Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224583/Gau-105298.inp" -scrdir="/scratch/7224583/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 105315. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r031.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 1.58672 -2.56844 -0.40078 6 2.06328 -1.6448 -0.0518 1 2.43937 -1.81068 0.96542 1 2.91038 -1.43402 -0.71172 6 1.0644 -0.49091 -0.07975 1 0.664 -0.36454 -1.09295 6 -0.07872 -0.67137 0.932 1 0.27687 -0.35832 1.92263 1 -0.30813 -1.74107 1.00693 6 -1.38251 0.07139 0.63112 1 -2.1176 -0.15688 1.41003 6 -1.29199 1.57448 0.41074 1 -0.60796 1.82205 -0.40509 1 -0.91896 2.05839 1.32008 1 -2.28583 1.97229 0.1842 8 1.68269 0.75403 0.30308 8 2.52727 1.18205 -0.80813 1 3.38022 1.28248 -0.34889 8 -1.91493 -0.57212 -0.59379 8 -3.20325 -0.33071 -0.76412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.0971 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.0968 estimate D2E/DX2 ! ! R6 R(5,7) 1.5372 estimate D2E/DX2 ! ! R7 R(5,16) 1.4418 estimate D2E/DX2 ! ! R8 R(7,8) 1.0981 estimate D2E/DX2 ! ! R9 R(7,9) 1.0966 estimate D2E/DX2 ! ! R10 R(7,10) 1.5304 estimate D2E/DX2 ! ! R11 R(10,11) 1.0951 estimate D2E/DX2 ! ! R12 R(10,12) 1.5219 estimate D2E/DX2 ! ! R13 R(10,19) 1.4826 estimate D2E/DX2 ! ! R14 R(12,13) 1.0931 estimate D2E/DX2 ! ! R15 R(12,14) 1.0955 estimate D2E/DX2 ! ! R16 R(12,15) 1.0942 estimate D2E/DX2 ! ! R17 R(16,17) 1.4599 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3218 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4672 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8664 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2776 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8377 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8298 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4816 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0545 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.6956 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.5457 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.4923 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.5999 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.2125 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6321 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.3652 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.5616 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.5104 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3537 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.978 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.3214 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.2037 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.9349 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4147 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8405 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.2942 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.6542 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6525 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.5746 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8418 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.3617 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.6947 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.4066 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2525 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1624 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.416 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.4069 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.7696 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.5399 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -53.717 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.1064 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.737 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -174.4401 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.6166 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 81.0375 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -34.299 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -156.2745 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -155.3821 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 89.2814 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -32.6941 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -40.064 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -155.4005 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 82.624 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 73.4465 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -47.3524 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -164.6887 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 178.7483 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -54.6805 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 66.7595 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -58.419 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 68.1522 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -170.4078 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 56.57 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -176.8588 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -55.4188 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.4156 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.0451 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 178.7317 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -176.551 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 63.9883 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -55.235 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -61.7256 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.8137 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 59.5904 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 161.2085 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 46.0625 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.3023 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -124.8518 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 1.586715 -2.568436 -0.400780 2 6 0 2.063278 -1.644802 -0.051796 3 1 0 2.439374 -1.810679 0.965421 4 1 0 2.910382 -1.434015 -0.711722 5 6 0 1.064396 -0.490906 -0.079747 6 1 0 0.663998 -0.364540 -1.092954 7 6 0 -0.078724 -0.671370 0.931996 8 1 0 0.276871 -0.358319 1.922634 9 1 0 -0.308131 -1.741070 1.006935 10 6 0 -1.382511 0.071389 0.631117 11 1 0 -2.117602 -0.156882 1.410034 12 6 0 -1.291992 1.574484 0.410737 13 1 0 -0.607956 1.822052 -0.405087 14 1 0 -0.918964 2.058391 1.320077 15 1 0 -2.285831 1.972293 0.184195 16 8 0 1.682691 0.754027 0.303077 17 8 0 2.527269 1.182049 -0.808128 18 1 0 3.380221 1.282478 -0.348891 19 8 0 -1.914932 -0.572121 -0.593789 20 8 0 -3.203249 -0.330711 -0.764122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096358 0.000000 3 H 1.779811 1.097130 0.000000 4 H 1.770788 1.094312 1.782283 0.000000 5 C 2.166105 1.526441 2.173647 2.167144 0.000000 6 H 2.487503 2.163577 3.078991 2.517013 1.096757 7 C 2.854617 2.550214 2.764048 3.495453 1.537177 8 H 3.463894 2.957138 2.775252 3.877155 2.155761 9 H 2.501327 2.598800 2.748700 3.661542 2.151190 10 C 4.104850 3.909622 4.273259 4.743247 2.609379 11 H 4.776673 4.672324 4.868137 5.604778 3.529324 12 C 5.109726 4.672855 5.068540 5.288755 3.171589 13 H 4.908460 4.390829 4.935711 4.803613 2.872696 14 H 5.536001 4.948681 5.135554 5.566776 3.520247 15 H 5.996418 5.661609 6.103176 6.277438 4.166658 16 O 3.397556 2.454621 2.754811 2.706394 1.441770 17 O 3.888022 2.962839 3.479888 2.645725 2.338657 18 H 4.248399 3.223596 3.490019 2.780599 2.929228 19 O 4.035351 4.155786 4.788021 4.903104 3.024439 20 O 5.299357 5.474537 6.084474 6.212609 4.325139 6 7 8 9 10 6 H 0.000000 7 C 2.178578 0.000000 8 H 3.040342 1.098095 0.000000 9 H 2.692472 1.096586 1.758617 0.000000 10 C 2.711209 1.530385 2.146209 2.140219 0.000000 11 H 3.747715 2.156442 2.456997 2.438509 1.095070 12 C 3.137961 2.605300 2.912540 3.509463 1.521859 13 H 2.621491 2.878373 3.309867 3.844417 2.176804 14 H 3.768167 2.882396 2.762894 3.860969 2.153536 15 H 3.974090 3.524129 3.875740 4.286871 2.151549 16 O 2.058599 2.351569 2.415907 3.268684 3.157383 17 O 2.438205 3.640658 3.859286 4.458539 4.311771 18 H 3.262540 4.174026 4.181246 4.958230 5.011065 19 O 2.634983 2.389462 3.343964 2.551582 1.482556 20 O 3.881350 3.571487 4.396664 3.675250 2.328833 11 12 13 14 15 11 H 0.000000 12 C 2.162835 0.000000 13 H 3.080564 1.093053 0.000000 14 H 2.520369 1.095543 1.768834 0.000000 15 H 2.462594 1.094207 1.784682 1.779316 0.000000 16 O 4.061691 3.087633 2.624736 3.082899 4.153008 17 O 5.318628 4.028200 3.225164 4.144123 4.977461 18 H 5.949087 4.742560 4.024904 4.676589 5.732728 19 O 2.056406 2.450518 2.734202 3.402121 2.686423 20 O 2.436350 2.943292 3.390994 3.907640 2.654202 16 17 18 19 20 16 O 0.000000 17 O 1.459894 0.000000 18 H 1.893655 0.973916 0.000000 19 O 3.937757 4.780816 5.615884 0.000000 20 O 5.117419 5.926990 6.790940 1.321761 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 1.586715 -2.568436 -0.400780 2 6 0 2.063278 -1.644802 -0.051796 3 1 0 2.439374 -1.810679 0.965421 4 1 0 2.910382 -1.434015 -0.711722 5 6 0 1.064396 -0.490906 -0.079747 6 1 0 0.663998 -0.364540 -1.092954 7 6 0 -0.078724 -0.671370 0.931996 8 1 0 0.276871 -0.358319 1.922634 9 1 0 -0.308131 -1.741070 1.006935 10 6 0 -1.382511 0.071389 0.631117 11 1 0 -2.117602 -0.156882 1.410034 12 6 0 -1.291992 1.574484 0.410737 13 1 0 -0.607956 1.822052 -0.405087 14 1 0 -0.918964 2.058391 1.320077 15 1 0 -2.285831 1.972293 0.184195 16 8 0 1.682691 0.754027 0.303077 17 8 0 2.527269 1.182049 -0.808128 18 1 0 3.380221 1.282478 -0.348891 19 8 0 -1.914932 -0.572121 -0.593789 20 8 0 -3.203249 -0.330711 -0.764122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6235799 0.8799170 0.7708531 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 491.9275182934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 491.9156422767 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.64D-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) = -497.862475307 A.U. after 19 cycles NFock= 19 Conv=0.10D-07 -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 -- -19.36794 -19.32172 -19.32023 -19.31771 -10.36213 Alpha occ. eigenvalues -- -10.35558 -10.30987 -10.28732 -10.28546 -1.28855 Alpha occ. eigenvalues -- -1.22564 -1.02937 -0.98705 -0.88354 -0.85220 Alpha occ. eigenvalues -- -0.80224 -0.72097 -0.67985 -0.63542 -0.61439 Alpha occ. eigenvalues -- -0.59024 -0.58492 -0.56464 -0.55439 -0.52412 Alpha occ. eigenvalues -- -0.51671 -0.49327 -0.48284 -0.47633 -0.47201 Alpha occ. eigenvalues -- -0.46310 -0.44349 -0.42251 -0.41092 -0.36694 Alpha occ. eigenvalues -- -0.36548 -0.35508 Alpha virt. eigenvalues -- 0.02713 0.03308 0.03744 0.04374 0.05110 Alpha virt. eigenvalues -- 0.05604 0.05717 0.06193 0.07431 0.07853 Alpha virt. eigenvalues -- 0.07959 0.08441 0.10333 0.10938 0.11172 Alpha virt. eigenvalues -- 0.11409 0.12069 0.12114 0.12694 0.13279 Alpha virt. eigenvalues -- 0.13380 0.13841 0.13966 0.14687 0.14981 Alpha virt. eigenvalues -- 0.15517 0.15787 0.16276 0.16903 0.18104 Alpha virt. eigenvalues -- 0.18353 0.18578 0.19446 0.19848 0.20181 Alpha virt. eigenvalues -- 0.20761 0.20915 0.21324 0.22124 0.22490 Alpha virt. eigenvalues -- 0.23207 0.23947 0.24247 0.24735 0.25647 Alpha virt. eigenvalues -- 0.25880 0.26125 0.26818 0.26973 0.27497 Alpha virt. eigenvalues -- 0.27997 0.28411 0.29015 0.29400 0.30574 Alpha virt. eigenvalues -- 0.31532 0.31960 0.32544 0.32793 0.33339 Alpha virt. eigenvalues -- 0.33988 0.34074 0.34598 0.35206 0.35560 Alpha virt. eigenvalues -- 0.35906 0.36697 0.36883 0.37074 0.37755 Alpha virt. eigenvalues -- 0.38548 0.38815 0.38981 0.39361 0.40082 Alpha virt. eigenvalues -- 0.40436 0.40506 0.41013 0.41769 0.42080 Alpha virt. eigenvalues -- 0.42903 0.43429 0.43801 0.43989 0.44541 Alpha virt. eigenvalues -- 0.44864 0.45178 0.45721 0.46220 0.46760 Alpha virt. eigenvalues -- 0.47565 0.48654 0.48761 0.49384 0.50168 Alpha virt. eigenvalues -- 0.50557 0.50950 0.51630 0.51993 0.52265 Alpha virt. eigenvalues -- 0.52996 0.53772 0.54000 0.54490 0.55291 Alpha virt. eigenvalues -- 0.55710 0.56437 0.56821 0.57192 0.58487 Alpha virt. eigenvalues -- 0.58672 0.59776 0.60120 0.60996 0.61790 Alpha virt. eigenvalues -- 0.61876 0.62197 0.62752 0.63847 0.65118 Alpha virt. eigenvalues -- 0.65344 0.66454 0.67095 0.67914 0.69286 Alpha virt. eigenvalues -- 0.70594 0.70895 0.71842 0.72338 0.72704 Alpha virt. eigenvalues -- 0.72883 0.73756 0.74379 0.74591 0.75890 Alpha virt. eigenvalues -- 0.76688 0.77814 0.78279 0.78633 0.78890 Alpha virt. eigenvalues -- 0.79656 0.80550 0.81401 0.82167 0.82599 Alpha virt. eigenvalues -- 0.82853 0.83987 0.84872 0.85519 0.86159 Alpha virt. eigenvalues -- 0.86797 0.87288 0.87616 0.88078 0.88927 Alpha virt. eigenvalues -- 0.89316 0.89510 0.89667 0.90842 0.91371 Alpha virt. eigenvalues -- 0.91562 0.92619 0.93240 0.93505 0.94292 Alpha virt. eigenvalues -- 0.95399 0.95982 0.96542 0.96825 0.97233 Alpha virt. eigenvalues -- 0.97889 0.99066 0.99795 0.99895 1.00475 Alpha virt. eigenvalues -- 1.01785 1.02341 1.02861 1.03118 1.03531 Alpha virt. eigenvalues -- 1.04123 1.04506 1.05139 1.06401 1.07528 Alpha virt. eigenvalues -- 1.07702 1.07982 1.08486 1.09729 1.10706 Alpha virt. eigenvalues -- 1.11242 1.12005 1.12801 1.13151 1.13915 Alpha virt. eigenvalues -- 1.14462 1.14873 1.16133 1.17093 1.17843 Alpha virt. eigenvalues -- 1.18611 1.19127 1.19397 1.20068 1.21670 Alpha virt. eigenvalues -- 1.21889 1.22234 1.23239 1.24178 1.25509 Alpha virt. eigenvalues -- 1.25996 1.26742 1.28081 1.28450 1.28907 Alpha virt. eigenvalues -- 1.30947 1.31493 1.32449 1.32831 1.34000 Alpha virt. eigenvalues -- 1.34749 1.35279 1.36331 1.37248 1.37735 Alpha virt. eigenvalues -- 1.38369 1.39174 1.39621 1.40709 1.40922 Alpha virt. eigenvalues -- 1.41908 1.42223 1.43839 1.44379 1.45452 Alpha virt. eigenvalues -- 1.46328 1.47453 1.48330 1.49462 1.49501 Alpha virt. eigenvalues -- 1.50899 1.51560 1.51970 1.52534 1.53206 Alpha virt. eigenvalues -- 1.53725 1.53854 1.54544 1.55571 1.56472 Alpha virt. eigenvalues -- 1.57302 1.58313 1.58682 1.58874 1.59800 Alpha virt. eigenvalues -- 1.61424 1.61786 1.62989 1.63395 1.63740 Alpha virt. eigenvalues -- 1.64356 1.65742 1.66474 1.66782 1.68518 Alpha virt. eigenvalues -- 1.69525 1.69859 1.70396 1.71275 1.72275 Alpha virt. eigenvalues -- 1.72892 1.73391 1.74457 1.76008 1.76181 Alpha virt. eigenvalues -- 1.76264 1.77712 1.78280 1.78891 1.79892 Alpha virt. eigenvalues -- 1.80579 1.82441 1.83350 1.83559 1.84617 Alpha virt. eigenvalues -- 1.85822 1.86237 1.86896 1.87764 1.88615 Alpha virt. eigenvalues -- 1.90258 1.91131 1.91668 1.93308 1.93634 Alpha virt. eigenvalues -- 1.94392 1.95454 1.97628 1.98238 1.98854 Alpha virt. eigenvalues -- 2.01493 2.02846 2.03733 2.04246 2.05409 Alpha virt. eigenvalues -- 2.05603 2.06104 2.07548 2.08669 2.09747 Alpha virt. eigenvalues -- 2.10118 2.11296 2.11950 2.12533 2.13501 Alpha virt. eigenvalues -- 2.15061 2.15467 2.16388 2.17093 2.18074 Alpha virt. eigenvalues -- 2.18395 2.20284 2.22328 2.23040 2.23529 Alpha virt. eigenvalues -- 2.23775 2.25212 2.26356 2.28084 2.28756 Alpha virt. eigenvalues -- 2.30113 2.30551 2.33391 2.34106 2.35084 Alpha virt. eigenvalues -- 2.36665 2.37135 2.38203 2.39353 2.39593 Alpha virt. eigenvalues -- 2.41680 2.43760 2.44586 2.45431 2.47211 Alpha virt. eigenvalues -- 2.47929 2.49396 2.50926 2.51208 2.52301 Alpha virt. eigenvalues -- 2.55111 2.56325 2.58110 2.61406 2.62876 Alpha virt. eigenvalues -- 2.63333 2.66791 2.68201 2.69121 2.70377 Alpha virt. eigenvalues -- 2.72327 2.72627 2.75299 2.77708 2.78614 Alpha virt. eigenvalues -- 2.79092 2.81949 2.84202 2.85965 2.88602 Alpha virt. eigenvalues -- 2.89720 2.90142 2.92523 2.93935 2.95026 Alpha virt. eigenvalues -- 3.00552 3.00889 3.02198 3.05806 3.07403 Alpha virt. eigenvalues -- 3.10653 3.11161 3.14863 3.16896 3.18704 Alpha virt. eigenvalues -- 3.20908 3.23166 3.24281 3.25322 3.25992 Alpha virt. eigenvalues -- 3.27335 3.29164 3.31124 3.31818 3.34049 Alpha virt. eigenvalues -- 3.35536 3.37324 3.39279 3.41425 3.43974 Alpha virt. eigenvalues -- 3.44712 3.45202 3.46665 3.47624 3.48640 Alpha virt. eigenvalues -- 3.49584 3.50174 3.51916 3.52690 3.53822 Alpha virt. eigenvalues -- 3.55027 3.57141 3.58259 3.59018 3.60315 Alpha virt. eigenvalues -- 3.61520 3.62946 3.64166 3.66197 3.66635 Alpha virt. eigenvalues -- 3.67208 3.69592 3.69950 3.70412 3.71574 Alpha virt. eigenvalues -- 3.73490 3.75491 3.77067 3.77402 3.78284 Alpha virt. eigenvalues -- 3.79962 3.80801 3.82718 3.83825 3.86153 Alpha virt. eigenvalues -- 3.88146 3.90212 3.90994 3.91614 3.94098 Alpha virt. eigenvalues -- 3.94542 3.95322 3.97244 3.99208 4.00490 Alpha virt. eigenvalues -- 4.00942 4.01900 4.03234 4.05145 4.05873 Alpha virt. eigenvalues -- 4.06614 4.06935 4.08301 4.08891 4.11709 Alpha virt. eigenvalues -- 4.12621 4.13107 4.14711 4.16631 4.17360 Alpha virt. eigenvalues -- 4.19392 4.20530 4.23458 4.24704 4.25614 Alpha virt. eigenvalues -- 4.27097 4.28489 4.29311 4.31011 4.32549 Alpha virt. eigenvalues -- 4.32819 4.34945 4.35715 4.37958 4.39508 Alpha virt. eigenvalues -- 4.41741 4.42550 4.44769 4.46222 4.47663 Alpha virt. eigenvalues -- 4.51215 4.51445 4.53332 4.55582 4.56007 Alpha virt. eigenvalues -- 4.57076 4.58362 4.59562 4.60856 4.61885 Alpha virt. eigenvalues -- 4.63621 4.64552 4.65190 4.66800 4.68760 Alpha virt. eigenvalues -- 4.70401 4.71678 4.73638 4.74408 4.77082 Alpha virt. eigenvalues -- 4.78537 4.79764 4.81602 4.82536 4.88401 Alpha virt. eigenvalues -- 4.89057 4.91427 4.92866 4.93667 4.95440 Alpha virt. eigenvalues -- 4.96637 4.97172 4.99061 5.01798 5.02296 Alpha virt. eigenvalues -- 5.05022 5.08515 5.09256 5.10127 5.12289 Alpha virt. eigenvalues -- 5.14108 5.14289 5.16191 5.16518 5.16701 Alpha virt. eigenvalues -- 5.17070 5.18903 5.20281 5.23322 5.23977 Alpha virt. eigenvalues -- 5.25861 5.26790 5.28585 5.30953 5.32959 Alpha virt. eigenvalues -- 5.34333 5.38526 5.39814 5.42703 5.45563 Alpha virt. eigenvalues -- 5.49197 5.51163 5.53349 5.54707 5.56312 Alpha virt. eigenvalues -- 5.59452 5.60797 5.63390 5.66271 5.73185 Alpha virt. eigenvalues -- 5.74037 5.76047 5.78750 5.83886 5.85249 Alpha virt. eigenvalues -- 5.88401 5.91018 5.91889 5.93697 5.96260 Alpha virt. eigenvalues -- 5.98311 5.99114 6.02737 6.07033 6.09923 Alpha virt. eigenvalues -- 6.15981 6.19189 6.22097 6.24319 6.25817 Alpha virt. eigenvalues -- 6.29808 6.30764 6.35249 6.39509 6.42870 Alpha virt. eigenvalues -- 6.43132 6.45474 6.46961 6.50164 6.55177 Alpha virt. eigenvalues -- 6.57194 6.57370 6.58487 6.61877 6.62825 Alpha virt. eigenvalues -- 6.67053 6.69070 6.69989 6.70748 6.75745 Alpha virt. eigenvalues -- 6.77575 6.78675 6.81332 6.83035 6.88314 Alpha virt. eigenvalues -- 6.89127 6.93716 6.94793 6.96311 6.99049 Alpha virt. eigenvalues -- 7.02886 7.06940 7.09854 7.14184 7.15560 Alpha virt. eigenvalues -- 7.17163 7.22776 7.25091 7.27514 7.32802 Alpha virt. eigenvalues -- 7.36411 7.44111 7.47308 7.51648 7.69034 Alpha virt. eigenvalues -- 7.77731 7.86424 7.92436 8.10673 8.28256 Alpha virt. eigenvalues -- 8.31274 13.16992 14.68351 15.03597 15.50594 Alpha virt. eigenvalues -- 17.19654 17.30781 17.81613 18.26792 18.79089 Beta occ. eigenvalues -- -19.35914 -19.32023 -19.31771 -19.30474 -10.36246 Beta occ. eigenvalues -- -10.35558 -10.30985 -10.28732 -10.28523 -1.25981 Beta occ. eigenvalues -- -1.22563 -1.02895 -0.96127 -0.87417 -0.84398 Beta occ. eigenvalues -- -0.80157 -0.71781 -0.67580 -0.63498 -0.60065 Beta occ. eigenvalues -- -0.58301 -0.56491 -0.55752 -0.53955 -0.51996 Beta occ. eigenvalues -- -0.50225 -0.48930 -0.47636 -0.47189 -0.46698 Beta occ. eigenvalues -- -0.45548 -0.43487 -0.41684 -0.41077 -0.35589 Beta occ. eigenvalues -- -0.34730 Beta virt. eigenvalues -- -0.03179 0.02716 0.03341 0.03761 0.04391 Beta virt. eigenvalues -- 0.05177 0.05610 0.05762 0.06186 0.07435 Beta virt. eigenvalues -- 0.07870 0.08002 0.08452 0.10400 0.10952 Beta virt. eigenvalues -- 0.11205 0.11484 0.12118 0.12243 0.12722 Beta virt. eigenvalues -- 0.13358 0.13407 0.13927 0.14051 0.14778 Beta virt. eigenvalues -- 0.15110 0.15562 0.15848 0.16333 0.16939 Beta virt. eigenvalues -- 0.18255 0.18453 0.18662 0.19510 0.19910 Beta virt. eigenvalues -- 0.20229 0.20799 0.21172 0.21662 0.22172 Beta virt. eigenvalues -- 0.22558 0.23498 0.23974 0.24251 0.24956 Beta virt. eigenvalues -- 0.25805 0.26128 0.26173 0.26858 0.27114 Beta virt. eigenvalues -- 0.27593 0.28022 0.28528 0.29121 0.29520 Beta virt. eigenvalues -- 0.30635 0.31658 0.32006 0.32604 0.32843 Beta virt. eigenvalues -- 0.33369 0.34003 0.34140 0.34638 0.35261 Beta virt. eigenvalues -- 0.35606 0.35939 0.36745 0.36901 0.37089 Beta virt. eigenvalues -- 0.37802 0.38564 0.38824 0.39004 0.39388 Beta virt. eigenvalues -- 0.40101 0.40475 0.40519 0.41026 0.41803 Beta virt. eigenvalues -- 0.42095 0.42913 0.43481 0.43833 0.44012 Beta virt. eigenvalues -- 0.44553 0.44914 0.45197 0.45742 0.46251 Beta virt. eigenvalues -- 0.46781 0.47585 0.48685 0.48774 0.49421 Beta virt. eigenvalues -- 0.50207 0.50583 0.50957 0.51668 0.52050 Beta virt. eigenvalues -- 0.52298 0.53061 0.53817 0.54039 0.54509 Beta virt. eigenvalues -- 0.55318 0.55733 0.56459 0.56836 0.57260 Beta virt. eigenvalues -- 0.58515 0.58691 0.59807 0.60164 0.61023 Beta virt. eigenvalues -- 0.61852 0.61914 0.62374 0.62791 0.63886 Beta virt. eigenvalues -- 0.65148 0.65353 0.66504 0.67137 0.68044 Beta virt. eigenvalues -- 0.69322 0.70662 0.71005 0.71875 0.72366 Beta virt. eigenvalues -- 0.72771 0.73043 0.73841 0.74404 0.74638 Beta virt. eigenvalues -- 0.75927 0.76771 0.77964 0.78362 0.78957 Beta virt. eigenvalues -- 0.79258 0.79774 0.80648 0.81455 0.82314 Beta virt. eigenvalues -- 0.82737 0.82939 0.84007 0.84960 0.85539 Beta virt. eigenvalues -- 0.86235 0.86819 0.87383 0.87680 0.88170 Beta virt. eigenvalues -- 0.89083 0.89425 0.89575 0.89852 0.90905 Beta virt. eigenvalues -- 0.91430 0.91646 0.92649 0.93261 0.93559 Beta virt. eigenvalues -- 0.94375 0.95474 0.96120 0.96561 0.96851 Beta virt. eigenvalues -- 0.97315 0.97933 0.99102 0.99821 0.99936 Beta virt. eigenvalues -- 1.00668 1.01809 1.02346 1.03042 1.03188 Beta virt. eigenvalues -- 1.03667 1.04187 1.04594 1.05215 1.06456 Beta virt. eigenvalues -- 1.07568 1.07963 1.08000 1.08508 1.09733 Beta virt. eigenvalues -- 1.10751 1.11263 1.12112 1.12813 1.13223 Beta virt. eigenvalues -- 1.13957 1.14552 1.14882 1.16171 1.17114 Beta virt. eigenvalues -- 1.17851 1.18638 1.19160 1.19417 1.20133 Beta virt. eigenvalues -- 1.21684 1.21949 1.22257 1.23306 1.24319 Beta virt. eigenvalues -- 1.25562 1.26052 1.26836 1.28148 1.28559 Beta virt. eigenvalues -- 1.28918 1.31030 1.31561 1.32579 1.32911 Beta virt. eigenvalues -- 1.34026 1.34767 1.35296 1.36413 1.37340 Beta virt. eigenvalues -- 1.37842 1.38495 1.39275 1.39700 1.40786 Beta virt. eigenvalues -- 1.41074 1.42001 1.42346 1.43966 1.44437 Beta virt. eigenvalues -- 1.45557 1.46413 1.47522 1.48372 1.49542 Beta virt. eigenvalues -- 1.49776 1.50951 1.51628 1.52045 1.52645 Beta virt. eigenvalues -- 1.53254 1.53786 1.53938 1.54652 1.55656 Beta virt. eigenvalues -- 1.56597 1.57348 1.58337 1.58762 1.58947 Beta virt. eigenvalues -- 1.59905 1.61464 1.61857 1.63052 1.63458 Beta virt. eigenvalues -- 1.63769 1.64409 1.65852 1.66528 1.66833 Beta virt. eigenvalues -- 1.68566 1.69592 1.69873 1.70454 1.71301 Beta virt. eigenvalues -- 1.72394 1.72921 1.73453 1.74550 1.76120 Beta virt. eigenvalues -- 1.76244 1.76360 1.77791 1.78378 1.79000 Beta virt. eigenvalues -- 1.79961 1.80616 1.82511 1.83484 1.83600 Beta virt. eigenvalues -- 1.84701 1.85866 1.86341 1.87074 1.87831 Beta virt. eigenvalues -- 1.88695 1.90321 1.91200 1.91792 1.93345 Beta virt. eigenvalues -- 1.93767 1.94528 1.95562 1.97710 1.98411 Beta virt. eigenvalues -- 1.99023 2.01758 2.02927 2.03860 2.04493 Beta virt. eigenvalues -- 2.05562 2.05754 2.06289 2.07726 2.08873 Beta virt. eigenvalues -- 2.10163 2.10547 2.12017 2.12193 2.12996 Beta virt. eigenvalues -- 2.14094 2.15304 2.15873 2.16889 2.17478 Beta virt. eigenvalues -- 2.18426 2.18730 2.20628 2.22888 2.23627 Beta virt. eigenvalues -- 2.23765 2.24029 2.25571 2.26515 2.28414 Beta virt. eigenvalues -- 2.28967 2.30365 2.30848 2.33696 2.34213 Beta virt. eigenvalues -- 2.35319 2.36759 2.37343 2.38401 2.39588 Beta virt. eigenvalues -- 2.39662 2.41883 2.44051 2.44928 2.45629 Beta virt. eigenvalues -- 2.47715 2.48053 2.49473 2.51251 2.51459 Beta virt. eigenvalues -- 2.52559 2.55287 2.56623 2.58168 2.61695 Beta