigenvalues -- 0.15448 0.15889 0.16286 0.16789 0.17137 Beta virt. eigenvalues -- 0.17767 0.18521 0.18758 0.19909 0.20450 Beta virt. eigenvalues -- 0.20681 0.21645 0.21839 0.22381 0.22549 Beta virt. eigenvalues -- 0.23671 0.24066 0.24501 0.24868 0.24925 Beta virt. eigenvalues -- 0.25238 0.25649 0.26074 0.26984 0.27562 Beta virt. eigenvalues -- 0.28301 0.28546 0.28920 0.29466 0.30076 Beta virt. eigenvalues -- 0.30955 0.31229 0.31506 0.32298 0.32867 Beta virt. eigenvalues -- 0.33705 0.34115 0.34454 0.34530 0.34822 Beta virt. eigenvalues -- 0.35443 0.35620 0.36612 0.37148 0.37856 Beta virt. eigenvalues -- 0.38002 0.38566 0.38652 0.39326 0.39537 Beta virt. eigenvalues -- 0.40018 0.40166 0.40892 0.41059 0.42109 Beta virt. eigenvalues -- 0.42902 0.43315 0.43498 0.43886 0.44462 Beta virt. eigenvalues -- 0.45192 0.45693 0.46052 0.46514 0.47223 Beta virt. eigenvalues -- 0.47375 0.47896 0.48101 0.48909 0.50300 Beta virt. eigenvalues -- 0.50591 0.50981 0.51155 0.51397 0.52609 Beta virt. eigenvalues -- 0.53041 0.53314 0.53857 0.54015 0.54941 Beta virt. eigenvalues -- 0.55044 0.56196 0.56401 0.56969 0.57481 Beta virt. eigenvalues -- 0.58213 0.59366 0.59623 0.60087 0.60160 Beta virt. eigenvalues -- 0.60814 0.61579 0.61870 0.63048 0.64509 Beta virt. eigenvalues -- 0.65868 0.66175 0.66822 0.67723 0.68347 Beta virt. eigenvalues -- 0.69128 0.70580 0.71489 0.72149 0.72911 Beta virt. eigenvalues -- 0.73338 0.74321 0.74617 0.74788 0.75694 Beta virt. eigenvalues -- 0.76247 0.77388 0.77818 0.78547 0.79403 Beta virt. eigenvalues -- 0.79675 0.80448 0.81056 0.81348 0.82693 Beta virt. eigenvalues -- 0.83443 0.83672 0.83849 0.84982 0.85147 Beta virt. eigenvalues -- 0.85954 0.86266 0.86729 0.86822 0.87979 Beta virt. eigenvalues -- 0.88376 0.89326 0.89656 0.90872 0.91336 Beta virt. eigenvalues -- 0.92213 0.92646 0.92988 0.94023 0.94684 Beta virt. eigenvalues -- 0.95141 0.95515 0.96486 0.97470 0.97699 Beta virt. eigenvalues -- 0.98321 0.98810 0.99623 0.99945 1.00700 Beta virt. eigenvalues -- 1.01663 1.02089 1.03505 1.04061 1.04434 Beta virt. eigenvalues -- 1.04725 1.05284 1.05722 1.06617 1.07148 Beta virt. eigenvalues -- 1.07609 1.09031 1.09418 1.09883 1.10857 Beta virt. eigenvalues -- 1.11689 1.11850 1.13302 1.13777 1.14597 Beta virt. eigenvalues -- 1.15100 1.15604 1.16192 1.17282 1.18009 Beta virt. eigenvalues -- 1.18741 1.20149 1.20509 1.21447 1.21827 Beta virt. eigenvalues -- 1.22193 1.23723 1.24254 1.24685 1.25832 Beta virt. eigenvalues -- 1.26172 1.26916 1.27778 1.28579 1.29271 Beta virt. eigenvalues -- 1.29882 1.31678 1.32140 1.32663 1.33206 Beta virt. eigenvalues -- 1.33408 1.35193 1.35357 1.36241 1.37670 Beta virt. eigenvalues -- 1.38092 1.39044 1.39718 1.39941 1.41810 Beta virt. eigenvalues -- 1.42886 1.43530 1.44221 1.45164 1.45569 Beta virt. eigenvalues -- 1.46154 1.47110 1.47776 1.48094 1.49780 Beta virt. eigenvalues -- 1.50500 1.51178 1.51846 1.52453 1.54265 Beta virt. eigenvalues -- 1.54916 1.55272 1.56390 1.57854 1.58260 Beta virt. eigenvalues -- 1.58738 1.59548 1.60134 1.60857 1.61036 Beta virt. eigenvalues -- 1.61599 1.62698 1.63734 1.63910 1.64671 Beta virt. eigenvalues -- 1.65535 1.66336 1.67342 1.67852 1.68794 Beta virt. eigenvalues -- 1.69184 1.69688 1.70424 1.71436 1.72007 Beta virt. eigenvalues -- 1.73015 1.73189 1.74637 1.74737 1.76102 Beta virt. eigenvalues -- 1.76982 1.77289 1.77893 1.79260 1.80063 Beta virt. eigenvalues -- 1.81113 1.82175 1.83769 1.84693 1.85985 Beta virt. eigenvalues -- 1.86606 1.87064 1.88443 1.89364 1.89972 Beta virt. eigenvalues -- 1.90873 1.91339 1.92350 1.93474 1.93796 Beta virt. eigenvalues -- 1.94478 1.96605 1.98588 1.99025 1.99911 Beta virt. eigenvalues -- 2.01182 2.01765 2.02217 2.04187 2.05314 Beta virt. eigenvalues -- 2.05775 2.07592 2.08404 2.08893 2.10130 Beta virt. eigenvalues -- 2.11399 2.12240 2.13269 2.13896 2.15090 Beta virt. eigenvalues -- 2.15518 2.16747 2.17483 2.18188 2.18650 Beta virt. eigenvalues -- 2.19600 2.19897 2.21443 2.23285 2.23857 Beta virt. eigenvalues -- 2.24934 2.26070 2.27320 2.28893 2.29737 Beta virt. eigenvalues -- 2.30846 2.31342 2.32592 2.33530 2.35151 Beta virt. eigenvalues -- 2.35901 2.36755 2.38388 2.39315 2.40389 Beta virt. eigenvalues -- 2.42686 2.44662 2.46025 2.47810 2.49116 Beta virt. eigenvalues -- 2.52072 2.52382 2.53581 2.54157 2.56422 Beta virt. eigenvalues -- 2.56831 2.58897 2.62128 2.63284 2.64374 Beta virt. eigenvalues -- 2.68099 2.69163 2.70575 2.71534 2.72457 Beta virt. eigenvalues -- 2.75100 2.76005 2.78004 2.79179 2.80568 Beta virt. eigenvalues -- 2.81805 2.83518 2.87106 2.87983 2.89346 Beta virt. eigenvalues -- 2.91425 2.94677 2.95393 2.97187 2.99225 Beta virt. eigenvalues -- 3.02465 3.03967 3.06993 3.07449 3.08729 Beta virt. eigenvalues -- 3.10008 3.12104 3.14695 3.17322 3.19135 Beta virt. eigenvalues -- 3.19537 3.21883 3.23664 3.25406 3.25774 Beta virt. eigenvalues -- 3.27113 3.30937 3.32836 3.32980 3.34472 Beta virt. eigenvalues -- 3.37229 3.38606 3.39069 3.40908 3.41802 Beta virt. eigenvalues -- 3.43876 3.45497 3.46243 3.46896 3.47534 Beta virt. eigenvalues -- 3.49088 3.49862 3.51564 3.51739 3.53223 Beta virt. eigenvalues -- 3.55273 3.56923 3.57946 3.59746 3.60250 Beta virt. eigenvalues -- 3.62946 3.63450 3.64833 3.66958 3.67586 Beta virt. eigenvalues -- 3.69021 3.69932 3.71519 3.72978 3.73230 Beta virt. eigenvalues -- 3.74779 3.75441 3.76003 3.76134 3.78912 Beta virt. eigenvalues -- 3.79214 3.81593 3.81979 3.84177 3.85574 Beta virt. eigenvalues -- 3.87643 3.89379 3.90467 3.91260 3.93217 Beta virt. eigenvalues -- 3.95009 3.95521 3.97192 3.97529 3.98820 Beta virt. eigenvalues -- 4.00388 4.02677 4.03944 4.04612 4.05152 Beta virt. eigenvalues -- 4.07171 4.08092 4.09030 4.10454 4.11810 Beta virt. eigenvalues -- 4.13149 4.14979 4.15501 4.16228 4.18759 Beta virt. eigenvalues -- 4.20374 4.21014 4.23164 4.26787 4.27516 Beta virt. eigenvalues -- 4.29896 4.30253 4.32524 4.33255 4.35536 Beta virt. eigenvalues -- 4.36791 4.38953 4.39778 4.40292 4.42187 Beta virt. eigenvalues -- 4.42762 4.43678 4.45334 4.47684 4.48807 Beta virt. eigenvalues -- 4.50917 4.53234 4.54503 4.55372 4.57261 Beta virt. eigenvalues -- 4.59281 4.59507 4.61493 4.61810 4.63094 Beta virt. eigenvalues -- 4.63889 4.65565 4.66281 4.68146 4.68593 Beta virt. eigenvalues -- 4.70182 4.70985 4.73134 4.74084 4.77453 Beta virt. eigenvalues -- 4.82552 4.82778 4.85382 4.85789 4.89143 Beta virt. eigenvalues -- 4.89770 4.91187 4.91615 4.94735 4.96587 Beta virt. eigenvalues -- 4.98826 5.00176 5.01181 5.03056 5.04546 Beta virt. eigenvalues -- 5.06236 5.07650 5.09101 5.09896 5.11209 Beta virt. eigenvalues -- 5.12878 5.13697 5.16194 5.18190 5.19541 Beta virt. eigenvalues -- 5.20166 5.20879 5.22921 5.24665 5.25812 Beta virt. eigenvalues -- 5.27322 5.28104 5.30878 5.33969 5.36045 Beta virt. eigenvalues -- 5.40860 5.41872 5.44099 5.45737 5.48223 Beta virt. eigenvalues -- 5.48692 5.52919 5.54943 5.55265 5.56770 Beta virt. eigenvalues -- 5.58976 5.60729 5.65032 5.67973 5.69232 Beta virt. eigenvalues -- 5.73905 5.75149 5.76543 5.84150 5.85700 Beta virt. eigenvalues -- 5.89741 5.92970 5.94261 5.97459 5.97759 Beta virt. eigenvalues -- 5.98324 6.00876 6.03004 6.05138 6.08560 Beta virt. eigenvalues -- 6.11342 6.19302 6.22565 6.24171 6.30027 Beta virt. eigenvalues -- 6.31245 6.32727 6.34113 6.37702 6.41498 Beta virt. eigenvalues -- 6.45105 6.49194 6.50639 6.51398 6.53240 Beta virt. eigenvalues -- 6.55160 6.56142 6.58646 6.61504 6.64766 Beta virt. eigenvalues -- 6.68078 6.69862 6.72233 6.72987 6.75019 Beta virt. eigenvalues -- 6.79669 6.82521 6.86565 6.86814 6.90075 Beta virt. eigenvalues -- 6.92446 6.93804 6.99624 7.00633 7.01078 Beta virt. eigenvalues -- 7.03250 7.04912 7.10605 7.12747 7.18251 Beta virt. eigenvalues -- 7.20048 7.20431 7.26385 7.27957 7.31223 Beta virt. eigenvalues -- 7.36040 7.45247 7.49234 7.54228 7.62316 Beta virt. eigenvalues -- 7.74736 7.82357 7.85451 7.98659 8.22662 Beta virt. eigenvalues -- 8.30316 8.37851 13.57842 15.14319 15.49583 Beta virt. eigenvalues -- 15.78646 17.31737 17.57248 17.78186 18.15081 Beta virt. eigenvalues -- 19.23303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.335809 0.360221 -0.013845 -0.006268 -0.016670 0.001203 2 C 0.360221 6.519394 0.405983 0.442284 -0.409905 -0.183392 3 H -0.013845 0.405983 0.416181 -0.003441 -0.034370 -0.004969 4 H -0.006268 0.442284 -0.003441 0.375947 -0.015095 -0.020889 5 C -0.016670 -0.409905 -0.034370 -0.015095 6.350710 0.363852 6 H 0.001203 -0.183392 -0.004969 -0.020889 0.363852 0.611745 7 C -0.007137 0.044836 -0.017754 -0.013330 -0.189500 -0.080686 8 H 0.014266 -0.058226 -0.048310 0.001663 -0.111812 -0.016256 9 C -0.005144 0.005804 0.011550 0.000699 0.033371 0.002016 10 H 0.001745 0.009960 -0.000291 0.000186 -0.021609 -0.044345 11 H -0.000212 0.005182 0.001568 -0.000161 -0.043017 0.011933 12 C 0.000018 -0.010932 0.000067 -0.000308 0.011807 0.004428 13 H -0.000430 -0.000731 0.000485 0.000053 0.012642 0.000940 14 H 0.000241 -0.000175 -0.000133 -0.000068 0.002377 0.001178 15 H 0.000144 0.000548 -0.000017 0.000001 -0.003487 -0.001222 16 O 0.001128 0.048981 0.007342 -0.007844 -0.295736 0.014819 17 O -0.001738 0.018077 0.023129 0.004712 -0.078573 -0.002349 18 O 0.008434 -0.030344 -0.000657 -0.000315 -0.004487 0.027744 19 O 0.000560 0.018794 -0.000588 0.001798 0.008545 -0.004547 20 H 0.000697 -0.000257 -0.000133 -0.000115 -0.001665 -0.003246 7 8 9 10 11 12 1 H -0.007137 0.014266 -0.005144 0.001745 -0.000212 0.000018 2 C 0.044836 -0.058226 0.005804 0.009960 0.005182 -0.010932 3 H -0.017754 -0.048310 0.011550 -0.000291 0.001568 0.000067 4 H -0.013330 0.001663 0.000699 0.000186 -0.000161 -0.000308 5 C -0.189500 -0.111812 0.033371 -0.021609 -0.043017 0.011807 6 H -0.080686 -0.016256 0.002016 -0.044345 0.011933 0.004428 7 C 6.040868 0.008268 -0.202119 -0.046303 -0.016825 0.028398 8 H 0.008268 1.048026 -0.207451 0.049114 -0.020188 -0.019075 9 C -0.202119 -0.207451 6.161992 0.411585 0.380314 -0.063619 10 H -0.046303 0.049114 0.411585 0.592494 -0.079031 -0.032643 11 H -0.016825 -0.020188 0.380314 -0.079031 0.498552 -0.088464 12 C 0.028398 -0.019075 -0.063619 -0.032643 -0.088464 6.020550 13 H -0.008346 -0.021181 0.030814 -0.001702 -0.013038 0.410846 14 H -0.021052 -0.010063 0.003614 -0.016467 0.007075 0.370187 15 H -0.001744 0.003709 -0.026521 0.011772 -0.010024 0.420437 16 O 0.010394 -0.001553 0.032548 0.005780 -0.007380 0.003049 17 O -0.004146 -0.035521 0.013834 -0.003108 0.006311 -0.004941 18 O -0.246361 0.020626 0.000683 -0.029657 0.001457 0.009418 19 O -0.147928 -0.001936 -0.027320 0.037672 -0.005930 0.007357 20 H 0.005432 0.002968 0.000295 0.003274 0.003444 -0.000803 13 14 15 16 17 18 1 H -0.000430 0.000241 0.000144 0.001128 -0.001738 0.008434 2 C -0.000731 -0.000175 0.000548 0.048981 0.018077 -0.030344 3 H 0.000485 -0.000133 -0.000017 0.007342 0.023129 -0.000657 4 H 0.000053 -0.000068 0.000001 -0.007844 0.004712 -0.000315 5 C 0.012642 0.002377 -0.003487 -0.295736 -0.078573 -0.004487 6 H 0.000940 0.001178 -0.001222 0.014819 -0.002349 0.027744 7 C -0.008346 -0.021052 -0.001744 0.010394 -0.004146 -0.246361 8 H -0.021181 -0.010063 0.003709 -0.001553 -0.035521 0.020626 9 C 0.030814 0.003614 -0.026521 0.032548 0.013834 0.000683 10 H -0.001702 -0.016467 0.011772 0.005780 -0.003108 -0.029657 11 H -0.013038 0.007075 -0.010024 -0.007380 0.006311 0.001457 12 C 0.410846 0.370187 0.420437 0.003049 -0.004941 0.009418 13 H 0.363341 0.008414 -0.003021 -0.000233 -0.000544 -0.003316 14 H 0.008414 0.348011 -0.009399 0.000192 0.000163 0.008997 15 H -0.003021 -0.009399 0.357732 0.000373 -0.000020 -0.000318 16 O -0.000233 0.000192 0.000373 8.736302 -0.305031 0.003247 17 O -0.000544 0.000163 -0.000020 -0.305031 8.763983 0.007920 18 O -0.003316 0.008997 -0.000318 0.003247 0.007920 8.940513 19 O -0.000067 0.004039 0.002317 0.005005 -0.001521 -0.216165 20 H -0.001670 0.004842 0.000116 -0.000897 -0.000002 0.022751 19 20 1 H 0.000560 0.000697 2 C 0.018794 -0.000257 3 H -0.000588 -0.000133 4 H 0.001798 -0.000115 5 C 0.008545 -0.001665 6 H -0.004547 -0.003246 7 C -0.147928 0.005432 8 H -0.001936 0.002968 9 C -0.027320 0.000295 10 H 0.037672 0.003274 11 H -0.005930 0.003444 12 C 0.007357 -0.000803 13 H -0.000067 -0.001670 14 H 0.004039 0.004842 15 H 0.002317 0.000116 16 O 0.005005 -0.000897 17 O -0.001521 -0.000002 18 O -0.216165 0.022751 19 O 8.490589 0.148462 20 H 0.148462 0.678949 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006955 0.003564 -0.001887 -0.005244 0.002202 0.001722 2 C 0.003564 -0.007838 -0.009764 -0.001620 0.018166 -0.001443 3 H -0.001887 -0.009764 -0.000512 0.001332 0.006514 -0.000617 4 H -0.005244 -0.001620 0.001332 0.006449 -0.002549 -0.001387 5 C 0.002202 0.018166 0.006514 -0.002549 -0.043306 -0.006705 6 H 0.001722 -0.001443 -0.000617 -0.001387 -0.006705 0.002360 7 C -0.012927 0.011818 0.010930 0.005504 0.016347 0.000813 8 H 0.003867 0.004305 -0.004198 -0.000962 -0.015188 0.000594 9 C 0.001357 0.001528 -0.000622 -0.000451 -0.002014 0.000424 10 H 0.000496 0.000721 -0.000318 -0.000088 -0.005509 0.000155 11 H 0.000014 -0.000059 -0.000007 -0.000044 0.003250 -0.000233 12 C 0.000142 0.000139 -0.000058 -0.000067 0.000481 0.000121 13 H -0.000033 -0.000113 -0.000013 0.000009 -0.001135 -0.000111 14 H 0.000042 0.000053 -0.000007 -0.000016 -0.000451 0.000019 15 H -0.000001 0.000036 0.000016 0.000003 0.000664 0.000055 16 O -0.001831 -0.013107 0.000391 0.003513 -0.006638 0.004657 17 O 0.003289 -0.003611 -0.006528 -0.004762 0.020408 0.001675 18 O -0.003095 0.001726 0.002130 0.000826 0.003479 0.000616 19 O 0.001149 -0.001158 -0.000595 -0.000331 -0.001746 -0.000202 20 H -0.000137 -0.000004 0.000021 0.000017 0.000108 -0.000104 7 8 9 10 11 12 1 H -0.012927 0.003867 0.001357 0.000496 0.000014 0.000142 2 C 0.011818 0.004305 0.001528 0.000721 -0.000059 0.000139 3 H 0.010930 -0.004198 -0.000622 -0.000318 -0.000007 -0.000058 4 H 0.005504 -0.000962 -0.000451 -0.000088 -0.000044 -0.000067 5 C 0.016347 -0.015188 -0.002014 -0.005509 0.003250 0.000481 6 H 0.000813 0.000594 0.000424 0.000155 -0.000233 0.000121 7 C 0.033428 -0.035436 -0.005882 -0.013391 0.005823 -0.000200 8 H -0.035436 0.039039 0.007546 0.006843 -0.003499 -0.000643 9 C -0.005882 0.007546 0.002985 0.003499 -0.003188 0.001222 10 H -0.013391 0.006843 0.003499 0.018037 -0.005622 -0.002016 11 H 0.005823 -0.003499 -0.003188 -0.005622 0.001566 0.000570 12 C -0.000200 -0.000643 0.001222 -0.002016 0.000570 -0.001228 13 H 0.000281 0.000994 0.000071 0.000892 -0.000401 0.000358 14 H 0.002163 0.000361 -0.001148 -0.000682 0.000003 0.000162 15 H -0.000873 -0.000466 0.000478 -0.001070 0.000689 -0.000062 16 O -0.002619 0.011550 -0.000879 0.006633 -0.007909 0.000739 17 O -0.006006 -0.006970 0.002552 -0.002246 0.003579 -0.001623 18 O 0.005910 -0.010461 -0.004123 -0.006616 0.001683 0.000440 19 O -0.000808 0.001684 0.001984 0.001474 -0.000166 -0.000495 20 H 0.000467 -0.000256 -0.000319 -0.000294 0.000007 0.000041 13 14 15 16 17 18 1 H -0.000033 0.000042 -0.000001 -0.001831 0.003289 -0.003095 2 C -0.000113 0.000053 0.000036 -0.013107 -0.003611 0.001726 3 H -0.000013 -0.000007 0.000016 0.000391 -0.006528 0.002130 4 H 0.000009 -0.000016 0.000003 0.003513 -0.004762 0.000826 5 C -0.001135 -0.000451 0.000664 -0.006638 0.020408 0.003479 6 H -0.000111 0.000019 0.000055 0.004657 0.001675 0.000616 7 C 0.000281 0.002163 -0.000873 -0.002619 -0.006006 0.005910 8 H 0.000994 0.000361 -0.000466 0.011550 -0.006970 -0.010461 9 C 0.000071 -0.001148 0.000478 -0.000879 0.002552 -0.004123 10 H 0.000892 -0.000682 -0.001070 0.006633 -0.002246 -0.006616 11 H -0.000401 0.000003 0.000689 -0.007909 0.003579 0.001683 12 C 0.000358 0.000162 -0.000062 0.000739 -0.001623 0.000440 13 H 0.000811 -0.000444 -0.000208 0.000391 -0.000051 -0.000733 14 H -0.000444 -0.000372 0.000512 0.000003 -0.000047 -0.000088 15 H -0.000208 0.000512 -0.000025 -0.000142 0.000034 0.000395 16 O 0.000391 0.000003 -0.000142 0.470273 -0.167884 -0.003057 17 O -0.000051 -0.000047 0.000034 -0.167884 0.868361 0.001281 18 O -0.000733 -0.000088 0.000395 -0.003057 0.001281 0.011721 19 O -0.000013 -0.000084 -0.000005 0.000533 0.000053 -0.001835 20 H -0.000022 -0.000041 0.000038 -0.000023 0.000012 0.000635 19 20 1 H 0.001149 -0.000137 2 C -0.001158 -0.000004 3 H -0.000595 0.000021 4 H -0.000331 0.000017 5 C -0.001746 0.000108 6 H -0.000202 -0.000104 7 C -0.000808 0.000467 8 H 0.001684 -0.000256 9 C 0.001984 -0.000319 10 H 0.001474 -0.000294 11 H -0.000166 0.000007 12 C -0.000495 0.000041 13 H -0.000013 -0.000022 14 H -0.000084 -0.000041 15 H -0.000005 0.000038 16 O 0.000533 -0.000023 17 O 0.000053 0.000012 18 O -0.001835 0.000635 19 O 0.000967 -0.000072 20 H -0.000072 -0.000041 Mulliken charges and spin densities: 1 2 1 H 0.326976 -0.000355 2 C -1.186103 0.003339 3 H 0.258203 -0.003792 4 H 0.240490 0.000134 5 C 0.442622 -0.013623 6 H 0.322043 0.002410 7 C 0.865034 0.015340 8 H 0.402931 -0.001297 9 C -0.556946 0.005020 10 H 0.151571 0.000898 11 H 0.368435 -0.003944 12 C -1.065777 -0.001977 13 H 0.226744 0.000529 14 H 0.298026 -0.000060 15 H 0.258621 0.000069 16 O -0.250486 0.294594 17 O -0.400635 0.701513 18 O -0.520171 0.000835 19 O -0.319136 0.000336 20 H 0.137558 0.000031 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.360433 -0.000674 5 C 0.764665 -0.011213 7 C 1.267964 0.014043 9 C -0.036939 0.001974 12 C -0.282387 -0.001438 16 O -0.250486 0.294594 17 O -0.400635 0.701513 18 O -0.520171 0.000835 19 O -0.181578 0.000367 APT charges: 1 1 H 0.039592 2 C -0.028599 3 H 0.017697 4 H -0.003392 5 C 0.347613 6 H -0.010770 7 C 0.374276 8 H -0.001619 9 C 0.021282 10 H -0.017455 11 H 0.004018 12 C 0.060998 13 H -0.011725 14 H -0.015619 15 H -0.021094 16 O -0.280606 17 O -0.117513 18 O -0.316505 19 O -0.293363 20 H 0.252783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.025299 5 C 0.336843 7 C 0.372656 9 C 0.007845 12 C 0.012561 16 O -0.280606 17 O -0.117513 18 O -0.316505 19 O -0.040580 Electronic spatial extent (au): = 1341.9206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3117 Y= 0.6346 Z= 0.9044 Tot= 2.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9716 YY= -58.0757 ZZ= -54.7635 XY= 4.6071 XZ= -1.4517 YZ= 1.1344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2987 YY= -2.8055 ZZ= 0.5068 XY= 4.6071 XZ= -1.4517 YZ= 1.1344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1959 YYY= 0.8939 ZZZ= 0.6548 XYY= -5.3650 XXY= 20.7837 XXZ= 6.5221 XZZ= 1.7912 YZZ= 0.4684 YYZ= 1.6555 XYZ= -2.2311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.5336 YYYY= -582.1789 ZZZZ= -157.4814 XXXY= -38.0290 XXXZ= -10.8308 YYYX= -18.6689 YYYZ= -1.3786 ZZZX= -3.1875 ZZZY= 6.2698 XXYY= -249.5167 XXZZ= -185.7880 YYZZ= -123.0019 XXYZ= 5.1566 YYXZ= -3.0898 ZZXY= -7.4135 N-N= 5.095350377664D+02 E-N=-2.185960018148D+03 KE= 4.950163658944D+02 Exact polarizability: 88.201 -1.001 84.592 -3.407 3.908 72.570 Approx polarizability: 84.576 -5.652 87.753 -4.711 6.940 89.281 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00042 -1.89660 -0.67676 -0.63264 2 C(13) 0.00366 4.11197 1.46725 1.37160 3 H(1) -0.00003 -0.12406 -0.04427 -0.04138 4 H(1) -0.00028 -1.26938 -0.45295 -0.42342 5 C(13) -0.01020 -11.46227 -4.09002 -3.82340 6 H(1) -0.00035 -1.58377 -0.56513 -0.52829 7 C(13) 0.00345 3.88396 1.38589 1.29555 8 H(1) -0.00006 -0.25317 -0.09034 -0.08445 9 C(13) -0.00050 -0.55923 -0.19955 -0.18654 10 H(1) 0.00002 0.08934 0.03188 0.02980 11 H(1) 0.00006 0.25327 0.09037 0.08448 12 C(13) -0.00005 -0.06077 -0.02169 -0.02027 13 H(1) 0.00000 -0.00863 -0.00308 -0.00288 14 H(1) 0.00003 0.13926 0.04969 0.04645 15 H(1) 0.00004 0.18506 0.06603 0.06173 16 O(17) 0.04060 -24.60878 -8.78103 -8.20861 17 O(17) 0.03975 -24.09875 -8.59903 -8.03848 18 O(17) 0.00001 -0.00452 -0.00161 -0.00151 19 O(17) -0.00043 0.26239 0.09363 0.08752 20 H(1) -0.00002 -0.08078 -0.02882 -0.02694 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002410 0.005501 -0.003091 2 Atom -0.010965 0.011978 -0.001012 3 Atom -0.007841 0.009883 -0.002042 4 Atom -0.003804 0.009240 -0.005436 5 Atom -0.001018 0.009587 -0.008569 6 Atom -0.001305 0.005576 -0.004272 7 Atom 0.009922 -0.009225 -0.000696 8 Atom 0.007862 -0.005506 -0.002357 9 Atom 0.007426 -0.003698 -0.003728 10 Atom 0.004136 -0.002597 -0.001539 11 Atom 0.010099 -0.005091 -0.005008 12 Atom 0.003225 -0.001573 -0.001652 13 Atom 0.002963 -0.001560 -0.001404 14 Atom 0.002138 -0.001059 -0.001079 15 Atom 0.002017 -0.000960 -0.001057 16 Atom 0.887289 -0.027614 -0.859675 17 Atom 1.607342 -0.099157 -1.508185 18 Atom 0.011287 -0.005323 -0.005964 19 Atom -0.001260 0.001417 -0.000158 20 Atom 0.001253 -0.000202 -0.001051 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002617 -0.000253 -0.001045 2 Atom 0.004495 -0.007902 -0.014159 3 Atom -0.001305 -0.000067 -0.006933 4 Atom 0.004310 0.000391 0.000678 5 Atom -0.011783 -0.000902 0.000450 6 Atom -0.008504 -0.005478 0.008196 7 Atom -0.000800 0.017055 0.007224 8 Atom -0.007626 0.007198 -0.002488 9 Atom -0.000328 -0.001405 -0.000083 10 Atom -0.001078 -0.002731 0.000394 11 Atom 0.005311 -0.004198 -0.000673 12 Atom 0.000359 0.000204 0.000048 13 Atom 0.000832 0.001226 0.000276 14 Atom -0.000319 0.000294 -0.000016 15 Atom 0.000640 -0.000252 -0.000035 16 Atom 1.117225 0.017309 -0.007091 17 Atom 2.080664 0.017122 -0.012601 18 Atom -0.001277 0.001499 -0.000793 19 Atom -0.001886 -0.000056 0.003484 20 Atom -0.001417 -0.000327 0.000210 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.991 -0.710 -0.664 0.6633 0.2671 0.6990 1 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 -0.6934 -0.1318 0.7084 Bcc 0.0064 3.404 1.215 1.135 -0.2814 0.9546 -0.0978 Baa -0.0158 -2.125 -0.758 -0.709 0.7931 0.1696 0.5850 2 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 -0.5623 0.5730 0.5962 Bcc 0.0230 3.086 1.101 1.029 0.2340 0.8018 -0.5498 Baa -0.0080 -4.287 -1.530 -1.430 0.9762 0.1364 0.1688 3 H(1) Bbb -0.0051 -2.718 -0.970 -0.907 -0.2099 0.3956 0.8941 Bcc 0.0131 7.005 2.500 2.337 -0.0552 0.9082 -0.4148 Baa -0.0055 -2.958 -1.056 -0.987 -0.3699 0.0653 0.9268 4 H(1) Bbb -0.0050 -2.683 -0.957 -0.895 0.8833 -0.2845 0.3726 Bcc 0.0106 5.641 2.013 1.882 0.2880 0.9564 0.0475 Baa -0.0091 -1.225 -0.437 -0.409 0.6172 0.3719 0.6934 5 C(13) Bbb -0.0081 -1.087 -0.388 -0.363 -0.5692 -0.3974 0.7198 Bcc 0.0172 2.313 0.825 0.771 -0.5432 0.8389 0.0336 Baa -0.0090 -4.827 -1.722 -1.610 0.2290 -0.3712 0.8999 6 H(1) Bbb -0.0070 -3.755 -1.340 -1.252 0.8337 0.5520 0.0155 Bcc 0.0161 8.582 3.062 2.863 -0.5025 0.7467 0.4359 Baa -0.0180 -2.410 -0.860 -0.804 -0.4305 -0.5984 0.6757 7 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 -0.4406 0.7927 0.4212 Bcc 0.0229 3.073 1.097 1.025 0.7877 0.1164 0.6049 Baa -0.0091 -4.850 -1.731 -1.618 0.4653 0.8673 -0.1770 8 H(1) Bbb -0.0056 -2.991 -1.067 -0.998 -0.2879 0.3374 0.8962 Bcc 0.0147 7.841 2.798 2.615 0.8370 -0.3661 0.4067 Baa -0.0040 -0.532 -0.190 -0.177 0.1227 0.4340 0.8925 9 C(13) Bbb -0.0036 -0.490 -0.175 -0.163 -0.0284 0.9005 -0.4339 Bcc 0.0076 1.021 0.364 0.341 0.9920 -0.0279 -0.1228 Baa -0.0028 -1.479 -0.528 -0.493 0.2273 0.9534 0.1986 10 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 0.3240 -0.2663 0.9078 Bcc 0.0054 2.882 1.028 0.961 0.9184 -0.1420 -0.3694 Baa -0.0071 -3.786 -1.351 -1.263 -0.3633 0.8037 -0.4712 11 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 0.0508 0.5221 0.8514 Bcc 0.0128 6.813 2.431 2.272 0.9303 0.2853 -0.2305 Baa -0.0017 -0.225 -0.080 -0.075 -0.0094 -0.3945 0.9188 12 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 -0.0849 0.9159 0.3924 Bcc 0.0033 0.438 0.156 0.146 0.9963 0.0743 0.0421 Baa -0.0018 -0.947 -0.338 -0.316 -0.0774 -0.6599 0.7474 13 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 -0.2946 0.7313 0.6152 Bcc 0.0034 1.834 0.654 0.612 0.9525 0.1725 0.2510 Baa -0.0011 -0.594 -0.212 -0.198 -0.1265 -0.4998 0.8568 14 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 0.0389 0.8606 0.5078 Bcc 0.0022 1.171 0.418 0.391 0.9912 -0.0976 0.0894 Baa -0.0011 -0.588 -0.210 -0.196 -0.2104 0.8082 -0.5500 15 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 -0.0469 0.5536 0.8314 Bcc 0.0022 1.157 0.413 0.386 0.9765 0.2007 -0.0786 Baa -0.8626 62.414 22.271 20.819 -0.1034 0.1467 0.9838 16 O(17) Bbb -0.7746 56.048 19.999 18.696 -0.5476 0.8173 -0.1795 Bcc 1.6371 -118.462 -42.270 -39.515 0.8303 0.5572 0.0042 Baa -1.5226 110.172 39.312 36.749 -0.3261 0.4839 0.8121 17 O(17) Bbb -1.4804 107.118 38.222 35.731 -0.4516 0.6750 -0.5835 Bcc 3.0029 -217.290 -77.534 -72.480 0.8305 0.5570 0.0016 Baa -0.0065 0.472 0.168 0.157 -0.0336 0.5277 0.8487 18 O(17) Bbb -0.0050 0.362 0.129 0.121 0.1143 0.8457 -0.5213 Bcc 0.0115 -0.834 -0.298 -0.278 0.9929 -0.0794 0.0887 Baa -0.0036 0.259 0.092 0.086 -0.4863 -0.6160 0.6197 19 O(17) Bbb -0.0010 0.074 0.026 0.025 0.8355 -0.1201 0.5362 Bcc 0.0046 -0.333 -0.119 -0.111 -0.2559 0.7786 0.5730 Baa -0.0011 -0.587 -0.209 -0.196 -0.0388 -0.2851 0.9577 20 H(1) Bbb -0.0011 -0.568 -0.203 -0.190 0.5300 0.8066 0.2616 Bcc 0.0022 1.155 0.412 0.385 0.8471 -0.5177 -0.1198 --------------------------------------------------------------------------------- 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 --- -6.7699 -2.1682 -0.0010 -0.0003 0.0006 8.4863 Low frequencies --- 49.5356 78.1450 114.2966 Diagonal vibrational polarizability: 18.9131786 45.4770717 41.0594583 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 -- 49.5220 78.1369 114.2961 Red. masses -- 4.1610 2.7246 6.7429 Frc consts -- 0.0060 0.0098 0.0519 IR Inten -- 2.7928 1.2163 1.5948 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.06 0.43 -0.01 -0.01 0.02 0.03 0.08 0.14 2 6 -0.08 0.05 0.22 0.01 0.00 0.02 0.08 0.12 0.18 3 1 -0.15 0.24 0.14 0.03 0.02 0.02 0.19 0.15 0.19 4 1 -0.04 -0.06 0.19 -0.01 0.01 0.04 0.02 0.16 0.27 5 6 -0.03 -0.08 0.09 0.01 -0.02 -0.01 0.08 0.04 0.07 6 1 -0.01 -0.23 0.14 -0.02 -0.03 -0.01 0.07 -0.06 0.10 7 6 -0.02 -0.06 0.06 0.03 -0.04 -0.04 0.11 0.04 0.02 8 1 0.02 -0.16 0.11 0.04 -0.03 -0.03 0.15 0.01 0.05 9 6 -0.09 0.05 0.12 0.03 -0.05 -0.04 0.12 0.04 0.04 10 1 -0.15 0.17 0.04 0.23 -0.15 0.07 0.16 0.02 0.05 11 1 -0.12 0.07 0.27 -0.04 -0.15 -0.27 0.12 0.03 -0.01 12 6 -0.04 -0.03 0.09 -0.16 0.22 0.10 0.09 0.06 0.08 13 1 0.01 -0.17 0.18 -0.38 0.40 -0.06 0.04 0.11 0.04 14 1 0.00 -0.05 -0.08 -0.14 0.31 0.41 0.06 0.06 0.16 15 1 -0.11 0.07 0.15 -0.09 0.13 0.06 0.13 0.02 0.08 16 8 0.02 -0.09 -0.09 0.02 -0.01 0.01 0.13 0.04 -0.05 17 8 0.09 0.13 -0.17 0.14 0.06 0.02 -0.38 -0.18 -0.11 18 8 0.05 -0.07 -0.08 0.02 -0.04 -0.04 0.09 0.00 -0.06 19 8 0.07 0.08 -0.17 -0.09 -0.11 -0.03 -0.24 -0.10 -0.11 20 1 0.06 0.16 -0.18 -0.08 -0.18 -0.08 -0.23 -0.24 -0.31 4 5 6 A A A Frequencies -- 137.5143 180.6505 197.2971 Red. masses -- 3.7896 2.4376 1.1495 Frc consts -- 0.0422 0.0469 0.0264 IR Inten -- 1.1841 1.2183 0.1110 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.05 -0.02 0.11 -0.04 -0.11 0.13 0.07 0.25 2 6 0.13 -0.12 -0.07 0.12 -0.03 0.09 -0.01 -0.02 -0.04 3 1 0.01 -0.14 -0.09 0.38 -0.09 0.17 -0.32 0.09 -0.14 4 1 0.20 -0.24 -0.14 -0.02 0.03 0.31 0.16 -0.25 -0.25 5 6 0.05 -0.02 -0.01 -0.03 0.01 -0.03 0.01 0.00 0.03 6 1 0.12 0.02 0.00 -0.09 -0.01 -0.04 0.06 0.02 0.03 7 6 -0.01 0.07 0.04 -0.02 0.06 -0.08 0.00 0.01 0.05 8 1 -0.05 0.04 0.04 -0.03 0.10 -0.10 0.01 -0.01 0.06 9 6 -0.04 0.13 0.07 0.09 -0.01 -0.05 0.00 -0.01 0.03 10 1 -0.15 0.24 -0.01 0.17 -0.06 0.00 -0.03 -0.06 0.04 11 1 -0.03 0.18 0.24 0.18 0.03 -0.14 0.01 -0.01 0.00 12 6 0.06 -0.01 0.00 0.03 -0.11 0.12 0.03 -0.01 -0.03 13 1 0.19 -0.25 0.16 -0.08 0.09 -0.01 0.06 0.40 -0.23 14 1 0.12 -0.05 -0.31 -0.19 -0.20 0.40 -0.18 -0.06 0.33 15 1 -0.06 0.15 0.08 0.29 -0.32 0.13 0.23 -0.35 -0.24 16 8 -0.07 -0.11 -0.03 -0.15 -0.07 -0.01 -0.01 -0.01 0.01 17 8 0.14 0.05 -0.04 0.02 0.03 -0.01 -0.01 0.01 0.00 18 8 0.04 0.10 0.03 -0.06 0.05 -0.04 0.01 -0.01 0.01 19 8 -0.28 -0.06 0.02 0.00 0.07 -0.03 -0.02 0.04 -0.03 20 1 -0.27 -0.11 -0.22 0.01 0.02 0.06 -0.03 0.08 -0.08 7 8 9 A A A Frequencies -- 218.6360 244.1732 274.5691 Red. masses -- 1.2367 1.3294 3.0529 Frc consts -- 0.0348 0.0467 0.1356 IR Inten -- 1.7221 98.9986 14.4251 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.17 0.47 -0.04 0.02 0.05 -0.20 0.02 0.12 2 6 0.01 0.03 0.02 -0.03 0.02 0.00 -0.09 0.08 0.03 3 1 -0.35 0.28 -0.14 -0.04 0.07 -0.01 -0.06 0.21 0.00 4 1 0.21 -0.34 -0.19 -0.02 0.01 0.00 -0.12 0.14 0.05 5 6 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.06 -0.06 6 1 -0.05 0.01 -0.03 -0.04 -0.02 -0.03 0.00 -0.14 -0.04 7 6 0.01 0.01 -0.06 -0.01 0.00 -0.04 -0.03 0.03 -0.06 8 1 0.02 0.04 -0.07 -0.02 0.01 -0.05 -0.10 0.03 -0.09 9 6 0.05 -0.01 -0.05 -0.01 0.02 -0.03 -0.08 0.09 -0.03 10 1 0.11 -0.03 -0.03 -0.01 0.06 -0.05 -0.11 0.18 -0.08 11 1 0.06 -0.01 -0.10 0.00 0.03 -0.01 -0.06 0.14 0.09 12 6 -0.01 -0.02 0.05 -0.03 -0.04 0.03 -0.06 -0.08 0.03 13 1 -0.08 -0.26 0.15 -0.06 -0.04 0.02 -0.05 0.06 -0.04 14 1 0.09 0.01 -0.13 -0.08 -0.07 0.08 -0.27 -0.20 0.16 15 1 -0.09 0.18 0.21 0.04 -0.07 0.07 0.15 -0.25 0.03 16 8 -0.04 0.01 0.01 0.02 0.02 0.00 0.13 0.00 -0.03 17 8 -0.02 -0.01 0.03 0.01 -0.02 0.02 0.12 -0.19 0.06 18 8 0.00 0.02 -0.02 0.05 0.04 -0.01 0.04 0.12 0.00 19 8 0.02 -0.02 0.01 0.01 -0.07 0.06 -0.05 0.05 0.00 20 1 0.04 -0.14 0.11 -0.13 0.74 -0.59 0.04 -0.50 0.32 10 11 12 A A A Frequencies -- 301.2408 321.9737 333.9409 Red. masses -- 3.0340 4.1243 3.4911 Frc consts -- 0.1622 0.2519 0.2294 IR Inten -- 2.2232 18.2686 1.4634 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.04 0.02 -0.10 0.10 0.22 0.51 0.13 0.14 2 6 -0.03 -0.01 0.00 -0.02 0.14 0.05 0.25 -0.03 0.08 3 1 -0.06 -0.01 -0.01 0.02 0.35 -0.01 0.28 0.02 0.07 4 1 -0.02 0.04 -0.04 -0.05 0.13 0.10 0.25 -0.36 0.20 5 6 0.03 -0.03 0.03 0.01 0.02 -0.10 0.02 0.03 -0.06 6 1 0.08 -0.07 0.05 0.01 -0.05 -0.08 0.00 0.04 -0.06 7 6 -0.02 0.02 0.06 -0.01 0.01 -0.03 -0.06 -0.03 -0.01 8 1 -0.03 0.14 0.00 -0.08 -0.05 -0.02 -0.11 -0.04 -0.02 9 6 0.09 -0.15 -0.05 0.08 0.09 0.11 -0.12 0.00 0.01 10 1 0.19 -0.37 0.08 0.03 0.21 0.04 -0.18 0.08 -0.04 11 1 0.14 -0.19 -0.32 0.04 0.10 0.22 -0.16 0.00 0.12 12 6 0.00 0.00 -0.01 0.17 0.16 -0.04 -0.10 -0.03 -0.04 13 1 -0.10 -0.20 0.07 0.30 0.27 -0.06 -0.07 0.01 -0.05 14 1 0.21 0.12 -0.14 0.23 0.20 -0.04 -0.14 -0.05 -0.02 15 1 -0.17 0.23 0.09 0.07 0.10 -0.21 -0.08 -0.08 -0.06 16 8 0.08 -0.04 -0.01 -0.11 -0.08 -0.06 0.17 0.13 -0.02 17 8 0.06 -0.09 0.01 0.10 -0.17 0.05 0.01 -0.01 0.00 18 8 -0.08 0.01 0.07 -0.21 -0.12 -0.02 -0.18 -0.09 0.01 19 8 -0.11 0.23 -0.06 0.02 -0.05 0.03 -0.01 0.01 0.01 20 1 -0.15 0.43 -0.21 -0.03 0.31 -0.03 -0.04 0.20 0.03 13 14 15 A A A Frequencies -- 458.3657 504.1031 577.6302 Red. masses -- 3.9708 3.1580 3.3647 Frc consts -- 0.4915 0.4728 0.6615 IR Inten -- 1.2645 13.7648 4.4749 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.19 0.00 -0.15 -0.07 -0.07 0.18 0.07 -0.17 2 6 0.14 0.25 -0.07 -0.01 0.02 -0.03 -0.02 -0.03 0.03 3 1 0.23 0.38 -0.09 -0.22 -0.11 -0.04 -0.09 -0.31 0.10 4 1 0.08 0.33 0.01 0.09 0.24 -0.28 0.04 -0.14 -0.03 5 6 0.14 0.13 -0.06 0.13 0.05 