virt. eigenvalues -- 2.63066 2.63548 2.67078 2.68354 2.69299 Beta virt. eigenvalues -- 2.70718 2.72432 2.72819 2.75598 2.77890 Beta virt. eigenvalues -- 2.78802 2.79213 2.82119 2.84639 2.86040 Beta virt. eigenvalues -- 2.88909 2.89869 2.90503 2.92661 2.94084 Beta virt. eigenvalues -- 2.95236 3.00669 3.01201 3.02308 3.06003 Beta virt. eigenvalues -- 3.07622 3.10867 3.11340 3.15068 3.17065 Beta virt. eigenvalues -- 3.18946 3.21654 3.23433 3.24359 3.25453 Beta virt. eigenvalues -- 3.26312 3.27609 3.29290 3.31352 3.32144 Beta virt. eigenvalues -- 3.34169 3.36000 3.37499 3.39401 3.41513 Beta virt. eigenvalues -- 3.44017 3.44884 3.45325 3.46709 3.47783 Beta virt. eigenvalues -- 3.48678 3.49632 3.50268 3.51954 3.52776 Beta virt. eigenvalues -- 3.53870 3.55087 3.57166 3.58343 3.59060 Beta virt. eigenvalues -- 3.60377 3.61570 3.62998 3.64220 3.66295 Beta virt. eigenvalues -- 3.66701 3.67244 3.69633 3.70005 3.70441 Beta virt. eigenvalues -- 3.71689 3.73503 3.75554 3.77105 3.77460 Beta virt. eigenvalues -- 3.78366 3.80058 3.80857 3.82762 3.83876 Beta virt. eigenvalues -- 3.86209 3.88206 3.90331 3.91047 3.91672 Beta virt. eigenvalues -- 3.94170 3.94630 3.95342 3.97325 3.99274 Beta virt. eigenvalues -- 4.00668 4.01016 4.01948 4.03329 4.05283 Beta virt. eigenvalues -- 4.06009 4.06678 4.06957 4.08463 4.08990 Beta virt. eigenvalues -- 4.11784 4.12674 4.13177 4.14784 4.16769 Beta virt. eigenvalues -- 4.17414 4.19436 4.20663 4.23787 4.24756 Beta virt. eigenvalues -- 4.25739 4.27105 4.28630 4.29648 4.31334 Beta virt. eigenvalues -- 4.32745 4.33172 4.35718 4.35902 4.38037 Beta virt. eigenvalues -- 4.40388 4.42351 4.42588 4.44870 4.46413 Beta virt. eigenvalues -- 4.47717 4.51385 4.51524 4.53374 4.55650 Beta virt. eigenvalues -- 4.56443 4.57647 4.58889 4.59924 4.60916 Beta virt. eigenvalues -- 4.62288 4.63743 4.64771 4.65448 4.67023 Beta virt. eigenvalues -- 4.69058 4.70693 4.71736 4.74140 4.74530 Beta virt. eigenvalues -- 4.77256 4.78730 4.80052 4.81794 4.82700 Beta virt. eigenvalues -- 4.88615 4.89327 4.91531 4.92924 4.93792 Beta virt. eigenvalues -- 4.95531 4.96684 4.97265 4.99141 5.01859 Beta virt. eigenvalues -- 5.02498 5.05040 5.08586 5.09318 5.10213 Beta virt. eigenvalues -- 5.12326 5.14136 5.14468 5.16224 5.16548 Beta virt. eigenvalues -- 5.16728 5.17104 5.18958 5.20327 5.23368 Beta virt. eigenvalues -- 5.24016 5.25890 5.26823 5.28644 5.31095 Beta virt. eigenvalues -- 5.33004 5.34356 5.38577 5.39886 5.42727 Beta virt. eigenvalues -- 5.45616 5.49204 5.51212 5.53427 5.54755 Beta virt. eigenvalues -- 5.56367 5.59603 5.60967 5.63404 5.66485 Beta virt. eigenvalues -- 5.73229 5.74571 5.76402 5.78875 5.84053 Beta virt. eigenvalues -- 5.85327 5.88474 5.91335 5.92017 5.93990 Beta virt. eigenvalues -- 5.96696 5.98866 6.00053 6.03042 6.08620 Beta virt. eigenvalues -- 6.09978 6.16073 6.22667 6.23925 6.26464 Beta virt. eigenvalues -- 6.28574 6.30517 6.30905 6.35760 6.39916 Beta virt. eigenvalues -- 6.43122 6.44359 6.46734 6.47085 6.52226 Beta virt. eigenvalues -- 6.55574 6.57373 6.58107 6.59718 6.62823 Beta virt. eigenvalues -- 6.64499 6.67266 6.69622 6.70592 6.72268 Beta virt. eigenvalues -- 6.77280 6.81276 6.81651 6.82572 6.83944 Beta virt. eigenvalues -- 6.88590 6.90485 6.93757 6.96275 6.97708 Beta virt. eigenvalues -- 7.01023 7.04526 7.07518 7.10157 7.16740 Beta virt. eigenvalues -- 7.17414 7.18238 7.23779 7.25467 7.29781 Beta virt. eigenvalues -- 7.32963 7.38024 7.46124 7.48426 7.51715 Beta virt. eigenvalues -- 7.69046 7.78705 7.86445 7.93657 8.10679 Beta virt. eigenvalues -- 8.29233 8.31297 13.19912 14.69205 15.04195 Beta virt. eigenvalues -- 15.50603 17.19658 17.30774 17.81630 18.26795 Beta virt. eigenvalues -- 18.79095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360053 0.433678 -0.005807 0.007696 -0.012451 -0.011740 2 C 0.433678 6.493855 0.396304 0.472442 -0.296646 -0.183952 3 H -0.005807 0.396304 0.391558 0.001490 -0.008566 -0.016303 4 H 0.007696 0.472442 0.001490 0.366592 -0.051342 -0.017582 5 C -0.012451 -0.296646 -0.008566 -0.051342 5.643504 0.312553 6 H -0.011740 -0.183952 -0.016303 -0.017582 0.312553 0.591783 7 C -0.008058 -0.003021 -0.012451 -0.011863 -0.170077 -0.009423 8 H -0.002641 -0.060421 -0.012303 -0.004400 -0.051147 0.017220 9 H -0.009497 -0.018637 -0.005917 -0.000695 -0.114220 0.014134 10 C 0.001411 -0.028054 0.003629 0.000064 0.126485 0.002718 11 H 0.000414 0.008522 0.000962 0.000661 0.044219 -0.001220 12 C 0.000159 -0.005152 -0.001912 -0.000174 -0.053561 -0.007091 13 H 0.000105 0.001995 -0.000147 0.000202 0.004435 -0.011717 14 H 0.000108 0.003077 -0.000006 0.000330 0.007956 -0.003390 15 H 0.000055 -0.000672 -0.000168 -0.000069 -0.011691 0.002273 16 O -0.006289 -0.003657 0.008090 0.000230 -0.096666 0.009983 17 O -0.001988 -0.039887 0.002610 -0.021258 -0.035033 -0.001906 18 H -0.001279 0.008472 0.000416 0.004160 -0.015517 0.008668 19 O -0.001465 -0.000668 0.000087 0.000323 -0.006603 -0.017399 20 O 0.000495 -0.001436 -0.000105 -0.000167 -0.013872 0.006264 7 8 9 10 11 12 1 H -0.008058 -0.002641 -0.009497 0.001411 0.000414 0.000159 2 C -0.003021 -0.060421 -0.018637 -0.028054 0.008522 -0.005152 3 H -0.012451 -0.012303 -0.005917 0.003629 0.000962 -0.001912 4 H -0.011863 -0.004400 -0.000695 0.000064 0.000661 -0.000174 5 C -0.170077 -0.051147 -0.114220 0.126485 0.044219 -0.053561 6 H -0.009423 0.017220 0.014134 0.002718 -0.001220 -0.007091 7 C 6.025767 0.359302 0.482980 -0.082367 -0.181970 0.078863 8 H 0.359302 0.471315 0.044839 -0.098814 -0.052582 0.053707 9 H 0.482980 0.044839 0.548050 -0.169665 -0.087532 0.038902 10 C -0.082367 -0.098814 -0.169665 5.891605 0.516885 -0.304176 11 H -0.181970 -0.052582 -0.087532 0.516885 0.748235 -0.245644 12 C 0.078863 0.053707 0.038902 -0.304176 -0.245644 6.198181 13 H -0.030652 0.002927 0.004567 -0.056465 -0.003670 0.348048 14 H -0.015122 -0.006290 0.001069 0.031765 0.011659 0.353396 15 H 0.014081 0.004744 0.003255 -0.063441 -0.054313 0.507705 16 O 0.055742 -0.001849 0.004329 0.031354 0.000319 -0.029294 17 O -0.012000 -0.008582 -0.000572 -0.006098 0.000526 0.003478 18 H 0.000385 0.000168 0.000072 0.001154 -0.000005 0.000442 19 O 0.002500 0.005079 0.017142 -0.050108 -0.077587 0.112302 20 O -0.002994 -0.002583 -0.012599 -0.131285 0.080982 0.012020 13 14 15 16 17 18 1 H 0.000105 0.000108 0.000055 -0.006289 -0.001988 -0.001279 2 C 0.001995 0.003077 -0.000672 -0.003657 -0.039887 0.008472 3 H -0.000147 -0.000006 -0.000168 0.008090 0.002610 0.000416 4 H 0.000202 0.000330 -0.000069 0.000230 -0.021258 0.004160 5 C 0.004435 0.007956 -0.011691 -0.096666 -0.035033 -0.015517 6 H -0.011717 -0.003390 0.002273 0.009983 -0.001906 0.008668 7 C -0.030652 -0.015122 0.014081 0.055742 -0.012000 0.000385 8 H 0.002927 -0.006290 0.004744 -0.001849 -0.008582 0.000168 9 H 0.004567 0.001069 0.003255 0.004329 -0.000572 0.000072 10 C -0.056465 0.031765 -0.063441 0.031354 -0.006098 0.001154 11 H -0.003670 0.011659 -0.054313 0.000319 0.000526 -0.000005 12 C 0.348048 0.353396 0.507705 -0.029294 0.003478 0.000442 13 H 0.448873 -0.003866 -0.030047 -0.030726 0.018569 -0.000992 14 H -0.003866 0.356307 -0.008990 -0.005869 0.001610 -0.000027 15 H -0.030047 -0.008990 0.426775 0.001706 -0.000420 0.000043 16 O -0.030726 -0.005869 0.001706 8.703359 -0.179449 0.043337 17 O 0.018569 0.001610 -0.000420 -0.179449 8.435759 0.171572 18 H -0.000992 -0.000027 0.000043 0.043337 0.171572 0.591572 19 O 0.030937 -0.003168 -0.000219 -0.001384 -0.000733 0.000015 20 O 0.001248 -0.000634 -0.011894 0.000655 0.000096 0.000006 19 20 1 H -0.001465 0.000495 2 C -0.000668 -0.001436 3 H 0.000087 -0.000105 4 H 0.000323 -0.000167 5 C -0.006603 -0.013872 6 H -0.017399 0.006264 7 C 0.002500 -0.002994 8 H 0.005079 -0.002583 9 H 0.017142 -0.012599 10 C -0.050108 -0.131285 11 H -0.077587 0.080982 12 C 0.112302 0.012020 13 H 0.030937 0.001248 14 H -0.003168 -0.000634 15 H -0.000219 -0.011894 16 O -0.001384 0.000655 17 O -0.000733 0.000096 18 H 0.000015 0.000006 19 O 8.444841 -0.252392 20 O -0.252392 8.735769 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002123 0.000281 0.000035 0.000461 0.000693 -0.000614 2 C 0.000281 -0.009847 -0.001634 -0.000543 0.000000 0.001708 3 H 0.000035 -0.001634 0.000076 -0.000094 0.001120 0.000045 4 H 0.000461 -0.000543 -0.000094 -0.000055 -0.000845 -0.000584 5 C 0.000693 0.000000 0.001120 -0.000845 -0.011680 -0.009251 6 H -0.000614 0.001708 0.000045 -0.000584 -0.009251 0.005480 7 C -0.001827 0.006707 0.000096 0.001184 -0.007175 0.002228 8 H -0.000651 0.001749 0.000154 0.000272 0.007108 0.000281 9 H -0.002621 -0.002006 -0.000974 -0.000138 0.002387 0.003559 10 C 0.001662 0.002362 0.000781 0.000065 -0.001087 -0.002522 11 H 0.000229 -0.000719 -0.000070 -0.000023 -0.000829 -0.001093 12 C 0.000007 0.001554 0.000300 0.000139 0.012926 0.000553 13 H -0.000017 -0.000211 0.000049 0.000067 0.007387 -0.000276 14 H -0.000041 -0.000265 -0.000083 -0.000025 -0.003525 0.000178 15 H 0.000038 0.000284 0.000053 0.000010 0.001152 0.000067 16 O 0.000184 0.001952 0.000310 0.000174 0.000375 -0.000670 17 O 0.000037 -0.000381 -0.000075 -0.000010 -0.000341 0.000031 18 H 0.000015 -0.000068 -0.000006 -0.000010 -0.000074 -0.000098 19 O -0.000254 -0.001544 -0.000222 -0.000055 0.004779 0.000551 20 O 0.000016 0.000184 0.000010 -0.000004 -0.001093 0.000284 7 8 9 10 11 12 1 H -0.001827 -0.000651 -0.002621 0.001662 0.000229 0.000007 2 C 0.006707 0.001749 -0.002006 0.002362 -0.000719 0.001554 3 H 0.000096 0.000154 -0.000974 0.000781 -0.000070 0.000300 4 H 0.001184 0.000272 -0.000138 0.000065 -0.000023 0.000139 5 C -0.007175 0.007108 0.002387 -0.001087 -0.000829 0.012926 6 H 0.002228 0.000281 0.003559 -0.002522 -0.001093 0.000553 7 C 0.064135 0.006132 0.019715 -0.047338 -0.055196 0.000685 8 H 0.006132 0.001774 0.008032 -0.015126 -0.005392 -0.006741 9 H 0.019715 0.008032 0.027441 -0.044411 -0.016623 -0.003757 10 C -0.047338 -0.015126 -0.044411 0.030425 0.030863 0.029697 11 H -0.055196 -0.005392 -0.016623 0.030863 0.073012 0.006870 12 C 0.000685 -0.006741 -0.003757 0.029697 0.006870 -0.017882 13 H -0.007687 -0.001723 -0.002142 0.002148 0.007352 -0.005864 14 H 0.006070 0.002234 0.001790 -0.007353 -0.009126 0.008325 15 H 0.002041 -0.000444 0.000072 0.007019 -0.002154 -0.006200 16 O -0.002115 -0.000629 -0.000383 0.000141 -0.000016 0.000239 17 O 0.000340 0.000023 -0.000041 0.000089 0.000061 -0.000032 18 H 0.000074 0.000049 -0.000023 -0.000014 0.000009 0.000035 19 O 0.020814 0.003204 0.016969 -0.009191 -0.028686 -0.015067 20 O -0.006870 -0.000600 -0.002883 0.000223 0.012103 0.001579 13 14 15 16 17 18 1 H -0.000017 -0.000041 0.000038 0.000184 0.000037 0.000015 2 C -0.000211 -0.000265 0.000284 0.001952 -0.000381 -0.000068 3 H 0.000049 -0.000083 0.000053 0.000310 -0.000075 -0.000006 4 H 0.000067 -0.000025 0.000010 0.000174 -0.000010 -0.000010 5 C 0.007387 -0.003525 0.001152 0.000375 -0.000341 -0.000074 6 H -0.000276 0.000178 0.000067 -0.000670 0.000031 -0.000098 7 C -0.007687 0.006070 0.002041 -0.002115 0.000340 0.000074 8 H -0.001723 0.002234 -0.000444 -0.000629 0.000023 0.000049 9 H -0.002142 0.001790 0.000072 -0.000383 -0.000041 -0.000023 10 C 0.002148 -0.007353 0.007019 0.000141 0.000089 -0.000014 11 H 0.007352 -0.009126 -0.002154 -0.000016 0.000061 0.000009 12 C -0.005864 0.008325 -0.006200 0.000239 -0.000032 0.000035 13 H 0.008822 -0.002745 -0.004766 0.000134 0.000002 0.000062 14 H -0.002745 -0.001675 0.005303 0.000101 -0.000009 -0.000022 15 H -0.004766 0.005303 -0.003836 -0.000057 -0.000022 0.000002 16 O 0.000134 0.000101 -0.000057 -0.000295 0.000288 0.000109 17 O 0.000002 -0.000009 -0.000022 0.000288 0.000028 -0.000042 18 H 0.000062 -0.000022 0.000002 0.000109 -0.000042 0.000006 19 O 0.007193 -0.000464 -0.008091 0.000332 -0.000001 0.000013 20 O -0.006136 0.001530 0.006494 -0.000040 -0.000001 -0.000005 19 20 1 H -0.000254 0.000016 2 C -0.001544 0.000184 3 H -0.000222 0.000010 4 H -0.000055 -0.000004 5 C 0.004779 -0.001093 6 H 0.000551 0.000284 7 C 0.020814 -0.006870 8 H 0.003204 -0.000600 9 H 0.016969 -0.002883 10 C -0.009191 0.000223 11 H -0.028686 0.012103 12 C -0.015067 0.001579 13 H 0.007193 -0.006136 14 H -0.000464 0.001530 15 H -0.008091 0.006494 16 O 0.000332 -0.000040 17 O -0.000001 -0.000001 18 H 0.000013 -0.000005 19 O 0.449769 -0.156912 20 O -0.156912 0.866967 Mulliken charges and spin densities: 1 2 1 H 0.257042 -0.000244 2 C -1.176141 -0.000436 3 H 0.258539 -0.000129 4 H 0.253362 -0.000013 5 C 0.798242 0.002026 6 H 0.316129 -0.000143 7 C -0.479624 0.002016 8 H 0.342312 -0.000294 9 H 0.259995 0.003964 10 C 0.383402 -0.021563 11 H 0.291140 0.010571 12 C -1.060200 0.007365 13 H 0.306378 0.001646 14 H 0.280085 0.000198 15 H 0.221289 -0.003034 16 O -0.503922 0.000133 17 O -0.326294 -0.000056 18 H 0.187339 0.000010 19 O -0.201498 0.283136 20 O -0.407573 0.714847 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.407198 -0.000822 5 C 1.114371 0.001884 7 C 0.122683 0.005686 10 C 0.674541 -0.010992 12 C -0.252449 0.006174 16 O -0.503922 0.000133 17 O -0.138955 -0.000046 19 O -0.201498 0.283136 20 O -0.407573 0.714847 Electronic spatial extent (au): = 1535.1136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7931 Y= -0.4581 Z= 2.2823 Tot= 3.6359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0900 YY= -53.9374 ZZ= -55.3098 XY= -2.1432 XZ= -3.6457 YZ= -0.3018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9776 YY= 1.1750 ZZ= -0.1975 XY= -2.1432 XZ= -3.6457 YZ= -0.3018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.8982 YYY= 1.9557 ZZZ= -1.3353 XYY= 0.0461 XXY= 15.8408 XXZ= 9.8025 XZZ= -1.4176 YZZ= 0.8582 YYZ= -0.2323 XYZ= 3.7665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1181.8017 YYYY= -436.5845 ZZZZ= -200.1252 XXXY= 62.9220 XXXZ= -28.6550 YYYX= 26.2402 YYYZ= 3.1443 ZZZX= 4.3216 ZZZY= 0.4020 XXYY= -265.9881 XXZZ= -254.6525 YYZZ= -108.0497 XXYZ= -6.7072 YYXZ= 2.1857 ZZXY= 2.2535 N-N= 4.919156422767D+02 E-N=-2.150694431192D+03 KE= 4.946880274607D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01257 -0.00448 -0.00419 2 C(13) 0.00018 0.20167 0.07196 0.06727 3 H(1) 0.00001 0.03117 0.01112 0.01040 4 H(1) 0.00000 -0.01634 -0.00583 -0.00545 5 C(13) -0.00009 -0.10023 -0.03576 -0.03343 6 H(1) 0.00012 0.52635 0.18782 0.17557 7 C(13) 0.00076 0.85492 0.30506 0.28517 8 H(1) -0.00016 -0.72210 -0.25766 -0.24087 9 H(1) -0.00007 -0.32444 -0.11577 -0.10822 10 C(13) -0.00959 -10.77675 -3.84541 -3.59474 11 H(1) 0.00260 11.60161 4.13974 3.86988 12 C(13) 0.00462 5.19164 1.85250 1.73174 13 H(1) -0.00019 -0.84874 -0.30285 -0.28311 14 H(1) -0.00017 -0.74976 -0.26753 -0.25009 15 H(1) -0.00022 -0.96410 -0.34402 -0.32159 16 O(17) 0.00030 -0.18458 -0.06586 -0.06157 17 O(17) 0.00000 -0.00249 -0.00089 -0.00083 18 H(1) 0.00000 -0.00001 0.00000 0.00000 19 O(17) 0.03993 -24.20302 -8.63624 -8.07326 20 O(17) 0.03843 -23.29697 -8.31294 -7.77103 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001858 -0.000471 -0.001387 2 Atom 0.002272 -0.000960 -0.001313 3 Atom 0.001332 -0.000701 -0.000631 4 Atom 0.001555 -0.000733 -0.000822 5 Atom 0.005227 -0.002907 -0.002320 6 Atom 0.008170 -0.004217 -0.003953 7 Atom 0.006500 -0.005735 -0.000766 8 Atom 0.001334 -0.002381 0.001046 9 Atom 0.002613 -0.002337 -0.000277 10 Atom -0.000124 -0.003015 0.003139 11 Atom -0.006681 -0.009150 0.015831 12 Atom -0.009586 0.021485 -0.011899 13 Atom 0.000840 0.003424 -0.004264 14 Atom -0.001349 0.000907 0.000443 15 Atom -0.004363 0.009299 -0.004937 16 Atom 0.002539 -0.001349 -0.001190 17 Atom 0.001730 -0.000767 -0.000963 18 Atom 0.001043 -0.000458 -0.000585 19 Atom -0.729465 0.815422 -0.085957 20 Atom -1.327531 1.582686 -0.255155 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001669 0.000176 -0.000099 2 Atom -0.001053 0.000453 -0.000139 3 Atom -0.000606 0.000731 -0.000210 4 Atom -0.000443 -0.000037 -0.000001 5 Atom -0.000220 0.001892 -0.000260 6 Atom 0.000164 -0.001664 -0.000158 7 Atom 0.000564 0.007501 -0.000096 8 Atom 0.000228 0.003471 0.000084 9 Atom -0.004161 0.005900 -0.003416 10 Atom 0.002778 0.011370 0.007280 11 Atom 0.000223 0.007242 0.005076 12 Atom -0.000241 0.003723 0.005492 13 Atom 0.006921 0.000205 0.000453 14 Atom 0.002431 0.002922 0.003547 15 Atom 0.003808 0.002593 0.007525 16 Atom 0.001187 0.001250 0.000122 17 Atom 0.000686 -0.000159 0.000147 18 Atom 0.000459 0.000089 0.000026 19 Atom 0.452032 -0.260966 -1.037004 20 Atom 0.806794 -0.518244 -1.960642 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.746 -0.266 -0.249 0.0089 0.1219 0.9925 1 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.4645 0.8784 -0.1120 Bcc 0.0027 1.461 0.521 0.487 0.8855 -0.4620 0.0488 Baa -0.0014 -0.184 -0.066 -0.061 -0.1011 0.0767 0.9919 2 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 0.2897 0.9561 -0.0445 Bcc 0.0026 0.354 0.126 0.118 0.9518 -0.2828 0.1189 Baa -0.0009 -0.469 -0.167 -0.156 -0.0991 0.5980 0.7953 3 H(1) Bbb -0.0009 -0.460 -0.164 -0.154 0.3844 0.7602 -0.5237 Bcc 0.0017 0.930 0.332 0.310 0.9178 -0.2538 0.3052 Baa -0.0008 -0.442 -0.158 -0.147 0.1164 0.5585 0.8213 4 H(1) Bbb -0.0008 -0.432 -0.154 -0.144 0.1427 0.8089 -0.5703 Bcc 0.0016 0.874 0.312 0.292 0.9829 -0.1836 -0.0145 Baa -0.0031 -0.410 -0.146 -0.137 -0.1071 0.8187 0.5641 5 C(13) Bbb -0.0026 -0.352 -0.126 -0.118 -0.2071 -0.5733 0.7927 Bcc 0.0057 0.763 0.272 0.254 0.9724 -0.0319 0.2309 Baa -0.0043 -2.313 -0.825 -0.772 0.0760 0.7594 0.6461 6 H(1) Bbb -0.0041 -2.167 -0.773 -0.723 0.1109 -0.6504 0.7514 Bcc 0.0084 4.480 1.599 1.494 0.9909 0.0146 -0.1337 Baa -0.0060 -0.807 -0.288 -0.269 -0.3214 0.8194 0.4746 7 C(13) Bbb -0.0052 -0.698 -0.249 -0.233 -0.4227 -0.5727 0.7024 Bcc 0.0112 1.505 0.537 0.502 0.8474 0.0252 0.5304 Baa -0.0024 -1.305 -0.466 -0.435 -0.3754 0.8572 0.3525 8 H(1) Bbb -0.0022 -1.188 -0.424 -0.396 -0.5817 -0.5140 0.6304 Bcc 0.0047 2.492 0.889 0.831 0.7215 0.0316 0.6916 Baa -0.0050 -2.648 -0.945 -0.883 -0.4030 0.4196 0.8133 9 H(1) Bbb -0.0047 -2.505 -0.894 -0.836 0.5704 0.8101 -0.1353 Bcc 0.0097 5.153 1.839 1.719 0.7157 -0.4094 0.5658 Baa -0.0112 -1.500 -0.535 -0.500 -0.6035 -0.4064 0.6860 10 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 -0.5466 0.8373 0.0152 Bcc 0.0159 2.130 0.760 0.710 0.5805 0.3658 0.7275 Baa -0.0108 -5.740 -2.048 -1.915 0.4624 0.8393 -0.2861 11 H(1) Bbb -0.0081 -4.307 -1.537 -1.437 0.8445 -0.5152 -0.1464 Bcc 0.0188 10.047 3.585 3.351 0.2703 0.1739 0.9469 Baa -0.0152 -2.043 -0.729 -0.682 -0.5501 -0.1271 0.8254 12 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.8350 -0.0969 0.5416 Bcc 0.0224 3.002 1.071 1.001 0.0111 0.9871 0.1594 Baa -0.0049 -2.633 -0.940 -0.878 0.7498 -0.6315 0.1976 13 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 -0.1745 0.0994 0.9796 Bcc 0.0092 4.903 1.750 1.635 0.6383 0.7690 0.0356 Baa -0.0035 -1.882 -0.671 -0.628 0.7524 0.1073 -0.6499 14 H(1) Bbb -0.0026 -1.392 -0.497 -0.464 -0.4800 0.7650 -0.4294 Bcc 0.0061 3.274 1.168 1.092 0.4511 0.6350 0.6271 Baa -0.0084 -4.495 -1.604 -1.499 -0.2724 -0.3258 0.9053 15 H(1) Bbb -0.0053 -2.802 -1.000 -0.935 0.9308 -0.3275 0.1622 Bcc 0.0137 7.297 2.604 2.434 0.2436 0.8869 0.3925 Baa -0.0018 0.133 0.047 0.044 -0.3622 0.7441 0.5613 16 O(17) Bbb -0.0014 0.100 0.036 0.033 -0.0617 -0.6200 0.7822 Bcc 0.0032 -0.233 -0.083 -0.078 0.9300 0.2487 0.2705 Baa -0.0011 0.082 0.029 0.027 0.1970 -0.6537 0.7306 17 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.1529 0.7156 0.6815 Bcc 0.0019 -0.138 -0.049 -0.046 0.9684 0.2460 -0.0410 Baa -0.0006 -0.315 -0.112 -0.105 0.0627 -0.4007 0.9140 18 H(1) Bbb -0.0006 -0.313 -0.112 -0.104 -0.2684 0.8753 0.4022 Bcc 0.0012 0.628 0.224 0.210 0.9613 0.2705 0.0527 Baa -0.8549 61.859 22.073 20.634 0.9283 -0.3419 -0.1460 19 O(17) Bbb -0.7566 54.745 19.534 18.261 0.3016 0.4631 0.8334 Bcc 1.6115 -116.604 -41.607 -38.895 0.2173 0.8177 -0.5330 Baa -1.5386 111.332 39.726 37.136 0.9699 -0.1161 0.2142 20 O(17) Bbb -1.5010 108.612 38.755 36.229 -0.1157 0.5543 0.8242 Bcc 3.0396 -219.944 -78.482 -73.365 0.2145 0.8242 -0.5242 --------------------------------------------------------------------------------- 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 0.001253595 0.003713226 0.001313082 2 6 -0.000668923 0.000456370 0.000175673 3 1 -0.001721685 0.001031886 -0.003417066 4 1 -0.003168251 -0.000177736 0.002245170 5 6 0.001908108 0.004537351 0.002552981 6 1 0.000749607 -0.000636199 0.002923572 7 6 -0.000004709 0.000097767 -0.000834452 8 1 -0.000977887 -0.000691257 -0.003659536 9 1 0.000751655 0.003814461 -0.000582706 10 6 -0.001839660 -0.002001046 -0.005311264 11 1 0.002612322 0.000941233 -0.002084556 12 6 0.000218395 -0.001098964 0.000656408 13 1 -0.001864496 -0.001533830 0.002380788 14 1 -0.001136437 -0.002277804 -0.003117819 15 1 0.003348215 -0.001821584 0.000828814 16 8 0.006059116 -0.002209537 -0.014239796 17 8 -0.000147640 -0.004062259 0.018039156 18 1 -0.010378130 -0.001892233 -0.005277157 19 8 -0.015690574 0.006650723 0.003551925 20 8 0.020697377 -0.002840565 0.003856784 ------------------------------------------------------------------- Cartesian Forces: Max 0.020697377 RMS 0.005310194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021189635 RMS 0.003919160 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 --- 0.00274 0.00364 0.00416 0.00477 0.00503 Eigenvalues --- 0.00600 0.01139 0.03157 0.03668 0.04122 Eigenvalues --- 0.04729 0.04770 0.04930 0.05594 0.05608 Eigenvalues --- 0.05691 0.05839 0.07567 0.08145 0.08951 Eigenvalues --- 0.12645 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16421 0.17421 Eigenvalues --- 0.19398 0.19514 0.21995 0.25000 0.25000 Eigenvalues --- 0.28770 0.29388 0.29755 0.30188 0.33894 Eigenvalues --- 0.34002 0.34043 0.34062 0.34088 0.34180 Eigenvalues --- 0.34233 0.34279 0.34319 0.34331 0.34462 Eigenvalues --- 0.36978 0.39344 0.52585 0.61495 RFO step: Lambda=-3.78213338D-03 EMin= 2.74161154D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04026025 RMS(Int)= 0.00127056 Iteration 2 RMS(Cart)= 0.00119503 RMS(Int)= 0.00001554 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07182 -0.00409 0.00000 -0.01187 -0.01187 2.05995 R2 2.07327 -0.00391 0.00000 -0.01139 -0.01139 2.06189 R3 2.06795 -0.00384 0.00000 -0.01107 -0.01107 2.05688 R4 2.88456 -0.00661 0.00000 -0.02194 -0.02194 2.86262 R5 2.07257 -0.00305 0.00000 -0.00885 -0.00885 2.06372 R6 2.90484 -0.00729 0.00000 -0.02503 -0.02503 2.87982 R7 2.72455 -0.00936 0.00000 -0.02355 -0.02355 2.70100 R8 2.07510 -0.00382 0.00000 -0.01113 -0.01113 2.06397 R9 2.07225 -0.00392 0.00000 -0.01138 -0.01138 2.06087 R10 2.89201 -0.00749 0.00000 -0.02516 -0.02516 2.86685 R11 2.06938 -0.00343 0.00000 -0.00992 -0.00992 2.05947 R12 2.87590 -0.00673 0.00000 -0.02200 -0.02200 2.85389 R13 2.80162 -0.00957 0.00000 -0.02762 -0.02762 2.77400 R14 2.06557 -0.00329 0.00000 -0.00945 -0.00945 2.05612 R15 2.07028 -0.00398 0.00000 -0.01152 -0.01152 2.05876 R16 2.06775 -0.00387 0.00000 -0.01116 -0.01116 2.05659 R17 2.75880 -0.01755 0.00000 -0.04698 -0.04698 2.71182 R18 1.84043 -0.01177 0.00000 -0.02223 -0.02223 1.81821 R19 2.49777 -0.02119 0.00000 -0.03425 -0.03425 2.46352 A1 1.89311 0.00059 0.00000 0.00319 0.00318 1.89629 A2 1.88262 0.00065 0.00000 0.00460 0.00460 1.88722 A3 1.92471 -0.00056 0.00000 -0.00332 -0.00333 1.92138 A4 1.89958 0.00062 0.00000 0.00354 0.00353 1.90311 A5 1.93434 -0.00065 0.00000 -0.00431 -0.00431 1.93003 A6 1.92827 -0.00057 0.00000 -0.00326 -0.00327 1.92500 A7 1.92081 0.00031 0.00000 0.00251 0.00251 1.92333 A8 1.96691 -0.00043 0.00000 -0.00389 -0.00389 1.96301 A9 1.94684 -0.00029 0.00000 -0.00284 -0.00284 1.94400 A10 1.92845 -0.00007 0.00000 -0.00079 -0.00079 1.92766 A11 1.87797 0.00019 0.00000 0.00503 0.00503 1.88300 A12 1.81885 0.00031 0.00000 0.00021 0.00020 1.81905 A13 1.89599 0.00041 0.00000 -0.00286 -0.00291 1.89308 A14 1.89133 0.00094 0.00000 0.00607 0.00610 1.89743 A15 2.03438 -0.00268 0.00000 -0.01383 -0.01386 2.02052 A16 1.85896 -0.00017 0.00000 0.00601 0.00600 1.86496 A17 1.89113 0.00089 0.00000 0.00115 0.00107 1.89220 A18 1.88457 0.00078 0.00000 0.00519 0.00521 1.88978 A19 1.90802 0.00056 0.00000 0.00397 0.00397 1.91199 A20 2.04559 -0.00184 0.00000 -0.01239 -0.01240 2.03319 A21 1.83146 0.00062 0.00000 0.00012 0.00006 1.83152 A22 1.92710 0.00063 0.00000 0.00461 0.00462 1.93172 A23 1.82981 0.00001 0.00000 0.00733 0.00732 1.83713 A24 1.90754 0.00019 0.00000 -0.00180 -0.00184 1.90570 A25 1.94873 -0.00100 0.00000 -0.00669 -0.00670 1.94204 A26 1.91380 -0.00054 0.00000 -0.00333 -0.00334 1.91045 A27 1.91244 -0.00028 0.00000 -0.00114 -0.00114 1.91130 A28 1.88219 0.00065 0.00000 0.00278 0.00276 1.88496 A29 1.90872 0.00068 0.00000 0.00414 0.00414 1.91286 A30 1.89708 0.00056 0.00000 0.00460 0.00460 1.90168 A31 