0.18 -0.09 0.13 0.12 6 1 0.27 0.19 -0.04 0.23 0.00 0.22 0.12 -0.03 0.22 7 6 0.03 -0.01 0.14 0.10 0.12 0.02 -0.11 0.16 0.12 8 1 0.05 -0.06 0.16 0.32 0.19 0.05 0.06 -0.01 0.24 9 6 -0.11 -0.12 0.03 -0.01 0.12 -0.16 -0.03 -0.02 0.06 10 1 -0.16 -0.24 0.08 -0.06 0.19 -0.20 0.06 -0.44 0.28 11 1 -0.15 -0.17 -0.04 -0.06 0.12 -0.02 0.14 -0.03 -0.38 12 6 -0.15 -0.09 -0.04 -0.08 -0.03 0.00 0.01 -0.01 0.00 13 1 -0.16 -0.12 -0.03 -0.22 -0.16 0.02 0.11 -0.03 0.04 14 1 -0.14 -0.09 -0.04 -0.23 -0.14 0.02 0.04 -0.01 -0.10 15 1 -0.15 -0.07 -0.01 0.14 -0.01 0.23 -0.06 0.00 -0.05 16 8 -0.16 -0.05 -0.05 0.04 -0.11 0.05 0.00 0.05 -0.11 17 8 0.02 -0.05 0.02 0.00 0.00 -0.02 0.08 -0.11 0.00 18 8 0.11 -0.04 0.05 -0.16 -0.08 -0.04 -0.02 0.09 -0.14 19 8 0.00 0.00 -0.02 0.03 -0.04 0.00 0.07 -0.12 -0.01 20 1 0.01 -0.05 -0.07 0.00 0.13 0.06 0.06 -0.05 0.02 16 17 18 A A A Frequencies -- 669.4563 779.7829 851.9857 Red. masses -- 3.2361 1.6669 2.4620 Frc consts -- 0.8545 0.5972 1.0529 IR Inten -- 0.4969 1.4510 1.7926 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.11 0.17 0.06 0.06 -0.10 -0.36 -0.34 0.32 2 6 0.05 0.04 -0.04 0.02 0.04 0.00 -0.01 -0.14 0.04 3 1 0.08 0.33 -0.12 -0.07 -0.10 0.02 0.02 0.20 -0.06 4 1 0.01 0.26 -0.03 0.08 0.05 -0.11 -0.09 0.10 0.09 5 6 0.13 -0.10 -0.05 -0.02 0.05 0.06 0.15 -0.12 -0.05 6 1 0.10 0.05 -0.10 -0.05 -0.01 0.07 0.32 -0.01 -0.04 7 6 -0.12 0.04 -0.02 0.01 -0.02 -0.06 0.00 0.10 0.08 8 1 -0.29 -0.09 -0.01 0.08 0.05 -0.06 -0.01 0.08 0.08 9 6 -0.05 -0.02 0.10 0.02 -0.14 0.05 0.02 -0.03 -0.01 10 1 0.12 -0.33 0.28 -0.26 0.23 -0.21 -0.26 0.00 -0.10 11 1 0.09 -0.04 -0.31 0.05 0.02 0.55 0.11 0.09 0.21 12 6 0.00 -0.01 0.01 0.00 -0.04 0.01 0.00 -0.03 -0.02 13 1 0.22 0.04 0.04 -0.24 0.12 -0.15 -0.31 -0.01 -0.12 14 1 0.06 0.00 -0.12 0.30 0.26 0.24 0.13 0.14 0.19 15 1 -0.12 -0.05 -0.17 -0.27 0.08 -0.12 -0.07 0.10 0.07 16 8 0.10 -0.13 0.16 0.02 -0.04 0.01 -0.08 0.15 -0.07 17 8 -0.06 0.09 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.04 18 8 -0.08 0.12 -0.12 -0.03 0.09 -0.07 -0.03 0.02 -0.02 19 8 0.03 -0.05 0.00 0.00 0.00 0.02 0.02 -0.04 -0.03 20 1 0.02 0.02 0.05 0.00 0.00 0.04 0.01 0.01 0.02 19 20 21 A A A Frequencies -- 883.9585 943.3780 961.1424 Red. masses -- 2.0742 2.7948 2.2018 Frc consts -- 0.9549 1.4654 1.1984 IR Inten -- 9.3246 10.3655 16.8937 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.14 -0.02 0.00 -0.01 0.19 0.00 0.01 -0.17 2 6 0.02 -0.03 0.05 -0.06 -0.07 -0.03 0.08 0.08 0.02 3 1 -0.22 -0.17 0.04 0.23 0.23 -0.05 -0.16 -0.16 0.03 4 1 0.13 0.18 -0.22 -0.24 -0.24 0.34 0.24 0.25 -0.31 5 6 0.09 -0.02 0.05 -0.03 0.06 -0.05 0.04 -0.09 0.06 6 1 -0.03 -0.14 0.06 0.13 0.27 -0.08 -0.05 -0.28 0.11 7 6 0.11 -0.05 -0.11 0.11 -0.06 0.08 -0.10 -0.11 0.01 8 1 0.15 -0.01 -0.12 0.35 -0.26 0.23 -0.21 -0.28 0.05 9 6 -0.01 -0.03 0.09 0.00 -0.01 0.00 -0.07 0.00 -0.07 10 1 0.33 0.05 0.15 -0.08 -0.08 0.01 -0.23 -0.14 -0.06 11 1 -0.17 -0.19 -0.06 -0.13 -0.11 0.00 -0.07 -0.01 -0.11 12 6 -0.09 -0.01 0.02 0.01 0.02 -0.03 0.13 0.06 0.01 13 1 0.40 0.08 0.11 -0.09 -0.10 0.01 -0.13 -0.09 0.01 14 1 -0.11 -0.12 -0.27 -0.11 -0.07 0.02 0.02 0.01 0.17 15 1 -0.17 -0.20 -0.29 0.19 0.04 0.17 0.34 0.15 0.32 16 8 -0.06 0.08 -0.06 0.02 -0.03 0.01 -0.04 0.05 -0.03 17 8 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 18 8 -0.02 0.02 -0.06 0.00 -0.01 -0.21 0.02 -0.02 -0.08 19 8 -0.03 0.05 0.06 -0.05 0.10 0.17 -0.02 0.05 0.07 20 1 -0.03 0.03 0.02 -0.04 0.00 0.07 -0.01 -0.03 0.03 22 23 24 A A A Frequencies -- 1015.8089 1059.3648 1069.9834 Red. masses -- 2.3117 1.9054 2.0853 Frc consts -- 1.4054 1.2599 1.4066 IR Inten -- 5.3835 1.6450 29.4678 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.06 -0.02 -0.02 -0.12 -0.42 -0.39 0.23 2 6 -0.01 -0.02 -0.01 -0.01 0.01 0.07 0.06 -0.12 0.08 3 1 0.06 0.06 -0.02 -0.22 -0.24 0.09 -0.27 0.07 -0.05 4 1 -0.06 -0.05 0.08 0.11 0.04 -0.16 0.08 0.37 -0.14 5 6 0.01 0.02 0.01 0.00 0.02 -0.08 -0.03 0.20 -0.03 6 1 0.06 0.09 0.00 -0.30 -0.09 -0.12 -0.17 0.39 -0.12 7 6 0.08 -0.08 0.01 0.08 -0.01 0.02 -0.05 0.03 -0.07 8 1 0.12 0.11 -0.05 -0.25 -0.23 0.03 -0.13 0.02 -0.09 9 6 -0.07 -0.11 -0.02 0.11 0.04 0.14 -0.06 -0.03 0.00 10 1 -0.12 -0.01 -0.07 -0.06 -0.16 0.18 -0.14 -0.08 0.00 11 1 -0.51 -0.39 0.13 0.05 -0.03 0.06 -0.08 -0.05 -0.02 12 6 0.08 0.10 0.03 -0.06 0.00 -0.15 0.04 0.02 0.02 13 1 0.18 -0.11 0.17 -0.42 -0.24 -0.12 0.02 -0.01 0.03 14 1 -0.21 -0.16 -0.05 -0.30 -0.13 0.04 0.02 0.01 0.04 15 1 0.42 0.00 0.24 0.20 0.09 0.23 0.08 0.03 0.06 16 8 0.00 0.00 -0.01 0.01 -0.02 0.01 0.03 -0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 -0.04 18 8 -0.08 0.16 0.06 -0.03 0.05 0.01 0.05 -0.06 0.02 19 8 0.03 -0.07 -0.10 0.01 -0.01 -0.02 0.00 0.02 0.02 20 1 0.01 0.08 0.05 0.00 0.03 0.00 0.01 -0.05 -0.06 25 26 27 A A A Frequencies -- 1110.0300 1138.7430 1154.5608 Red. masses -- 2.5596 2.1919 1.9583 Frc consts -- 1.8582 1.6747 1.5380 IR Inten -- 7.3075 9.5407 0.1415 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.17 -0.21 0.08 0.07 -0.06 0.13 0.12 -0.08 2 6 -0.08 0.04 0.04 -0.08 -0.01 0.05 -0.10 0.00 0.06 3 1 -0.09 -0.30 0.14 -0.07 -0.25 0.14 -0.04 -0.28 0.16 4 1 0.02 -0.22 -0.04 -0.05 -0.23 0.07 -0.06 -0.26 0.09 5 6 0.05 -0.05 -0.12 0.13 0.09 -0.03 0.16 0.09 -0.02 6 1 -0.16 -0.24 -0.12 0.11 0.18 -0.07 0.51 0.14 0.04 7 6 0.09 0.23 -0.05 0.09 -0.13 -0.04 -0.15 -0.02 -0.02 8 1 -0.01 0.34 -0.14 -0.08 -0.34 0.02 -0.38 0.03 -0.12 9 6 -0.12 -0.07 0.03 -0.11 0.10 -0.04 0.07 -0.06 -0.02 10 1 -0.38 -0.28 0.05 -0.08 -0.24 0.12 0.14 0.26 -0.14 11 1 -0.28 -0.19 0.02 0.10 0.16 -0.35 0.01 -0.04 0.18 12 6 0.06 0.01 0.05 0.06 -0.08 0.04 -0.03 0.05 -0.02 13 1 0.07 0.02 0.05 -0.10 0.14 -0.12 0.08 -0.07 0.07 14 1 0.07 0.03 0.07 0.37 0.21 0.20 -0.20 -0.11 -0.13 15 1 0.03 0.02 0.04 -0.23 0.08 -0.06 0.15 -0.05 0.02 16 8 0.01 -0.02 0.02 -0.02 -0.01 0.01 0.00 -0.02 0.00 17 8 -0.02 0.03 0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 18 8 0.03 -0.10 -0.03 -0.04 0.05 0.04 0.03 -0.02 -0.02 19 8 0.00 0.02 0.03 0.00 -0.01 -0.03 0.00 0.01 0.02 20 1 0.01 -0.06 -0.07 -0.01 0.06 0.05 0.01 -0.04 -0.03 28 29 30 A A A Frequencies -- 1205.2712 1229.9970 1291.1496 Red. masses -- 2.5887 4.2083 1.3764 Frc consts -- 2.2157 3.7511 1.3519 IR Inten -- 0.7459 7.4746 1.5670 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.10 -0.17 0.08 0.09 -0.04 -0.03 -0.01 -0.14 2 6 0.03 0.02 0.10 -0.03 0.03 0.00 0.01 0.02 0.06 3 1 -0.31 -0.23 0.09 0.05 -0.10 0.06 -0.11 -0.09 0.06 4 1 0.18 0.12 -0.22 0.01 -0.10 -0.02 0.11 0.02 -0.13 5 6 -0.04 0.00 -0.19 0.08 -0.09 0.05 -0.03 -0.04 -0.08 6 1 -0.13 -0.08 -0.19 -0.52 0.52 -0.25 0.32 0.15 -0.06 7 6 0.02 -0.02 0.22 0.01 0.03 0.07 -0.06 -0.02 0.01 8 1 0.04 -0.16 0.29 -0.25 0.03 0.00 0.52 0.31 0.03 9 6 0.04 -0.02 -0.16 0.03 -0.02 -0.05 -0.05 0.02 0.05 10 1 0.03 0.19 -0.26 -0.08 0.03 -0.10 0.44 0.22 0.09 11 1 0.03 0.05 0.11 0.04 0.02 0.09 -0.14 -0.09 -0.10 12 6 -0.05 0.01 0.09 -0.02 0.02 0.03 0.04 -0.04 -0.05 13 1 0.32 0.15 0.11 0.12 0.03 0.06 -0.17 -0.03 -0.11 14 1 0.09 0.02 -0.19 -0.03 -0.02 -0.10 0.05 0.04 0.18 15 1 -0.11 -0.16 -0.19 0.00 -0.07 -0.06 0.00 0.13 0.11 16 8 0.03 -0.03 -0.01 -0.10 0.15 0.24 -0.01 0.02 0.05 17 8 -0.02 0.03 0.03 0.10 -0.14 -0.27 0.01 -0.01 -0.03 18 8 -0.02 0.04 -0.03 0.00 0.00 -0.03 0.01 0.00 0.00 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.01 0.06 0.09 0.00 0.02 0.04 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1314.8286 1360.1326 1384.2245 Red. masses -- 1.2096 1.3006 1.3493 Frc consts -- 1.2321 1.4177 1.5232 IR Inten -- 1.4265 6.3677 2.6327 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.06 -0.02 -0.01 0.06 0.13 0.09 -0.19 2 6 0.00 0.01 0.02 -0.01 0.00 -0.01 -0.02 0.01 0.05 3 1 -0.03 -0.03 0.02 0.03 -0.04 0.01 0.03 0.09 0.03 4 1 0.04 -0.01 -0.05 -0.02 -0.04 0.03 0.13 0.11 -0.21 5 6 0.00 -0.01 -0.03 0.04 0.01 0.01 -0.05 -0.10 0.04 6 1 0.18 0.01 -0.01 -0.36 0.05 -0.09 0.18 0.79 -0.18 7 6 -0.02 -0.02 -0.07 0.02 -0.06 0.06 0.03 -0.01 -0.01 8 1 0.53 -0.12 0.13 -0.05 0.55 -0.24 -0.14 0.13 -0.12 9 6 -0.01 -0.04 0.02 -0.08 -0.03 0.02 0.04 0.03 0.00 10 1 -0.36 -0.22 0.00 0.14 0.05 0.04 -0.21 -0.18 0.02 11 1 0.50 0.33 0.04 0.41 0.30 -0.03 -0.05 -0.03 0.03 12 6 -0.03 0.07 0.01 -0.01 0.02 -0.03 -0.01 0.00 0.02 13 1 0.12 -0.05 0.12 0.10 -0.06 0.05 -0.02 0.02 0.00 14 1 -0.15 -0.07 -0.11 -0.02 0.04 0.07 -0.01 -0.02 -0.06 15 1 0.11 -0.06 0.00 0.14 0.02 0.11 -0.04 -0.03 -0.05 16 8 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.02 -0.02 -0.07 17 8 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.04 18 8 -0.01 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 -0.01 19 8 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 -0.05 -0.04 0.19 0.28 -0.01 0.03 0.04 34 35 36 A A A Frequencies -- 1394.6543 1401.9315 1411.3573 Red. masses -- 1.2406 1.2921 1.6088 Frc consts -- 1.4218 1.4962 1.8881 IR Inten -- 27.5491 36.4511 2.6481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.05 -0.02 0.12 0.08 0.01 -0.06 -0.02 0.10 2 6 0.03 0.01 0.00 -0.04 -0.02 0.00 -0.01 0.00 -0.01 3 1 -0.08 0.00 -0.02 0.12 0.04 0.02 0.05 -0.09 0.03 4 1 0.00 -0.01 0.04 0.01 0.05 -0.08 -0.01 -0.07 0.03 5 6 -0.07 0.02 -0.02 0.06 -0.01 0.02 0.07 0.03 -0.01 6 1 0.44 -0.21 0.16 -0.35 0.15 -0.12 -0.32 -0.11 -0.05 7 6 0.03 -0.01 -0.02 -0.07 0.07 -0.04 -0.12 -0.09 0.02 8 1 -0.17 0.10 -0.13 0.28 -0.40 0.26 0.39 0.43 -0.07 9 6 0.03 0.03 0.01 0.00 -0.02 0.00 0.12 0.10 0.00 10 1 -0.21 -0.15 0.02 0.12 0.14 -0.04 -0.40 -0.30 0.04 11 1 -0.06 -0.04 -0.01 -0.11 -0.10 0.00 -0.31 -0.20 0.01 12 6 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.03 13 1 0.03 0.01 0.01 0.00 -0.03 0.00 -0.07 0.12 -0.07 14 1 0.04 0.03 -0.03 0.02 0.02 0.04 0.00 -0.05 -0.14 15 1 0.01 -0.05 -0.02 0.02 0.00 0.02 -0.12 0.00 -0.07 16 8 -0.01 0.02 0.05 0.01 -0.01 -0.03 0.00 -0.01 -0.01 17 8 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.00 0.01 18 8 0.05 -0.02 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.01 19 8 -0.03 -0.02 -0.02 -0.03 -0.02 -0.02 0.00 0.00 0.00 20 1 -0.10 0.44 0.61 -0.09 0.37 0.51 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1420.3913 1427.7578 1494.4163 Red. masses -- 1.3023 1.2605 1.0449 Frc consts -- 1.5481 1.5139 1.3749 IR Inten -- 13.8787 3.1617 9.4848 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.20 -0.26 -0.12 -0.05 0.08 0.32 0.22 0.54 2 6 -0.07 -0.11 0.06 0.02 0.03 -0.02 -0.01 -0.02 -0.04 3 1 0.16 0.48 -0.09 -0.03 -0.14 0.03 -0.02 -0.43 0.11 4 1 0.03 0.39 -0.27 -0.01 -0.11 0.07 -0.14 0.51 0.03 5 6 0.02 0.04 -0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.02 6 1 0.01 -0.26 0.06 0.02 0.10 -0.02 0.09 0.04 -0.02 7 6 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 8 1 -0.02 0.10 -0.04 0.03 -0.06 0.02 0.02 0.01 0.00 9 6 0.01 0.01 0.00 0.03 0.02 0.00 -0.01 0.00 -0.01 10 1 -0.03 -0.03 0.01 -0.06 -0.06 0.02 0.09 -0.11 0.07 11 1 -0.01 0.00 0.00 -0.09 -0.06 0.04 -0.01 0.05 0.15 12 6 -0.03 -0.02 -0.02 -0.11 -0.05 -0.06 0.00 0.00 0.01 13 1 0.16 0.05 0.01 0.52 0.13 0.04 -0.04 0.04 -0.03 14 1 0.11 0.11 0.04 0.35 0.36 0.18 0.02 -0.01 -0.07 15 1 0.10 0.00 0.13 0.33 0.02 0.44 0.03 -0.01 0.02 16 8 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.04 -0.05 0.01 -0.06 -0.08 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1496.7579 1503.2352 1504.4315 Red. masses -- 1.0674 1.0524 1.0411 Frc consts -- 1.4089 1.4012 1.3882 IR Inten -- 1.0152 8.9291 5.3916 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 -0.13 -0.20 -0.08 0.27 -0.05 -0.02 0.10 2 6 0.00 0.00 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 3 1 0.02 0.11 -0.02 0.62 -0.10 0.19 0.20 -0.04 0.06 4 1 0.04 -0.14 -0.02 0.28 -0.14 -0.49 0.09 -0.03 -0.16 5 6 0.01 0.01 0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 6 1 -0.02 -0.03 0.01 0.05 -0.07 0.04 0.03 -0.02 0.02 7 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.01 -0.04 0.01 -0.04 0.00 -0.01 -0.04 -0.03 0.00 9 6 -0.03 0.01 -0.06 -0.01 0.00 0.01 0.01 -0.01 -0.02 10 1 0.38 -0.42 0.28 0.00 0.04 -0.01 -0.01 -0.07 0.00 11 1 -0.06 0.15 0.61 0.00 0.00 -0.05 0.03 0.03 0.09 12 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.03 -0.03 -0.02 13 1 -0.12 0.17 -0.12 -0.12 -0.07 0.01 0.36 0.22 -0.04 14 1 0.05 -0.03 -0.24 0.13 0.08 -0.08 -0.39 -0.25 0.26 15 1 0.10 0.00 0.09 0.13 -0.16 -0.07 -0.39 0.48 0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.01 0.00 -0.02 -0.02 0.00 0.02 0.03 43 44 45 A A A Frequencies -- 1510.8454 3051.3010 3064.1074 Red. masses -- 1.0656 1.0362 1.0662 Frc consts -- 1.4331 5.6841 5.8978 IR Inten -- 9.9643 24.2449 8.8178 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 8 1 0.02 0.01 0.00 0.00 -0.01 -0.01 0.08 -0.13 -0.29 9 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.07 10 1 0.09 -0.22 0.11 0.00 -0.01 -0.02 -0.22 0.35 0.72 11 1 -0.11 0.02 0.23 -0.01 0.01 0.00 0.25 -0.35 0.08 12 6 0.00 0.03 -0.03 -0.04 -0.01 -0.03 -0.01 0.00 0.01 13 1 0.14 -0.54 0.31 -0.17 0.28 0.54 0.01 -0.03 -0.05 14 1 -0.04 0.14 0.53 0.34 -0.46 0.12 0.02 -0.02 0.01 15 1 -0.13 -0.14 -0.33 0.26 0.32 -0.28 0.04 0.06 -0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3070.3761 3077.0130 3105.1375 Red. masses -- 1.0356 1.0810 1.0994 Frc consts -- 5.7520 6.0301 6.2455 IR Inten -- 10.8528 5.4298 0.6044 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.41 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 0.18 0.56 -0.01 0.01 0.03 0.00 0.01 0.02 4 1 -0.54 -0.10 -0.32 -0.02 0.00 -0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.01 0.04 -0.04 -0.14 0.03 -0.04 -0.13 7 6 0.00 0.00 0.00 0.02 -0.03 -0.07 0.00 0.00 -0.01 8 1 0.01 -0.01 -0.02 -0.23 0.36 0.81 -0.03 0.05 0.10 9 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.06 -0.01 10 1 0.01 -0.02 -0.04 -0.06 0.09 0.19 -0.09 0.14 0.31 11 1 -0.02 0.02 0.00 0.17 -0.23 0.06 -0.39 0.54 -0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.17 -0.35 14 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.26 -0.35 0.10 15 1 0.00 0.00 0.00 0.03 0.04 -0.03 -0.02 0.00 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3113.9205 3126.2570 3131.1313 Red. masses -- 1.0871 1.1023 1.1015 Frc consts -- 6.2106 6.3474 6.3627 IR Inten -- 5.2130 36.7117 26.3219 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.05 -0.16 0.00 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.10 -0.02 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.19 0.27 0.89 -0.01 0.02 0.06 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.03 0.06 0.14 -0.02 0.03 0.08 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.01 -0.01 0.00 10 1 -0.02 0.02 0.04 -0.09 0.14 0.31 0.00 0.00 0.00 11 1 -0.01 0.02 -0.01 -0.27 0.38 -0.11 -0.11 0.14 -0.04 12 6 -0.01 0.01 0.01 0.04 -0.04 -0.04 -0.02 -0.06 0.06 13 1 0.03 -0.04 -0.09 -0.15 0.26 0.51 0.06 -0.12 -0.19 14 1 0.05 -0.07 0.02 -0.28 0.37 -0.12 -0.28 0.35 -0.09 15 1 0.01 0.02 -0.01 -0.09 -0.14 0.10 0.44 0.54 -0.46 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.7480 3163.5902 3834.3751 Red. masses -- 1.1030 1.1018 1.0685 Frc consts -- 6.4516 6.4972 9.2558 IR Inten -- 14.0775 5.1682 35.9449 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.15 -0.01 -0.45 0.73 -0.04 0.00 0.00 0.00 2 6 -0.05 -0.01 -0.08 0.06 -0.07 -0.02 0.00 0.00 0.00 3 1 -0.15 0.19 0.59 -0.09 0.12 0.42 0.00 0.00 0.00 4 1 0.62 0.12 0.35 -0.18 -0.05 -0.12 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.04 0.05 0.18 -0.02 0.03 0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.98 -0.16 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 873.181441421.172452010.04898 X 0.99102 0.13361 -0.00539 Y -0.13361 0.99103 