1.87460 -0.00262 0.00000 -0.01031 -0.01031 1.86429 A32 1.74974 -0.00083 0.00000 -0.00510 -0.00510 1.74464 A33 1.95760 -0.00376 0.00000 -0.01480 -0.01480 1.94280 D1 -1.00210 0.00010 0.00000 0.00288 0.00288 -0.99921 D2 1.15902 -0.00007 0.00000 0.00093 0.00093 1.15995 D3 -3.08521 -0.00016 0.00000 -0.00325 -0.00324 -3.08845 D4 -3.09866 0.00016 0.00000 0.00386 0.00386 -3.09480 D5 -0.93754 -0.00001 0.00000 0.00190 0.00190 -0.93564 D6 1.10141 -0.00010 0.00000 -0.00227 -0.00227 1.09915 D7 1.07751 0.00019 0.00000 0.00442 0.00442 1.08194 D8 -3.04455 0.00002 0.00000 0.00247 0.00246 -3.04209 D9 -1.00560 -0.00006 0.00000 -0.00170 -0.00170 -1.00730 D10 1.41437 0.00016 0.00000 0.00289 0.00287 1.41724 D11 -0.59863 -0.00036 0.00000 -0.00591 -0.00592 -0.60455 D12 -2.72750 -0.00026 0.00000 -0.00788 -0.00785 -2.73536 D13 -2.71193 0.00019 0.00000 0.00275 0.00273 -2.70920 D14 1.55825 -0.00032 0.00000 -0.00605 -0.00606 1.55220 D15 -0.57062 -0.00022 0.00000 -0.00802 -0.00799 -0.57861 D16 -0.69925 0.00055 0.00000 0.00833 0.00832 -0.69093 D17 -2.71225 0.00003 0.00000 -0.00047 -0.00047 -2.71272 D18 1.44206 0.00013 0.00000 -0.00243 -0.00241 1.43965 D19 1.28188 0.00023 0.00000 0.00050 0.00049 1.28238 D20 -0.82646 -0.00011 0.00000 -0.00415 -0.00415 -0.83060 D21 -2.87436 -0.00026 0.00000 -0.00560 -0.00561 -2.87997 D22 3.11975 0.00057 0.00000 0.02628 0.02628 -3.13716 D23 -0.95435 0.00046 0.00000 0.02613 0.02612 -0.92824 D24 1.16517 0.00003 0.00000 0.01615 0.01615 1.18132 D25 -1.01960 -0.00009 0.00000 0.01349 0.01349 -1.00611 D26 1.18948 -0.00021 0.00000 0.01334 0.01333 1.20281 D27 -2.97418 -0.00063 0.00000 0.00335 0.00336 -2.97082 D28 0.98733 0.00058 0.00000 0.02381 0.02382 1.01115 D29 -3.08677 0.00046 0.00000 0.02366 0.02366 -3.06311 D30 -0.96724 0.00003 0.00000 0.01367 0.01369 -0.95355 D31 1.00209 -0.00007 0.00000 -0.00074 -0.00073 1.00137 D32 -1.08289 0.00011 0.00000 0.00222 0.00222 -1.08067 D33 3.11946 -0.00007 0.00000 -0.00069 -0.00068 3.11878 D34 -3.08140 -0.00025 0.00000 -0.00134 -0.00134 -3.08274 D35 1.11681 -0.00007 0.00000 0.00162 0.00161 1.11841 D36 -0.96403 -0.00025 0.00000 -0.00129 -0.00129 -0.96533 D37 -1.07732 0.00022 0.00000 0.00902 0.00902 -1.06830 D38 3.12089 0.00040 0.00000 0.01198 0.01197 3.13285 D39 1.04005 0.00022 0.00000 0.00907 0.00906 1.04911 D40 2.81362 0.00107 0.00000 0.02824 0.02825 2.84187 D41 0.80394 0.00018 0.00000 0.02069 0.02069 0.82463 D42 -1.26191 -0.00065 0.00000 0.01223 0.01222 -1.24969 D43 -2.17908 0.00104 0.00000 0.11858 0.11858 -2.06049 Item Value Threshold Converged? Maximum Force 0.021190 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.187423 0.001800 NO RMS Displacement 0.040355 0.001200 NO Predicted change in Energy=-1.946094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.584830 -2.526737 -0.406507 2 6 0 2.051293 -1.607072 -0.053103 3 1 0 2.424010 -1.771518 0.959097 4 1 0 2.890471 -1.379624 -0.707919 5 6 0 1.046892 -0.473274 -0.073121 6 1 0 0.642774 -0.345259 -1.079561 7 6 0 -0.080849 -0.676304 0.931545 8 1 0 0.273072 -0.364341 1.916598 9 1 0 -0.302528 -1.742025 0.998110 10 6 0 -1.372490 0.060446 0.630929 11 1 0 -2.103310 -0.151563 1.411100 12 6 0 -1.260426 1.547923 0.395132 13 1 0 -0.577002 1.767568 -0.422515 14 1 0 -0.876461 2.029925 1.293542 15 1 0 -2.243875 1.955054 0.168265 16 8 0 1.648273 0.762650 0.318985 17 8 0 2.472090 1.189254 -0.775848 18 1 0 3.333809 1.183298 -0.347896 19 8 0 -1.901472 -0.581308 -0.578688 20 8 0 -3.163797 -0.303780 -0.748939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090076 0.000000 3 H 1.771850 1.091104 0.000000 4 H 1.763921 1.088456 1.774854 0.000000 5 C 2.148775 1.514833 2.155774 2.150168 0.000000 6 H 2.469680 2.151677 3.059924 2.502033 1.092071 7 C 2.826478 2.526241 2.733966 3.465724 1.523934 8 H 3.434164 2.930217 2.742898 3.843132 2.137673 9 H 2.480089 2.581421 2.726976 3.638284 2.139673 10 C 4.063931 3.869213 4.228143 4.694588 2.575647 11 H 4.748424 4.639303 4.829615 5.562034 3.497168 12 C 5.033981 4.595911 4.991173 5.197807 3.102937 13 H 4.807789 4.293320 4.841492 4.691443 2.789352 14 H 5.450807 4.859316 5.045387 5.460829 3.439922 15 H 5.922482 5.584462 6.025106 6.184601 4.096852 16 O 3.369041 2.432377 2.726448 2.680844 1.429306 17 O 3.838259 2.918710 3.431984 2.603611 2.299785 18 H 4.102039 3.085112 3.356620 2.625783 2.837203 19 O 3.996078 4.117376 4.742486 4.859704 2.993346 20 O 5.254357 5.420326 6.024552 6.149251 4.267946 6 7 8 9 10 6 H 0.000000 7 C 2.162814 0.000000 8 H 3.018941 1.092204 0.000000 9 H 2.676054 1.090567 1.752983 0.000000 10 C 2.674259 1.517071 2.131024 2.128038 0.000000 11 H 3.712396 2.143752 2.438851 2.437816 1.089822 12 C 3.062846 2.574165 2.885001 3.479212 1.510215 13 H 2.526579 2.837632 3.277058 3.796150 2.157965 14 H 3.685267 2.843891 2.728028 3.826786 2.136340 15 H 3.896313 3.490748 3.843342 4.257448 2.136097 16 O 2.048029 2.331455 2.390325 3.246573 3.116955 17 O 2.406942 3.593465 3.807703 4.408835 4.246649 18 H 3.180171 4.093284 4.109893 4.857179 4.936410 19 O 2.603800 2.367381 3.316951 2.527880 1.467939 20 O 3.821127 3.530916 4.349807 3.647957 2.290301 11 12 13 14 15 11 H 0.000000 12 C 2.151953 0.000000 13 H 3.061834 1.088053 0.000000 14 H 2.505568 1.089447 1.761636 0.000000 15 H 2.449945 1.088300 1.778381 1.772477 0.000000 16 O 4.012839 3.013799 2.551770 2.988316 4.073495 17 O 5.245457 3.928297 3.123500 4.025158 4.870126 18 H 5.868405 4.668194 3.954918 4.597550 5.654430 19 O 2.045649 2.427528 2.701079 3.372601 2.666142 20 O 2.411135 2.891457 3.329946 3.853546 2.605734 16 17 18 19 20 16 O 0.000000 17 O 1.435035 0.000000 18 H 1.860834 0.962153 0.000000 19 O 3.900350 4.722478 5.529490 0.000000 20 O 5.043189 5.830360 6.677658 1.303639 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 1.580224 -2.532432 -0.431648 2 6 0 2.049930 -1.615912 -0.074388 3 1 0 2.424948 -1.786922 0.935872 4 1 0 2.887913 -1.386902 -0.730188 5 6 0 1.048313 -0.479531 -0.085385 6 1 0 0.641817 -0.344904 -1.090002 7 6 0 -0.077232 -0.685357 0.921173 8 1 0 0.280108 -0.379769 1.906989 9 1 0 -0.301393 -1.750879 0.982401 10 6 0 -1.367831 0.056261 0.628148 11 1 0 -2.097082 -0.158278 1.409095 12 6 0 -1.252685 1.544748 0.400335 13 1 0 -0.570911 1.767249 -0.417917 14 1 0 -0.865109 2.020779 1.300376 15 1 0 -2.235720 1.955576 0.178391 16 8 0 1.653829 0.752692 0.311973 17 8 0 2.475768 1.183346 -0.782686 18 1 0 3.338614 1.172866 -0.357098 19 8 0 -1.901657 -0.577425 -0.583593 20 8 0 -3.163738 -0.295818 -0.748891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6946194 0.9049138 0.7922567 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 497.9507974333 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 = 497.9387420189 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: "24-hp-rs-r031.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004466 -0.000901 0.000036 Ang= -0.52 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) = -497.864331750 A.U. after 17 cycles NFock= 17 Conv=0.49D-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 0.000340144 -0.000024253 -0.000016499 2 6 0.000229631 -0.000542530 -0.000525091 3 1 -0.000056936 -0.000027299 0.000045204 4 1 0.000174392 -0.000541320 -0.000110801 5 6 -0.000406087 0.001497941 0.003431296 6 1 -0.000011865 -0.000086526 -0.000239009 7 6 -0.000014844 -0.000746530 0.000917271 8 1 0.000214101 -0.000352941 0.000048744 9 1 -0.000051077 0.000060351 0.000161453 10 6 0.000268234 -0.002139005 -0.002692771 11 1 -0.000160651 0.000141294 0.000076817 12 6 -0.000461529 0.000978405 0.000579479 13 1 -0.000448499 0.000273663 0.000085933 14 1 0.000083652 0.000191726 -0.000306778 15 1 0.000159075 0.000206267 0.000007824 16 8 0.001823139 -0.000705677 -0.007183766 17 8 -0.000425659 0.000285049 0.006841290 18 1 0.000763330 0.000707072 -0.002362168 19 8 -0.005357687 0.002498876 0.002442089 20 8 0.003339137 -0.001674566 -0.001200517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007183766 RMS 0.001808970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006517678 RMS 0.001210667 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= -1.86D-03 DEPred=-1.95D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1277D-01 Trust test= 9.54D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00364 0.00416 0.00476 0.00511 Eigenvalues --- 0.00599 0.01139 0.03248 0.03741 0.04140 Eigenvalues --- 0.04764 0.04887 0.04997 0.05637 0.05661 Eigenvalues --- 0.05724 0.05865 0.07530 0.08052 0.08806 Eigenvalues --- 0.12524 0.15667 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16180 0.16336 0.17249 Eigenvalues --- 0.19357 0.19448 0.22163 0.23897 0.25062 Eigenvalues --- 0.28955 0.29525 0.29992 0.31137 0.33909 Eigenvalues --- 0.34012 0.34035 0.34070 0.34113 0.34192 Eigenvalues --- 0.34221 0.34302 0.34327 0.34448 0.35458 Eigenvalues --- 0.37116 0.40803 0.52519 0.58608 RFO step: Lambda=-7.16245901D-04 EMin= 2.74274875D-03 Quartic linear search produced a step of -0.03397. Iteration 1 RMS(Cart)= 0.04806664 RMS(Int)= 0.00090198 Iteration 2 RMS(Cart)= 0.00109205 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00012 0.00040 -0.00293 -0.00252 2.05742 R2 2.06189 0.00003 0.00039 -0.00241 -0.00202 2.05987 R3 2.05688 0.00009 0.00038 -0.00217 -0.00179 2.05509 R4 2.86262 0.00130 0.00075 -0.00059 0.00015 2.86277 R5 2.06372 0.00021 0.00030 -0.00132 -0.00102 2.06269 R6 2.87982 0.00195 0.00085 0.00106 0.00191 2.88173 R7 2.70100 0.00042 0.00080 -0.00412 -0.00332 2.69768 R8 2.06397 0.00001 0.00038 -0.00239 -0.00202 2.06195 R9 2.06087 -0.00004 0.00039 -0.00259 -0.00220 2.05867 R10 2.86685 0.00263 0.00085 0.00311 0.00396 2.87081 R11 2.05947 0.00014 0.00034 -0.00178 -0.00145 2.05802 R12 2.85389 0.00152 0.00075 0.00003 0.00078 2.85467 R13 2.77400 -0.00065 0.00094 -0.00786 -0.00692 2.76708 R14 2.05612 -0.00029 0.00032 -0.00287 -0.00255 2.05357 R15 2.05876 -0.00014 0.00039 -0.00290 -0.00251 2.05625 R16 2.05659 -0.00007 0.00038 -0.00263 -0.00225 2.05434 R17 2.71182 -0.00293 0.00160 -0.01787 -0.01627 2.69555 R18 1.81821 -0.00037 0.00076 -0.00552 -0.00477 1.81344 R19 2.46352 -0.00343 0.00116 -0.01284 -0.01167 2.45185 A1 1.89629 -0.00012 -0.00011 -0.00073 -0.00083 1.89546 A2 1.88722 -0.00052 -0.00016 -0.00224 -0.00240 1.88482 A3 1.92138 0.00029 0.00011 0.00063 0.00074 1.92212 A4 1.90311 -0.00017 -0.00012 0.00051 0.00039 1.90349 A5 1.93003 -0.00021 0.00015 -0.00216 -0.00201 1.92802 A6 1.92500 0.00072 0.00011 0.00393 0.00404 1.92903 A7 1.92333 0.00008 -0.00009 -0.00488 -0.00498 1.91834 A8 1.96301 -0.00063 0.00013 -0.00308 -0.00297 1.96005 A9 1.94400 -0.00045 0.00010 -0.00093 -0.00084 1.94316 A10 1.92766 -0.00010 0.00003 -0.00273 -0.00274 1.92492 A11 1.88300 -0.00017 -0.00017 0.00139 0.00122 1.88422 A12 1.81905 0.00133 -0.00001 0.01117 0.01116 1.83021 A13 1.89308 -0.00089 0.00010 -0.00246 -0.00241 1.89067 A14 1.89743 -0.00046 -0.00021 -0.00197 -0.00217 1.89526 A15 2.02052 0.00221 0.00047 0.00803 0.00849 2.02902 A16 1.86496 0.00020 -0.00020 -0.00285 -0.00305 1.86191 A17 1.89220 -0.00015 -0.00004 0.00452 0.00448 1.89667 A18 1.88978 -0.00103 -0.00018 -0.00605 -0.00622 1.88357 A19 1.91199 -0.00041 -0.00013 -0.00469 -0.00482 1.90717 A20 2.03319 0.00082 0.00042 0.00419 0.00458 2.03776 A21 1.83152 0.00026 0.00000 0.00681 0.00677 1.83829 A22 1.93172 -0.00044 -0.00016 -0.00637 -0.00652 1.92520 A23 1.83713 -0.00013 -0.00025 -0.00327 -0.00350 1.83363 A24 1.90570 -0.00015 0.00006 0.00344 0.00346 1.90916 A25 1.94204 0.00037 0.00023 0.00063 0.00086 1.94289 A26 1.91045 0.00035 0.00011 0.00175 0.00187 1.91232 A27 1.91130 0.00019 0.00004 0.00064 0.00068 1.91197 A28 1.88496 -0.00031 -0.00009 -0.00076 -0.00085 1.88410 A29 1.91286 -0.00038 -0.00014 -0.00212 -0.00226 1.91060 A30 1.90168 -0.00024 -0.00016 -0.00018 -0.00033 1.90135 A31 1.86429 0.00652 0.00035 0.02282 0.02317 1.88746 A32 1.74464 0.00464 0.00017 0.02673 0.02690 1.77154 A33 1.94280 0.00467 0.00050 0.01474 0.01524 1.95804 D1 -0.99921 -0.00002 -0.00010 -0.00076 -0.00086 -1.00007 D2 1.15995 -0.00054 -0.00003 -0.01014 -0.01017 1.14978 D3 -3.08845 0.00043 0.00011 0.00133 0.00143 -3.08702 D4 -3.09480 0.00008 -0.00013 0.00112 0.00099 -3.09381 D5 -0.93564 -0.00044 -0.00006 -0.00826 -0.00832 -0.94396 D6 1.09915 0.00053 0.00008 0.00321 0.00328 1.10243 D7 1.08194 -0.00003 -0.00015 -0.00068 -0.00083 1.08111 D8 -3.04209 -0.00055 -0.00008 -0.01006 -0.01014 -3.05223 D9 -1.00730 0.00041 