0.00143 Z 0.00554 -0.00070 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09919 0.06095 0.04309 Rotational constants (GHZ): 2.06686 1.26990 0.89786 Zero-point vibrational energy 435856.9 (Joules/Mol) 104.17230 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.25 112.42 164.45 197.85 259.92 (Kelvin) 283.87 314.57 351.31 395.04 433.42 463.25 480.47 659.49 725.29 831.08 963.20 1121.93 1225.82 1271.82 1357.31 1382.87 1461.52 1524.19 1539.47 1597.08 1638.40 1661.15 1734.11 1769.69 1857.67 1891.74 1956.93 1991.59 2006.59 2017.06 2030.63 2043.62 2054.22 2150.13 2153.50 2162.82 2164.54 2173.77 4390.14 4408.56 4417.58 4427.13 4467.59 4480.23 4497.98 4504.99 4533.22 4551.69 5516.80 Zero-point correction= 0.166009 (Hartree/Particle) Thermal correction to Energy= 0.177014 Thermal correction to Enthalpy= 0.177958 Thermal correction to Gibbs Free Energy= 0.128748 Sum of electronic and zero-point Energies= -497.697060 Sum of electronic and thermal Energies= -497.686055 Sum of electronic and thermal Enthalpies= -497.685111 Sum of electronic and thermal Free Energies= -497.734322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.078 38.412 103.573 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.302 Vibrational 109.301 32.450 32.279 Vibration 1 0.595 1.978 4.836 Vibration 2 0.599 1.964 3.937 Vibration 3 0.607 1.938 3.195 Vibration 4 0.614 1.916 2.838 Vibration 5 0.630 1.866 2.322 Vibration 6 0.637 1.844 2.158 Vibration 7 0.646 1.813 1.970 Vibration 8 0.660 1.772 1.772 Vibration 9 0.677 1.720 1.567 Vibration 10 0.693 1.671 1.410 Vibration 11 0.707 1.631 1.300 Vibration 12 0.715 1.608 1.241 Vibration 13 0.816 1.342 0.771 Vibration 14 0.859 1.241 0.648 Vibration 15 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.602980D-59 -59.219697 -136.358392 Total V=0 0.137733D+18 17.139037 39.464091 Vib (Bot) 0.864319D-73 -73.063326 -168.234525 Vib (Bot) 1 0.417456D+01 0.620610 1.429008 Vib (Bot) 2 0.263643D+01 0.421016 0.969425 Vib (Bot) 3 0.179027D+01 0.252919 0.582368 Vib (Bot) 4 0.147963D+01 0.170154 0.391795 Vib (Bot) 5 0.111157D+01 0.045937 0.105773 Vib (Bot) 6 0.101167D+01 0.005040 0.011605 Vib (Bot) 7 0.905233D+00 -0.043240 -0.099563 Vib (Bot) 8 0.801502D+00 -0.096095 -0.221268 Vib (Bot) 9 0.702222D+00 -0.153526 -0.353506 Vib (Bot) 10 0.630870D+00 -0.200060 -0.460656 Vib (Bot) 11 0.583154D+00 -0.234217 -0.539304 Vib (Bot) 12 0.558158D+00 -0.253243 -0.583114 Vib (Bot) 13 0.371576D+00 -0.429952 -0.990001 Vib (Bot) 14 0.324842D+00 -0.488328 -1.124418 Vib (Bot) 15 0.264432D+00 -0.577687 -1.330173 Vib (V=0) 0.197428D+04 3.295409 7.587959 Vib (V=0) 1 0.470439D+01 0.672504 1.548497 Vib (V=0) 2 0.318342D+01 0.502894 1.157956 Vib (V=0) 3 0.235878D+01 0.372688 0.858146 Vib (V=0) 4 0.206183D+01 0.314253 0.723595 Vib (V=0) 5 0.171885D+01 0.235237 0.541654 Vib (V=0) 6 0.162849D+01 0.211784 0.487651 Vib (V=0) 7 0.153414D+01 0.185865 0.427970 Vib (V=0) 8 0.144467D+01 0.159769 0.367882 Vib (V=0) 9 0.136204D+01 0.134190 0.308985 Vib (V=0) 10 0.130498D+01 0.115605 0.266190 Vib (V=0) 11 0.126816D+01 0.103174 0.237566 Vib (V=0) 12 0.124936D+01 0.096687 0.222631 Vib (V=0) 13 0.112295D+01 0.050361 0.115961 Vib (V=0) 14 0.109626D+01 0.039912 0.091901 Vib (V=0) 15 0.106562D+01 0.027602 0.063555 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.565360D+06 5.752325 13.245219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002613 0.000003175 -0.000003386 2 6 -0.000001523 0.000000002 0.000001941 3 1 0.000001297 -0.000002253 -0.000003362 4 1 0.000002873 0.000003033 0.000001741 5 6 -0.000007100 0.000004363 0.000005127 6 1 0.000001654 -0.000000462 0.000000417 7 6 0.000000451 0.000005007 -0.000008232 8 1 0.000001473 -0.000002292 -0.000002171 9 6 0.000002529 -0.000006287 0.000000279 10 1 -0.000000912 0.000002240 0.000004039 11 1 -0.000000686 -0.000001087 0.000003171 12 6 -0.000002388 0.000000505 -0.000004082 13 1 0.000002341 -0.000003023 -0.000000502 14 1 -0.000000328 0.000002861 0.000000963 15 1 -0.000001714 -0.000003237 0.000003039 16 8 0.000010781 -0.000012855 -0.000015717 17 8 -0.000005530 0.000008207 0.000014580 18 8 0.000004059 -0.000003251 0.000000720 19 8 0.000007565 0.000006062 -0.000000225 20 1 -0.000012229 -0.000000707 0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015717 RMS 0.000005066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017202 RMS 0.000003154 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 --- 0.00153 0.00184 0.00257 0.00336 0.00724 Eigenvalues --- 0.00729 0.01484 0.03522 0.03731 0.03889 Eigenvalues --- 0.04111 0.04413 0.04505 0.04511 0.04569 Eigenvalues --- 0.05428 0.05728 0.06498 0.07056 0.07281 Eigenvalues --- 0.10710 0.12250 0.12562 0.13522 0.14163 Eigenvalues --- 0.14557 0.15986 0.17051 0.17801 0.18684 Eigenvalues --- 0.19369 0.20609 0.21245 0.25256 0.28265 Eigenvalues --- 0.28518 0.30070 0.31491 0.31828 0.32648 Eigenvalues --- 0.33642 0.33816 0.33936 0.34066 0.34332 Eigenvalues --- 0.34422 0.34678 0.34780 0.34895 0.35262 Eigenvalues --- 0.36181 0.44700 0.52710 0.53263 Angle between quadratic step and forces= 79.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021288 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R2 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 R3 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R4 2.85536 0.00000 0.00000 0.00001 0.00001 2.85536 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R6 2.89866 0.00000 0.00000 0.00001 0.00001 2.89867 R7 2.75910 0.00001 0.00000 0.00005 0.00005 2.75915 R8 2.06599 0.00000 0.00000 0.00001 0.00001 2.06600 R9 2.87524 0.00001 0.00000 0.00003 0.00003 2.87527 R10 2.68390 0.00000 0.00000 -0.00001 -0.00001 2.68390 R11 2.06340 0.00000 0.00000 0.00002 0.00002 2.06341 R12 2.06016 0.00000 0.00000 0.00000 0.00000 2.06017 R13 2.87730 0.00000 0.00000 0.00002 0.00002 2.87731 R14 2.06129 0.00000 0.00000 0.00001 0.00001 2.06130 R15 2.06039 0.00000 0.00000 0.00001 0.00001 2.06039 R16 2.05819 0.00000 0.00000 0.00001 0.00001 2.05821 R17 2.45925 -0.00002 0.00000 -0.00004 -0.00004 2.45920 R18 2.69976 0.00001 0.00000 0.00001 0.00001 2.69977 R19 1.81823 0.00001 0.00000 0.00002 0.00002 1.81826 A1 1.89797 0.00000 0.00000 -0.00001 -0.00001 1.89796 A2 1.90011 0.00000 0.00000 0.00001 0.00001 1.90012 A3 1.91000 0.00000 0.00000 0.00002 0.00002 1.91002 A4 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A5 1.93110 0.00000 0.00000 -0.00004 -0.00004 1.93106 A6 1.92170 0.00000 0.00000 0.00002 0.00002 1.92172 A7 1.93746 0.00000 0.00000 0.00002 0.00002 1.93749 A8 1.99287 0.00000 0.00000 0.00000 0.00000 1.99287 A9 1.92818 0.00000 0.00000 -0.00003 -0.00003 1.92814 A10 1.91789 0.00000 0.00000 0.00003 0.00003 1.91792 A11 1.77934 0.00000 0.00000 -0.00001 -0.00001 1.77933 A12 1.89581 0.00000 0.00000 -0.00002 -0.00002 1.89580 A13 1.88119 0.00000 0.00000 -0.00001 -0.00001 1.88118 A14 1.97769 0.00000 0.00000 -0.00002 -0.00002 1.97767 A15 1.92592 0.00000 0.00000 0.00002 0.00002 1.92594 A16 1.91957 0.00000 0.00000 0.00001 0.00001 1.91958 A17 1.77363 0.00000 0.00000 0.00001 0.00001 1.77364 A18 1.97291 0.00000 0.00000 -0.00001 -0.00001 1.97290 A19 1.90073 0.00000 0.00000 -0.00003 -0.00003 1.90070 A20 1.88337 0.00000 0.00000 0.00004 0.00004 1.88341 A21 1.97021 0.00000 0.00000 -0.00001 -0.00001 1.97019 A22 1.85776 0.00000 0.00000 -0.00001 -0.00001 1.85774 A23 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A24 1.91798 0.00000 0.00000 0.00002 0.00002 1.91799 A25 1.93687 0.00000 0.00000 -0.00001 -0.00001 1.93686 A26 1.94798 0.00000 0.00000 -0.00003 -0.00003 1.94795 A27 1.93452 0.00000 0.00000 0.00000 0.00000 1.93452 A28 1.87411 0.00000 0.00000 0.00003 0.00003 1.87414 A29 1.88313 0.00000 0.00000 0.00000 0.00000 1.88313 A30 1.88454 0.00000 0.00000 0.00001 