0.00006 0.00141 0.00146 -1.00584 D10 1.41724 -0.00007 -0.00010 0.05261 0.05252 1.46976 D11 -0.60455 0.00043 0.00020 0.05836 0.05856 -0.54599 D12 -2.73536 0.00059 0.00027 0.06222 0.06248 -2.67288 D13 -2.70920 -0.00049 -0.00009 0.04201 0.04193 -2.66727 D14 1.55220 0.00001 0.00021 0.04776 0.04797 1.60017 D15 -0.57861 0.00016 0.00027 0.05162 0.05189 -0.52672 D16 -0.69093 -0.00002 -0.00028 0.04834 0.04807 -0.64287 D17 -2.71272 0.00048 0.00002 0.05410 0.05411 -2.65861 D18 1.43965 0.00063 0.00008 0.05795 0.05803 1.49768 D19 1.28238 -0.00002 -0.00002 -0.00236 -0.00238 1.28000 D20 -0.83060 0.00026 0.00014 0.00334 0.00349 -0.82711 D21 -2.87997 -0.00020 0.00019 0.00031 0.00050 -2.87947 D22 -3.13716 0.00006 -0.00089 0.01956 0.01865 -3.11851 D23 -0.92824 -0.00024 -0.00089 0.01002 0.00910 -0.91913 D24 1.18132 0.00026 -0.00055 0.02199 0.02144 1.20275 D25 -1.00611 0.00032 -0.00046 0.02545 0.02500 -0.98111 D26 1.20281 0.00001 -0.00045 0.01590 0.01545 1.21827 D27 -2.97082 0.00052 -0.00011 0.02787 0.02779 -2.94303 D28 1.01115 -0.00007 -0.00081 0.02128 0.02047 1.03162 D29 -3.06311 -0.00038 -0.00080 0.01173 0.01092 -3.05219 D30 -0.95355 0.00013 -0.00046 0.02370 0.02325 -0.93030 D31 1.00137 0.00051 0.00002 0.02610 0.02613 1.02749 D32 -1.08067 0.00044 -0.00008 0.02552 0.02544 -1.05522 D33 3.11878 0.00040 0.00002 0.02428 0.02431 -3.14010 D34 -3.08274 0.00023 0.00005 0.01737 0.01742 -3.06532 D35 1.11841 0.00015 -0.00005 0.01679 0.01674 1.13515 D36 -0.96533 0.00012 0.00004 0.01555 0.01560 -0.94973 D37 -1.06830 -0.00027 -0.00031 0.01183 0.01152 -1.05678 D38 3.13285 -0.00034 -0.00041 0.01125 0.01084 -3.13949 D39 1.04911 -0.00038 -0.00031 0.01002 0.00970 1.05882 D40 2.84187 -0.00039 -0.00096 0.01426 0.01329 2.85517 D41 0.82463 0.00001 -0.00070 0.01799 0.01729 0.84192 D42 -1.24969 0.00067 -0.00042 0.02551 0.02511 -1.22458 D43 -2.06049 0.00013 -0.00403 0.05176 0.04773 -2.01276 Item Value Threshold Converged? Maximum Force 0.006518 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.144737 0.001800 NO RMS Displacement 0.047838 0.001200 NO Predicted change in Energy=-3.723151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.537226 -2.505569 -0.451281 2 6 0 2.032846 -1.610377 -0.079330 3 1 0 2.405943 -1.811336 0.924955 4 1 0 2.873966 -1.395379 -0.734286 5 6 0 1.062865 -0.446861 -0.061111 6 1 0 0.658150 -0.284542 -1.061758 7 6 0 -0.068845 -0.652513 0.940089 8 1 0 0.280487 -0.332998 1.923175 9 1 0 -0.277674 -1.719158 1.013924 10 6 0 -1.375286 0.059430 0.633135 11 1 0 -2.091515 -0.145314 1.427579 12 6 0 -1.294787 1.544760 0.369863 13 1 0 -0.642111 1.762100 -0.471384 14 1 0 -0.891828 2.048847 1.245947 15 1 0 -2.289754 1.932518 0.166161 16 8 0 1.705162 0.758313 0.354716 17 8 0 2.538208 1.208559 -0.712053 18 1 0 3.410400 1.131536 -0.319321 19 8 0 -1.915205 -0.615175 -0.549023 20 8 0 -3.172944 -0.353526 -0.730790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088740 0.000000 3 H 1.769366 1.090034 0.000000 4 H 1.760536 1.087508 1.773456 0.000000 5 C 2.148379 1.514914 2.153596 2.152426 0.000000 6 H 2.465445 2.147741 3.054981 2.500207 1.091529 7 C 2.819432 2.524644 2.732705 3.466341 1.524947 8 H 3.455069 2.951692 2.774795 3.862238 2.135994 9 H 2.461530 2.558426 2.686673 3.618550 2.138104 10 C 4.029628 3.861506 4.228784 4.694939 2.585129 11 H 4.718971 4.628989 4.822384 5.558086 3.501035 12 C 5.009965 4.607582 5.026620 5.219393 3.116219 13 H 4.791964 4.322349 4.899984 4.733031 2.820421 14 H 5.433561 4.868264 5.087174 5.474049 3.428962 15 H 5.892676 5.594394 6.053245 6.208841 4.117421 16 O 3.366120 2.430323 2.723851 2.681495 1.427552 17 O 3.855479 2.932939 3.437595 2.625589 2.311013 18 H 4.093254 3.077879 3.349276 2.616343 2.840586 19 O 3.937312 4.098554 4.719717 4.855842 3.022464 20 O 5.186050 5.394842 5.999223 6.136008 4.289436 6 7 8 9 10 6 H 0.000000 7 C 2.161323 0.000000 8 H 3.009120 1.091137 0.000000 9 H 2.691161 1.089401 1.749206 0.000000 10 C 2.669427 1.519168 2.135367 2.124412 0.000000 11 H 3.711717 2.141516 2.430481 2.436825 1.089057 12 C 3.034773 2.579942 2.901766 3.478864 1.510628 13 H 2.495589 2.855039 3.312784 3.802383 2.157914 14 H 3.629413 2.840456 2.739735 3.824772 2.137066 15 H 3.887580 3.494822 3.850429 4.254633 2.136065 16 O 2.046994 2.340982 2.383427 3.240997 3.170981 17 O 2.426163 3.604149 3.797122 4.413584 4.294819 18 H 3.182982 4.107809 4.119467 4.848288 4.995936 19 O 2.644687 2.372318 3.318502 2.518549 1.464275 20 O 3.845982 3.537889 4.355472 3.645760 2.293991 11 12 13 14 15 11 H 0.000000 12 C 2.147065 0.000000 13 H 3.056969 1.086701 0.000000 14 H 2.507305 1.088118 1.758922 0.000000 15 H 2.438823 1.087111 1.774890 1.770217 0.000000 16 O 4.047510 3.101359 2.683230 3.033830 4.168173 17 O 5.276868 3.996928 3.237091 4.037944 4.960302 18 H 5.912113 4.773313 4.104093 4.669121 5.776593 19 O 2.039316 2.427878 2.697821 3.371384 2.672548 20 O 2.423097 2.888321 3.308819 3.857768 2.609701 16 17 18 19 20 16 O 0.000000 17 O 1.426424 0.000000 18 H 1.871218 0.959630 0.000000 19 O 3.976214 4.815130 5.609442 0.000000 20 O 5.119613 5.920956 6.761297 1.297461 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 1.487245 -2.539015 -0.436847 2 6 0 1.999830 -1.646535 -0.081752 3 1 0 2.374458 -1.837647 0.923885 4 1 0 2.841207 -1.456469 -0.744046 5 6 0 1.049836 -0.466510 -0.077782 6 1 0 0.642957 -0.313430 -1.079007 7 6 0 -0.080203 -0.636709 0.931924 8 1 0 0.279391 -0.307427 1.908063 9 1 0 -0.306732 -1.698314 1.023974 10 6 0 -1.375886 0.092372 0.619649 11 1 0 -2.091523 -0.087327 1.420660 12 6 0 -1.271505 1.571688 0.332025 13 1 0 -0.619430 1.764312 -0.515686 14 1 0 -0.855693 2.082857 1.197940 15 1 0 -2.260750 1.973025 0.126763 16 8 0 1.714555 0.734072 0.315483 17 8 0 2.549800 1.152835 -0.762333 18 1 0 3.422504 1.067280 -0.372513 19 8 0 -1.933053 -0.591856 -0.548896 20 8 0 -3.187060 -0.311761 -0.728951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7194775 0.8893272 0.7772771 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 496.6415086251 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 = 496.6294640766 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r031.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010255 0.000205 0.005508 Ang= 1.33 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) = -497.864568977 A.U. after 16 cycles NFock= 16 Conv=0.44D-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 -0.000186276 -0.000694942 -0.000305426 2 6 0.000134480 -0.000305822 -0.000153992 3 1 0.000377998 -0.000228358 0.000689723 4 1 0.000707486 -0.000033987 -0.000503638 5 6 0.000300594 0.000038109 -0.000315764 6 1 -0.000163753 0.000229567 -0.000873124 7 6 -0.000154472 0.000299223 -0.000210392 8 1 -0.000159890 0.000310578 0.000587534 9 1 -0.000076788 -0.000707145 0.000189830 10 6 -0.000303140 -0.000445794 0.000014410 11 1 -0.000452910 -0.000049619 0.000943542 12 6 0.000366069 0.000030821 0.000766400 13 1 0.000733970 0.000296960 -0.000921324 14 1 0.000308659 0.000340693 0.000508989 15 1 -0.000424583 0.000424752 -0.000378985 16 8 -0.000488144 0.001480961 -0.000305547 17 8 -0.002841176 -0.000042861 -0.000303218 18 1 0.001995923 -0.000519710 0.001017932 19 8 0.001739987 -0.000734042 -0.000155009 20 8 -0.001414034 0.000310619 -0.000291938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841176 RMS 0.000715153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273251 RMS 0.000632672 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= -2.37D-04 DEPred=-3.72D-04 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 8.4853D-01 5.8782D-01 Trust test= 6.37D-01 RLast= 1.96D-01 DXMaxT set to 5.88D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00366 0.00416 0.00457 0.00500 Eigenvalues --- 0.00596 0.01139 0.03233 0.03739 0.04212 Eigenvalues --- 0.04745 0.04924 0.05052 0.05630 0.05654 Eigenvalues --- 0.05712 0.05842 0.07536 0.08062 0.08904 Eigenvalues --- 0.12677 0.14592 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16046 0.16807 0.17592 Eigenvalues --- 0.19240 0.19885 0.21700 0.24968 0.25704 Eigenvalues --- 0.28910 0.29870 0.30269 0.30597 0.33906 Eigenvalues --- 0.34013 0.34052 0.34073 0.34131 0.34197 Eigenvalues --- 0.34277 0.34326 0.34340 0.34625 0.36350 Eigenvalues --- 0.36969 0.40634 0.54123 0.59511 RFO step: Lambda=-1.66492050D-04 EMin= 3.30782313D-03 Quartic linear search produced a step of -0.24891. Iteration 1 RMS(Cart)= 0.03336966 RMS(Int)= 0.00033631 Iteration 2 RMS(Cart)= 0.00052377 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 0.00076 0.00063 0.00049 0.00112 2.05854 R2 2.05987 0.00081 0.00050 0.00084 0.00134 2.06121 R3 2.05509 0.00084 0.00045 0.00101 0.00146 2.05655 R4 2.86277 0.00164 -0.00004 0.00425 0.00421 2.86698 R5 2.06269 0.00090 0.00025 0.00149 0.00175 2.06444 R6 2.88173 0.00056 -0.00048 0.00252 0.00205 2.88378 R7 2.69768 0.00030 0.00083 -0.00089 -0.00007 2.69762 R8 2.06195 0.00057 0.00050 0.00033 0.00083 2.06278 R9 2.05867 0.00072 0.00055 0.00056 0.00111 2.05978 R10 2.87081 -0.00049 -0.00099 0.00087 -0.00012 2.87069 R11 2.05802 0.00100 0.00036 0.00150 0.00186 2.05988 R12 2.85467 0.00113 -0.00019 0.00328 0.00308 2.85776 R13 2.76708 0.00044 0.00172 -0.00223 -0.00051 2.76657 R14 2.05357 0.00121 0.00064 0.00141 0.00204 2.05561 R15 2.05625 0.00068 0.00063 0.00033 0.00095 2.05720 R16 2.05434 0.00061 0.00056 0.00029 0.00085 2.05519 R17 2.69555 -0.00121 0.00405 -0.00994 -0.00589 2.68966 R18 1.81344 0.00227 0.00119 0.00101 0.00220 1.81563 R19 2.45185 0.00147 0.00291 -0.00366 -0.00076 2.45109 A1 1.89546 -0.00013 0.00021 -0.00085 -0.00064 1.89482 A2 1.88482 -0.00022 0.00060 -0.00240 -0.00180 1.88302 A3 1.92212 0.00016 -0.00018 0.00111 0.00093 1.92304 A4 1.90349 -0.00017 -0.00010 -0.00058 -0.00068 1.90281 A5 1.92802 0.00013 0.00050 -0.00027 0.00023 1.92825 A6 1.92903 0.00021 -0.00100 0.00287 0.00186 1.93090 A7 1.91834 -0.00040 0.00124 -0.00190 -0.00065 1.91769 A8 1.96005 0.00071 0.00074 0.00197 0.00271 1.96276 A9 1.94316 0.00090 0.00021 0.00387 0.00409 1.94725 A10 1.92492 0.00015 0.00068 -0.00057 0.00012 1.92504 A11 1.88422 -0.00007 -0.00030 -0.00266 -0.00296 1.88125 A12 1.83021 -0.00134 -0.00278 -0.00081 -0.00360 1.82661 A13 1.89067 0.00081 0.00060 -0.00053 0.00006 1.89073 A14 1.89526 0.00050 0.00054 0.00322 0.00377 1.89902 A15 2.02902 -0.00181 -0.00211 -0.00233 -0.00445 2.02457 A16 1.86191 -0.00028 0.00076 -0.00063 0.00013 1.86204 A17 1.89667 -0.00003 -0.00111 -0.00264 -0.00376 1.89292 A18 1.88357 0.00090 0.00155 0.00301 0.00456 1.88813 A19 1.90717 0.00060 0.00120 0.00029 0.00148 1.90865 A20 2.03776 -0.00147 -0.00114 -0.00526 -0.00639 2.03137 A21 1.83829 -0.00008 -0.00168 0.00076 -0.00092 1.83737 A22 1.92520 0.00034 0.00162 -0.00073 0.00088 1.92608 A23 1.83363 -0.00003 0.00087 0.00266 0.00352 1.83715 A24 1.90916 0.00077 -0.00086 0.00323 0.00237 1.91153 A25 1.94289 -0.00004 -0.00021 -0.00012 -0.00034 1.94256 A26 1.91232 0.00000 -0.00046 0.00108 0.00061 1.91293 A27 1.91197 0.00040 -0.00017 0.00242 0.00225 1.91422 A28 1.88410 -0.00006 0.00021 -0.00124 -0.00103 1.88308 A29 1.91060 -0.00023 0.00056 -0.00246 -0.00189 1.90871 A30 1.90135 -0.00007 0.00008 0.00028 0.00036 1.90170 A31 1.88746 -0.00069 -0.00577 0.00927 0.00351 1.89097 A32 1.77154 -0.00040 -0.00670 0.01124 0.00454 1.77608 A33 1.95804 0.00015 -0.00379 0.00793 0.00413 1.96217 D1 -1.00007 -0.00004 0.00021 -0.00209 -0.00188 -1.00195 D2 1.14978 0.00036 0.00253 -0.00283 -0.00030 1.14948 D3 -3.08702 -0.00027 -0.00036 0.00000 -0.00035 -3.08737 D4 -3.09381 -0.00007 -0.00025 -0.00158 -0.00183 -3.09564 D5 -0.94396 0.00034 0.00207 -0.00232 -0.00025 -0.94421 D6 1.10243 -0.00030 -0.00082 0.00051 -0.00030 1.10213 D7 1.08111 -0.00008 0.00021 -0.00256 -0.00235 1.07876 D8 -3.05223 0.00033 0.00252 -0.00329 -0.00077 -3.05300 D9 -1.00584 -0.00031 -0.00036 -0.00047 -0.00083 -1.00667 D10 1.46976 0.00032 -0.01307 -0.02482 -0.03789 1.43187 D11 -0.54599 -0.00004 -0.01458 -0.02550 -0.04007 -0.58606 D12 -2.67288 -0.00035 -0.01555 -0.03038 -0.04593 -2.71880 D13 -2.66727 0.00042 -0.01044 -0.02630 -0.03673 -2.70400 D14 1.60017 0.00006 -0.01194 -0.02697 -0.03891 1.56125 D15 -0.52672 -0.00025 -0.01292 -0.03185 -0.04477 -0.57149 D16 -0.64287 -0.00031 -0.01196 -0.03011 -0.04207 -0.68494 D17 -2.65861 -0.00067 -0.01347 -0.03079 -0.04425 -2.70287 D18 1.49768 -0.00099 -0.01444 -0.03566 -0.05010 1.44757 D19 1.28000 -0.00018 0.00059 -0.00219 -0.00160 1.27840 D20 -0.82711 -0.00019 -0.00087 -0.00049 -0.00135 -0.82846 D21 -2.87947 0.00034 -0.00012 0.00182 0.00169 -2.87778 D22 -3.11851 0.00024 -0.00464 0.01240 0.00776 -3.11075 D23 -0.91913 0.00005 -0.00227 0.00745 0.00518 -0.91396 D24 1.20275 0.00005 -0.00534 0.00886 0.00352 1.20627 D25 -0.98111 -0.00001 -0.00622 0.00793 0.00171 -0.97940 D26 1.21827 -0.00019 -0.00385 0.00297 -0.00087 1.21740 D27 -2.94303 -0.00020 -0.00692 0.00438 -0.00253 -2.94556 D28 1.03162 0.00012 -0.00509 0.00741 0.00232 1.03394 D29 -3.05219 -0.00006 -0.00272 0.00246 -0.00026 -3.05245 D30 -0.93030 -0.00007 -0.00579 0.00387 -0.00192 -0.93222 D31 1.02749 -0.00021 -0.00650 0.00311 -0.00340 1.02409 D32 -1.05522 -0.00011 -0.00633 0.00403 -0.00231 -1.05753 D33 -3.14010 -0.00026 -0.00605 0.00156 -0.00449 3.13860 D34 -3.06532 -0.00028 -0.00434 -0.00143 -0.00576 -3.07108 D35 1.13515 -0.00018 -0.00417 -0.00051 -0.00467 1.13048 D36 -0.94973 -0.00033 -0.00388 -0.00297 -0.00685 -0.95658 D37 -1.05678 0.00031 -0.00287 0.00322 0.00035 -1.05642 D38 -3.13949 0.00041 -0.00270 0.00414 0.00145 -3.13805 D39 1.05882 0.00026 -0.00242 0.00167 -0.00074 1.05808 D40 2.85517 0.00072 -0.00331 0.01579 0.01248 2.86765 D41 0.84192 0.00009 -0.00430 0.01400 0.00970 0.85162 D42 -1.22458 -0.00067 -0.00625 0.01180 0.00554 -1.21904 D43 -2.01276 0.00050 -0.01188 0.09061 0.07873 -1.93403 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.096788 0.001800 NO RMS Displacement 0.033511 0.001200 NO Predicted change in Energy=-1.082493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.581636 -2.515180 -0.419055 2 6 0 2.052952 -1.601097 -0.059940 3 1 0 2.426050 -1.776357 0.949913 4 1 0 2.893137 -1.378624 -0.714879 5 6 0 1.053561 -0.459648 -0.065962 6 1 0 0.651603 -0.323235 -1.072577 7 6 0 -0.080619 -0.672590 0.932567 8 1 0 0.268468 -0.363691 1.919614 9 1 0 -0.296778 -1.739007 0.996623 10 6 0 -1.378637 0.056919 0.631488 11 1 0 -2.098878 -0.144989 1.424377 12 6 0 -1.271622 1.545019 0.384438 13 1 0 -0.609925 1.760178 -0.451704 14 1 0 -0.864037 2.033521 1.267805 15 1 0 -2.258061 1.953838 0.178050 16 8 0 1.659172 0.770205 0.332159 17 8 0 2.486990 1.226921 -0.731760 18 1 0 3.365266 1.113540 -0.359068 19 8 0 -1.922357 -0.598836 -0.559172 20 8 0 -3.172616 -0.313574 -0.753708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089334 0.000000 3 H 1.770018 1.090743 0.000000 4 H 1.760484 1.088278 1.774230 0.000000 5 C 2.151452 1.517143 2.156258 2.156305 0.000000 6 H 2.469144 2.149917 3.057890 2.503252 1.092453 7 C 2.825794 2.529688 2.738976 3.472145 1.526031 8 H 3.438413 2.938399 2.755196 3.854806 2.137309 9 H 2.476898 2.580034 2.723485 3.637949 2.142256 10 C 4.059870 3.873356 4.235320 4.703354 2.582415 11 H 4.749971 4.643397 4.833368 5.569424 3.501141 12 C 5.027116 4.598729 5.002407 5.205901 3.102906 13 H 4.804445 4.306107 4.867110 4.710922 2.800645 14 H 5.433000 4.845841 5.043897 5.448865 3.416432 15 H 5.922155 5.592765 6.037468 6.199795 4.105033 16 O 3.371066 2.435545 2.730330 2.690061 1.427517 17 O 3.862741 2.938948 3.442589 2.637064 2.311390 18 H 4.043827 3.030000 3.308635 2.561326 2.811549 19 O 3.996245 4.129993 4.751056 4.880707 3.019722 20 O 5.249950 5.426379 6.032174 6.158669 4.284263 6 7 8 9 10 6 H 0.000000 7 C 2.163054 0.000000 8 H 3.016892 1.091577 0.000000 9 H 2.680564 1.089987 1.750117 0.000000 10 C 2.677728 1.519106 2.132870 2.128166 0.000000 11 H 3.719099 2.143270 2.428459 2.443651 1.090040 12 C 3.051567 2.576184 2.893409 3.479931 1.512260 13 H 2.513473 2.848637 3.302354 3.800001 2.159934 14 H 3.650870 2.837105 2.730210 3.824564 2.139315 15 H 3.900676 3.494091 3.845429 4.260726 2.139461 16 O 2.045505 2.338594 2.395786 3.250138 3.134750 17 O 2.426477 3.601492 3.805479 4.419661 4.262678 18 H 3.152362 4.090563 4.118830 4.835854 4.960067 19 O 2.639093 2.371229 3.316532 2.522498 1.464007 20 O 3.837502 3.540178 4.357777 3.655949 2.296605 11 12 13 14 15 11 H 0.000000 12 C 2.149873 0.000000 13 H 3.060445 1.087782 0.000000 14 H 2.509034 1.088621 1.759545 0.000000 15 H 2.446169 1.087561 1.774949 1.771219 0.000000 16 O 4.019136 3.031934 2.596784 2.972874 4.095051 17 O 5.249881 3.933732 3.154945 3.984751 4.885864 18 H 5.883998 4.715899 4.028507 4.623860 5.711077 19 O 2.042451 2.431043 2.701661 3.374491 2.678121 20 O 2.434213 2.891976 3.310444 3.863277 2.616437 16 17 18 19 20 16 O 0.000000 17 O 1.423304 0.000000 18 H 1.872546 0.960793 0.000000 19 O 3.936508 4.775513 5.561585 0.000000 20 O 5.069503 5.865557 6.703454 1.297060 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 1.556727 -2.538125 -0.442920 2 6 0 2.039627 -1.629101 -0.086365 3 1 0 2.417133 -1.808651 0.921093 4 1 0 2.877994 -1.414978 -0.746396 5 6 0 1.052009 -0.477436 -0.085759 6 1 0 0.645266 -0.336436 -1.089817 7 6 0 -0.078112 -0.679163 0.919677 8 1 0 0.280223 -0.374322 1.904669 9 1 0 -0.304826 -1.743330 0.984646 10 6 0 -1.370394 0.063790 0.626914 11 1 0 -2.087762 -0.131065 1.424160 12 6 0 -1.249609 1.550825 0.379794 13 1 0 -0.590912 1.759552 -0.460336 14 1 0 -0.831574 2.034706 1.260818 15 1 0 -2.233048 1.969858 0.179669 16 8 0 1.672683 0.745944 0.309096 17 8 0 2.498567 1.194613 -0.759739 18 1 0 3.377915 1.072037 -0.392527 19 8 0 -1.928173 -0.585794 -0.560622 20 8 0 -3.176610 -0.287605 -0.747314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6991797 0.8983023 0.7844899 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 497.3373868098 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 = 497.3252919245 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r031.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009378 -0.000672 -0.003308 Ang= -1.14 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) = -497.864657538 A.U. after 16 cycles NFock= 16 Conv=0.62D-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 -0.000122619 -0.000243974 -0.000168330 2 6 -0.000265570 0.000275963 0.000442630 3 1 0.000226358 -0.000114691 0.000283927 4 1 0.000287165 -0.000001448 -0.000313610 5 6 -0.000429445 -0.000292840 -0.000657304 6 1 -0.000157451 -0.000120092 -0.000288971 7 6 0.000446811 0.000185283 -0.000170851 8 1 0.000018951 0.000111114 0.000373438 9 1 0.000079824 -0.000345257 -0.000155220 10 6 -0.000405330 0.000382603 0.000024572 11 1 -0.000206665 -0.000039177 0.000291690 12 6 -0.000211093 0.000132806 -0.000097722 13 1 0.000046463 0.000081993 -0.000168754 14 1 0.000164757 0.000071093 0.000208619 15 1 -0.000369495 0.000097186 -0.000063911 16 8 0.000480107 0.000211220 0.000795901 17 8 -0.001194430 0.000156643 -0.000813110 18 1 0.001100059 -0.000228835 0.000645708 19 8 0.002143471 -0.000969897 -0.000247538 20 8 -0.001631869 0.000650308 0.000078835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143471 RMS 0.000521627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703997 RMS 0.000328694 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= -8.86D-05 DEPred=-1.08D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 9.8859D-01 4.5849D-01 Trust test= 8.18D-01 RLast= 1.53D-01 DXMaxT set to 5.88D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00361 0.00362 0.00409 0.00439 0.00519 Eigenvalues --- 0.00595 0.01139 0.03392 0.03774 0.04195 Eigenvalues --- 0.04747 0.04990 0.05221 0.05616 0.05650 Eigenvalues --- 0.05706 0.05832 0.07613 0.08011 0.08875 Eigenvalues --- 0.12591 0.15481 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16021 0.16080 0.16784 0.17429 Eigenvalues --- 0.19581 0.20478 0.23482 0.25301 0.26526 Eigenvalues --- 0.29193 0.29305 0.30080 0.31095 0.33909 Eigenvalues --- 0.34010 0.34047 0.34069 0.34114 0.34194 Eigenvalues --- 0.34255 0.34319 0.34365 0.34629 0.35100 Eigenvalues --- 0.36621 0.40312 0.53034 0.60526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.79260370D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81116 0.18884 Iteration 1 RMS(Cart)= 0.01228289 RMS(Int)= 0.00006750 Iteration 2 RMS(Cart)= 0.00007889 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 0.00031 -0.00021 0.00116 0.00095 2.05949 R2 2.06121 0.00036 -0.00025 0.00130 0.00105 2.06226 R3 2.05655 0.00041 -0.00027 0.00143 0.00115 2.05770 R4 2.86698 0.00015 -0.00080 0.00171 0.00091 2.86790 R5 2.06444 0.00031 -0.00033 0.00127 0.00094 2.06538 R6 2.88378 -0.00006 -0.00039 0.00044 0.00005 2.88383 R7 2.69762 0.00046 0.00001 0.00103 0.00104 2.69866 R8 2.06278 0.00037 -0.00016 0.00118 0.00102 2.06380 R9 2.05978 0.00031 -0.00021 0.00114 0.00093 2.06071 R10 2.87069 0.00059 0.00002 0.00125 0.00127 2.87197 R11 2.05988 0.00036 -0.00035 0.00142 0.00107 2.06095 R12 2.85776 0.00037 -0.00058 0.00185 0.00127 2.85902 R13 2.76657 0.00009 0.00010 0.00043 0.00052 2.76710 R14 2.05561 0.00017 -0.00039 0.00115 0.00077 2.05638 R15 2.05720 0.00026 -0.00018 0.00100 0.00082 2.05802 R16 2.05519 0.00038 -0.00016 0.00120 0.00104 2.05624 R17 2.68966 0.00005 0.00111 -0.00087 0.00024 2.68990 R18 1.81563 0.00128 -0.00041 0.00273 0.00231 1.81795 R19 2.45109 0.00170 0.00014 0.00241 0.00255 2.45364 A1 1.89482 -0.00003 0.00012 -0.00002 0.00010 1.89492 A2 1.88302 -0.00006 0.00034 -0.00127 -0.00093 1.88209 A3 1.92304 -0.00006 -0.00017 -0.00014 -0.00032 1.92273 A4 1.90281 -0.00007 0.00013 -0.00032 -0.00019 1.90262 A5 1.92825 0.00019 -0.00004 0.00131 0.00127 1.92952 A6 1.93090 0.00003 -0.00035 0.00037 0.00002 1.93091 A7 1.91769 0.00002 0.00012 0.00016 0.00029 1.91798 A8 1.96276 -0.00013 -0.00051 -0.00047 -0.00098 1.96178 A9 1.94725 -0.00018 -0.00077 -0.00031 -0.00108 1.94617 A10 1.92504 0.00005 -0.00002 0.00085 0.00083 1.92587 A11 1.88125 0.00020 0.00056 0.00204 0.00260 1.88385 A12 1.82661 0.00005 0.00068 -0.00224 -0.00156 1.82505 A13 1.89073 -0.00006 -0.00001 0.00161 0.00160 1.89233 A14 1.89902 -0.00039 -0.00071 -0.00178 -0.00249 1.89653 A15 2.02457 0.00064 0.00084 0.00038 0.00122 2.02579 A16 1.86204 0.00012 -0.00003 0.00021 0.00019 1.86223 A17 1.89292 -0.00017 0.00071 -0.00046 0.00025 1.89317 A18 1.88813 -0.00017 -0.00086 0.00003 -0.00083 1.88730 A19 1.90865 -0.00021 -0.00028 -0.00015 -0.00043 1.90823 A20 2.03137 0.00080 0.00121 0.00088 0.00209 2.03346 A21 1.83737 -0.00047 0.00017 -0.00235 -0.00218 1.83519 A22 1.92608 -0.00028 -0.00017 -0.00023 -0.00039 1.92569 A23 1.83715 0.00020 -0.00066 0.00151 0.00084 1.83800 A24 1.91153 -0.00010 -0.00045 0.00035 -0.00010 1.91143 A25 1.94256 0.00010 0.00006 0.00029 0.00035 1.94291 A26 1.91293 -0.00006 -0.00012 -0.00012 -0.00023 1.91270 A27 1.91422 -0.00008 -0.00042 0.00027 -0.00016 1.91406 A28 1.88308 -0.00001 0.00019 -0.00023 -0.00004 1.88304 A29 1.90871 -0.00002 0.00036 -0.00064 -0.00028 1.90843 A30 1.90170 0.00007 -0.00007 0.00043 0.00037 1.90207 A31 1.89097 -0.00035 -0.00066 -0.00104 -0.00170 1.88926 A32 1.77608 -0.00033 -0.00086 -0.00140 -0.00226 1.77382 A33 1.96217 -0.00106 -0.00078 -0.00248 -0.00326 1.95891 D1 -1.00195 0.00009 0.00035 -0.00190 -0.00155 -1.00350 D2 1.14948 0.00008 0.00006 -0.00102 -0.00096 1.14852 D3 -3.08737 -0.00006 0.00007 -0.00437 -0.00430 -3.09167 D4 -3.09564 0.00004 0.00034 -0.00263 -0.00229 -3.09792 D5 -0.94421 0.00003 0.00005 -0.00175 -0.00170 -0.94591 D6 1.10213 -0.00012 0.00006 -0.00509 -0.00504 1.09709 D7 1.07876 -0.00001 0.00044 -0.00334 -0.00289 1.07586 D8 -3.05300 -0.00002 0.00015 -0.00245 -0.00231 -3.05531 D9 -1.00667 -0.00017 0.00016 -0.00580 -0.00564 -1.01231 D10 1.43187 -0.00008 0.00716 0.00558 0.01274 1.44461 D11 -0.58606 0.00001 0.00757 0.00541 0.01298 -0.57308 D12 -2.71880 0.00009 0.00867 0.00651 0.01518 -2.70362 D13 -2.70400 -0.00011 0.00694 0.00608 0.01302 -2.69099 D14 1.56125 -0.00002 0.00735 0.00591 0.01326 1.57452 D15 -0.57149 0.00006 0.00845 0.00701 0.01547 -0.55603 D16 -0.68494 0.00018 0.00794 0.00765 0.01559 -0.66934 D17 -2.70287 0.00027 0.00836 0.00748 0.01584 -2.68703 D18 1.44757 0.00035 0.00946 0.00858 0.01804 1.46562 D19 1.27840 0.00008 0.00030 0.00031 0.00061 1.27901 D20 -0.82846 0.00003 0.00026 -0.00104 -0.00078 -0.82924 D21 -2.87778 -0.00015 -0.00032 -0.00183 -0.00215 -2.87993 D22 -3.11075 -0.00020 -0.00147 -0.00106 -0.00253 -3.11328 D23 -0.91396 -0.00013 -0.00098 -0.00080 -0.00177 -0.91573 D24 1.20627 -0.00011 -0.00066 -0.00157 -0.00223 1.20404 D25 -0.97940 0.00004 -0.00032 0.00096 0.00064 -0.97876 D26 1.21740 0.00010 0.00016 0.00122 0.00139 1.21879 D27 -2.94556 0.00013 0.00048 0.00046 0.00093 -2.94463 D28 1.03394 0.00000 -0.00044 0.00099 0.00055 1.03449 D29 -3.05245 0.00006 0.00005 0.00125 0.00130 -3.05115 