0.00001 1.88456 A31 1.96478 0.00000 0.00000 0.00001 0.00001 1.96479 A32 1.89778 0.00001 0.00000 0.00003 0.00003 1.89781 A33 1.77159 0.00000 0.00000 0.00002 0.00002 1.77161 D1 -1.06308 0.00000 0.00000 -0.00053 -0.00053 -1.06361 D2 1.11653 0.00000 0.00000 -0.00047 -0.00047 1.11606 D3 -3.02383 0.00000 0.00000 -0.00052 -0.00052 -3.02434 D4 3.12904 0.00000 0.00000 -0.00051 -0.00051 3.12854 D5 -0.97453 0.00000 0.00000 -0.00044 -0.00044 -0.97497 D6 1.16830 0.00000 0.00000 -0.00049 -0.00049 1.16781 D7 1.02480 0.00000 0.00000 -0.00050 -0.00050 1.02430 D8 -3.07877 0.00000 0.00000 -0.00044 -0.00044 -3.07921 D9 -0.93595 0.00000 0.00000 -0.00048 -0.00048 -0.93643 D10 1.07945 0.00000 0.00000 0.00017 0.00017 1.07962 D11 -3.07548 0.00000 0.00000 0.00017 0.00017 -3.07531 D12 -0.84315 0.00000 0.00000 0.00015 0.00015 -0.84299 D13 -3.01377 0.00000 0.00000 0.00023 0.00023 -3.01354 D14 -0.88551 0.00000 0.00000 0.00022 0.00022 -0.88529 D15 1.34682 0.00000 0.00000 0.00021 0.00021 1.34703 D16 -1.08088 0.00000 0.00000 0.00022 0.00022 -1.08066 D17 1.04737 0.00000 0.00000 0.00022 0.00022 1.04759 D18 -3.00348 0.00000 0.00000 0.00021 0.00021 -3.00328 D19 -1.09062 0.00000 0.00000 -0.00009 -0.00009 -1.09070 D20 3.13227 0.00000 0.00000 -0.00009 -0.00009 3.13218 D21 1.10786 0.00000 0.00000 -0.00012 -0.00012 1.10774 D22 1.04779 0.00000 0.00000 0.00016 0.00016 1.04795 D23 -0.96205 0.00000 0.00000 0.00017 0.00017 -0.96188 D24 -3.08501 0.00000 0.00000 0.00013 0.00013 -3.08489 D25 -3.12872 0.00000 0.00000 0.00015 0.00015 -3.12857 D26 1.14463 0.00000 0.00000 0.00016 0.00016 1.14478 D27 -0.97834 0.00000 0.00000 0.00012 0.00012 -0.97822 D28 -1.15991 0.00000 0.00000 0.00016 0.00016 -1.15975 D29 3.11344 0.00000 0.00000 0.00016 0.00016 3.11360 D30 0.99047 0.00000 0.00000 0.00012 0.00012 0.99060 D31 -1.09572 0.00000 0.00000 0.00009 0.00009 -1.09563 D32 -3.08770 0.00000 0.00000 0.00008 0.00008 -3.08762 D33 1.13923 0.00000 0.00000 0.00007 0.00007 1.13931 D34 1.04726 0.00000 0.00000 0.00017 0.00017 1.04743 D35 -1.04244 0.00000 0.00000 0.00016 0.00016 -1.04228 D36 3.13941 0.00000 0.00000 0.00017 0.00017 3.13958 D37 -3.10178 0.00000 0.00000 0.00013 0.00013 -3.10166 D38 1.09170 0.00000 0.00000 0.00012 0.00012 1.09182 D39 -1.00963 0.00000 0.00000 0.00012 0.00012 -1.00951 D40 -1.05604 0.00000 0.00000 0.00012 0.00012 -1.05592 D41 3.13745 0.00000 0.00000 0.00011 0.00011 3.13756 D42 1.03611 0.00000 0.00000 0.00011 0.00011 1.03623 D43 -1.90034 0.00000 0.00000 0.00002 0.00002 -1.90032 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-4.988085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,5) 1.511 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0892 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4601 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5215 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4203 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5226 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3014 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4287 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7459 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8683 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.435 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0061 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6441 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1052 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0085 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.1831 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.4764 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8871 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.9488 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.622 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7841 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3131 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.3471 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9833 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.6218 -DE/DX = 0.0 ! ! A18 A(9,7,18) 113.0393 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.9036 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.9091 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8845 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4416 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5711 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.892 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9745 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.6111 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8398 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3785 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8957 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9764 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.5736 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.7349 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.5046 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.9101 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.9727 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.2526 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.281 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8362 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.9385 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.7164 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.4008 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.626 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.848 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -176.212 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -48.3088 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -172.676 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -50.736 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 77.1671 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.9301 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 60.0099 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -172.0869 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -62.4877 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 179.4661 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 63.4757 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 60.034 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -55.1214 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.7582 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -179.2623 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 65.5822 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -56.0545 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -66.4579 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 178.3867 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 56.75 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -62.78 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -176.9123 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 65.2733 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.0036 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.7275 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.8749 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.719 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.5499 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.8477 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.5064 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.7625 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.3649 -DE/DX = 0.0 ! ! 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ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 3 days 7 hours 12 minutes 5.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 07:57:49 2017.