D30 -0.93222 0.00009 0.00036 0.00048 0.00085 -0.93138 D31 1.02409 -0.00004 0.00064 0.00223 0.00287 1.02696 D32 -1.05753 -0.00006 0.00044 0.00242 0.00285 -1.05468 D33 3.13860 -0.00006 0.00085 0.00179 0.00264 3.14124 D34 -3.07108 0.00006 0.00109 0.00254 0.00363 -3.06745 D35 1.13048 0.00005 0.00088 0.00273 0.00361 1.13409 D36 -0.95658 0.00005 0.00129 0.00211 0.00340 -0.95318 D37 -1.05642 0.00010 -0.00007 0.00444 0.00437 -1.05205 D38 -3.13805 0.00008 -0.00027 0.00463 0.00435 -3.13369 D39 1.05808 0.00008 0.00014 0.00401 0.00414 1.06222 D40 2.86765 -0.00030 -0.00236 0.00573 0.00337 2.87102 D41 0.85162 0.00006 -0.00183 0.00626 0.00443 0.85605 D42 -1.21904 0.00032 -0.00105 0.00552 0.00447 -1.21457 D43 -1.93403 0.00002 -0.01487 0.03007 0.01520 -1.91883 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.045400 0.001800 NO RMS Displacement 0.012280 0.001200 NO Predicted change in Energy=-2.100561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.569620 -2.510853 -0.428958 2 6 0 2.048600 -1.601345 -0.066857 3 1 0 2.425095 -1.784389 0.940952 4 1 0 2.888084 -1.381895 -0.724722 5 6 0 1.056498 -0.452903 -0.064583 6 1 0 0.653252 -0.307842 -1.070014 7 6 0 -0.076219 -0.664873 0.935856 8 1 0 0.271713 -0.351774 1.922584 9 1 0 -0.287745 -1.732566 1.002446 10 6 0 -1.378660 0.057386 0.633012 11 1 0 -2.097607 -0.146246 1.427414 12 6 0 -1.282340 1.545893 0.379980 13 1 0 -0.625177 1.762748 -0.459819 14 1 0 -0.874341 2.040283 1.260410 15 1 0 -2.272783 1.947487 0.175685 16 8 0 1.671748 0.769641 0.343128 17 8 0 2.501899 1.226692 -0.718998 18 1 0 3.380284 1.089515 -0.351441 19 8 0 -1.917258 -0.607026 -0.555514 20 8 0 -3.169360 -0.324621 -0.751354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089837 0.000000 3 H 1.770944 1.091299 0.000000 4 H 1.760787 1.088888 1.775058 0.000000 5 C 2.152027 1.517627 2.158012 2.157202 0.000000 6 H 2.470615 2.150923 3.060001 2.503456 1.092951 7 C 2.824738 2.529282 2.740422 3.472569 1.526059 8 H 3.446148 2.945613 2.766413 3.861966 2.138913 9 H 2.470719 2.572769 2.714032 3.632076 2.140812 10 C 4.051665 3.871346 4.237395 4.703200 2.583995 11 H 4.741944 4.641249 4.834769 5.569168 3.502637 12 C 5.024465 4.604339 5.015032 5.213900 3.108534 13 H 4.804347 4.315162 4.883493 4.722495 2.809511 14 H 5.435048 4.854552 5.061269 5.459661 3.420485 15 H 5.916625 5.597088 6.048354 6.207260 4.111412 16 O 3.371674 2.435504 2.729101 2.692376 1.428067 17 O 3.862966 2.937441 3.439178 2.637025 2.310516 18 H 4.030777 3.015808 3.292718 2.547443 2.803805 19 O 3.974782 4.117704 4.741479 4.870356 3.017945 20 O 5.228909 5.415319 6.024347 6.149079 4.283221 6 7 8 9 10 6 H 0.000000 7 C 2.164050 0.000000 8 H 3.017142 1.092117 0.000000 9 H 2.685219 1.090480 1.751067 0.000000 10 C 2.676258 1.519778 2.134043 2.128499 0.000000 11 H 3.718935 2.143971 2.429220 2.443892 1.090607 12 C 3.047185 2.578995 2.897559 3.482094 1.512930 13 H 2.508797 2.853525 3.309299 3.803853 2.161082 14 H 3.643913 2.839049 2.733834 3.826883 2.140057 15 H 3.898712 3.496738 3.848730 4.262241 2.140347 16 O 2.048237 2.337636 2.390053 3.245821 3.145843 17 O 2.428066 3.600451 3.800427 4.416185 4.272464 18 H 3.147326 4.084412 4.112386 4.821990 4.968097 19 O 2.638511 2.370012 3.316281 2.519800 1.464284 20 O 3.835908 3.539770 4.357943 3.655384 2.295432 11 12 13 14 15 11 H 0.000000 12 C 2.150608 0.000000 13 H 3.061692 1.088188 0.000000 14 H 2.511012 1.089055 1.760198 0.000000 15 H 2.445656 1.088114 1.775556 1.772253 0.000000 16 O 4.027724 3.054597 2.628089 2.989733 4.120034 17 O 5.258088 3.953493 3.183258 3.997371 4.910966 18 H 5.890562 4.741658 4.063091 4.647995 5.742050 19 O 2.043734 2.431735 2.700825 3.375426 2.680781 20 O 2.434646 2.887834 3.303780 3.860968 2.612609 16 17 18 19 20 16 O 0.000000 17 O 1.423432 0.000000 18 H 1.871855 0.962017 0.000000 19 O 3.947624 4.787295 5.566314 0.000000 20 O 5.082483 5.879694 6.712492 1.298409 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 1.536370 -2.539193 -0.437481 2 6 0 2.028926 -1.633246 -0.084789 3 1 0 2.409808 -1.814083 0.921769 4 1 0 2.866673 -1.428685 -0.749630 5 6 0 1.051104 -0.472618 -0.083920 6 1 0 0.643021 -0.329413 -1.087664 7 6 0 -0.077482 -0.663740 0.925347 8 1 0 0.280821 -0.348274 1.907599 9 1 0 -0.301719 -1.728255 1.000663 10 6 0 -1.372893 0.072517 0.626075 11 1 0 -2.089014 -0.116793 1.426547 12 6 0 -1.259895 1.557962 0.362184 13 1 0 -0.605690 1.760949 -0.483371 14 1 0 -0.839998 2.053235 1.236502 15 1 0 -2.246641 1.970392 0.161619 16 8 0 1.684082 0.744957 0.311335 17 8 0 2.512747 1.184463 -0.759322 18 1 0 3.391791 1.038921 -0.396588 19 8 0 -1.927516 -0.593239 -0.554302 20 8 0 -3.177310 -0.296688 -0.743879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7032784 0.8960103 0.7825406 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 497.0487418401 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 = 497.0366478558 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r031.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003526 0.000245 0.000648 Ang= 0.41 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) = -497.864673664 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 0.000010612 0.000017005 -0.000038384 2 6 -0.000079696 0.000128707 0.000121541 3 1 -0.000007657 0.000022029 -0.000030937 4 1 0.000025321 -0.000077710 -0.000073987 5 6 -0.000341296 -0.000179950 0.000094615 6 1 0.000096577 0.000023049 0.000074435 7 6 0.000067973 -0.000134890 0.000082254 8 1 0.000022512 0.000003310 -0.000051000 9 1 -0.000084150 -0.000000600 0.000035403 10 6 -0.000018397 0.000134066 -0.000054542 11 1 0.000028289 -0.000002254 -0.000041539 12 6 -0.000005472 -0.000015353 0.000094670 13 1 0.000105795 -0.000052726 -0.000025035 14 1 0.000021300 -0.000048431 0.000003390 15 1 0.000027291 -0.000039063 -0.000016809 16 8 -0.000137035 0.000056894 -0.000176728 17 8 0.000130300 0.000088847 0.000101551 18 1 0.000158163 0.000119392 -0.000092048 19 8 0.000596175 -0.000190749 0.000099464 20 8 -0.000616607 0.000148429 -0.000106313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616607 RMS 0.000145596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642714 RMS 0.000131984 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= -1.61D-05 DEPred=-2.10D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 9.8859D-01 1.5216D-01 Trust test= 7.68D-01 RLast= 5.07D-02 DXMaxT set to 5.88D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00361 0.00390 0.00404 0.00509 0.00551 Eigenvalues --- 0.00595 0.01138 0.03418 0.03766 0.04199 Eigenvalues --- 0.04760 0.04861 0.05321 0.05590 0.05659 Eigenvalues --- 0.05670 0.05839 0.07603 0.08018 0.08889 Eigenvalues --- 0.12608 0.15267 0.15990 0.16000 0.16000 Eigenvalues --- 0.16015 0.16053 0.16169 0.16809 0.17352 Eigenvalues --- 0.19688 0.20479 0.23562 0.24818 0.27136 Eigenvalues --- 0.29115 0.29970 0.30870 0.32509 0.33873 Eigenvalues --- 0.33949 0.34024 0.34078 0.34149 0.34192 Eigenvalues --- 0.34201 0.34309 0.34440 0.34988 0.36457 Eigenvalues --- 0.37453 0.40692 0.50513 0.57792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.06743887D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81893 0.18461 -0.00353 Iteration 1 RMS(Cart)= 0.00504107 RMS(Int)= 0.00003706 Iteration 2 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00001 -0.00017 0.00032 0.00015 2.05964 R2 2.06226 -0.00004 -0.00019 0.00029 0.00011 2.06236 R3 2.05770 0.00005 -0.00020 0.00053 0.00033 2.05803 R4 2.86790 -0.00010 -0.00015 -0.00002 -0.00017 2.86773 R5 2.06538 -0.00010 -0.00016 0.00010 -0.00006 2.06532 R6 2.88383 -0.00006 0.00000 -0.00021 -0.00021 2.88362 R7 2.69866 0.00025 -0.00019 0.00087 0.00068 2.69934 R8 2.06380 -0.00004 -0.00018 0.00029 0.00011 2.06391 R9 2.06071 0.00002 -0.00016 0.00038 0.00021 2.06092 R10 2.87197 -0.00014 -0.00023 0.00016 -0.00007 2.87190 R11 2.06095 -0.00005 -0.00019 0.00027 0.00008 2.06103 R12 2.85902 -0.00016 -0.00022 0.00003 -0.00019 2.85883 R13 2.76710 0.00003 -0.00010 0.00021 0.00011 2.76721 R14 2.05638 0.00007 -0.00013 0.00040 0.00027 2.05664 R15 2.05802 -0.00001 -0.00014 0.00026 0.00011 2.05813 R16 2.05624 -0.00004 -0.00019 0.00030 0.00012 2.05635 R17 2.68990 0.00023 -0.00006 0.00053 0.00046 2.69036 R18 1.81795 0.00009 -0.00041 0.00099 0.00058 1.81852 R19 2.45364 0.00064 -0.00046 0.00176 0.00130 2.45494 A1 1.89492 0.00002 -0.00002 0.00021 0.00019 1.89511 A2 1.88209 -0.00006 0.00016 -0.00090 -0.00074 1.88135 A3 1.92273 -0.00003 0.00006 -0.00039 -0.00033 1.92240 A4 1.90262 -0.00001 0.00003 0.00009 0.00012 1.90274 A5 1.92952 -0.00001 -0.00023 0.00056 0.00034 1.92985 A6 1.93091 0.00009 0.00000 0.00040 0.00040 1.93132 A7 1.91798 -0.00002 -0.00005 0.00001 -0.00004 1.91793 A8 1.96178 -0.00001 0.00019 -0.00032 -0.00013 1.96164 A9 1.94617 0.00008 0.00021 -0.00007 0.00014 1.94630 A10 1.92587 0.00003 -0.00015 0.00049 0.00034 1.92621 A11 1.88385 -0.00006 -0.00048 0.00041 -0.00007 1.88379 A12 1.82505 -0.00004 0.00027 -0.00050 -0.00023 1.82482 A13 1.89233 0.00009 -0.00029 0.00034 0.00005 1.89237 A14 1.89653 0.00021 0.00046 0.00020 0.00067 1.89720 A15 2.02579 -0.00045 -0.00024 -0.00105 -0.00129 2.02450 A16 1.86223 -0.00006 -0.00003 0.00042 0.00038 1.86261 A17 1.89317 0.00013 -0.00006 0.00010 0.00004 1.89321 A18 1.88730 0.00011 0.00017 0.00010 0.00027 1.88756 A19 1.90823 0.00012 0.00008 0.00031 0.00039 1.90861 A20 2.03346 -0.00032 -0.00040 -0.00037 -0.00078 2.03269 A21 1.83519 0.00007 0.00039 -0.00080 -0.00041 1.83479 A22 1.92569 0.00009 0.00007 0.00028 0.00035 1.92604 A23 1.83800 -0.00007 -0.00014 0.00035 0.00021 1.83821 A24 1.91143 0.00012 0.00003 0.00027 0.00029 1.91173 A25 1.94291 -0.00010 -0.00006 -0.00040 -0.00047 1.94244 A26 1.91270 -0.00005 0.00004 -0.00041 -0.00037 1.91233 A27 1.91406 0.00001 0.00004 0.00004 0.00008 1.91414 A28 1.88304 0.00004 0.00000 -0.00007 -0.00006 1.88297 A29 1.90843 0.00006 0.00004 0.00030 0.00035 1.90877 A30 1.90207 0.00005 -0.00007 0.00056 0.00049 1.90256 A31 1.88926 0.00058 0.00032 0.00118 0.00150 1.89076 A32 1.77382 0.00034 0.00043 0.00080 0.00122 1.77504 A33 1.95891 0.00001 0.00061 -0.00136 -0.00075 1.95816 D1 -1.00350 -0.00001 0.00027 -0.00263 -0.00235 -1.00585 D2 1.14852 0.00001 0.00017 -0.00221 -0.00204 1.14648 D3 -3.09167 0.00002 0.00078 -0.00310 -0.00233 -3.09400 D4 -3.09792 -0.00002 0.00041 -0.00299 -0.00258 -3.10051 D5 -0.94591 0.00001 0.00031 -0.00257 -0.00227 -0.94818 D6 1.09709 0.00001 0.00091 -0.00347 -0.00256 1.09453 D7 1.07586 -0.00005 0.00052 -0.00374 -0.00322 1.07264 D8 -3.05531 -0.00003 0.00041 -0.00332 -0.00291 -3.05822 D9 -1.01231 -0.00002 0.00102 -0.00422 -0.00320 -1.01551 D10 1.44461 0.00005 -0.00244 -0.00074 -0.00318 1.44142 D11 -0.57308 -0.00004 -0.00249 -0.00153 -0.00402 -0.57710 D12 -2.70362 -0.00003 -0.00291 -0.00108 -0.00399 -2.70761 D13 -2.69099 0.00005 -0.00249 -0.00060 -0.00309 -2.69407 D14 1.57452 -0.00004 -0.00254 -0.00138 -0.00392 1.57060 D15 -0.55603 -0.00003 -0.00296 -0.00094 -0.00389 -0.55992 D16 -0.66934 -0.00002 -0.00297 -0.00016 -0.00313 -0.67247 D17 -2.68703 -0.00011 -0.00302 -0.00094 -0.00396 -2.69099 D18 1.46562 -0.00010 -0.00344 -0.00049 -0.00394 1.46168 D19 1.27901 -0.00002 -0.00012 -0.00056 -0.00067 1.27833 D20 -0.82924 -0.00001 0.00014 -0.00079 -0.00066 -0.82990 D21 -2.87993 0.00000 0.00040 -0.00130 -0.00090 -2.88083 D22 -3.11328 0.00006 0.00048 0.00028 0.00077 -3.11251 D23 -0.91573 0.00004 0.00034 0.00063 0.00097 -0.91476 D24 1.20404 0.00005 0.00042 0.00014 0.00055 1.20459 D25 -0.97876 -0.00004 -0.00011 0.00007 -0.00004 -0.97880 D26 1.21879 -0.00006 -0.00025 0.00041 0.00016 1.21894 D27 -2.94463 -0.00005 -0.00018 -0.00008 -0.00025 -2.94488 D28 1.03449 0.00001 -0.00009 0.00067 0.00057 1.03506 D29 -3.05115 -0.00001 -0.00024 0.00101 0.00077 -3.05038 D30 -0.93138 0.00000 -0.00016 0.00052 0.00036 -0.93102 D31 1.02696 -0.00004 -0.00053 -0.00129 -0.00182 1.02514 D32 -1.05468 0.00001 -0.00052 -0.00069 -0.00121 -1.05589 D33 3.14124 -0.00002 -0.00049 -0.00115 -0.00164 3.13960 D34 -3.06745 -0.00005 -0.00068 -0.00093 -0.00161 -3.06906 D35 1.13409 -0.00001 -0.00067 -0.00033 -0.00100 1.13309 D36 -0.95318 -0.00004 -0.00064 -0.00079 -0.00143 -0.95461 D37 -1.05205 -0.00001 -0.00079 -0.00019 -0.00098 -1.05304 D38 -3.13369 0.00004 -0.00078 0.00041 -0.00038 -3.13407 D39 1.06222 0.00000 -0.00075 -0.00005 -0.00080 1.06142 D40 2.87102 0.00014 -0.00057 0.00310 0.00253 2.87355 D41 0.85605 0.00001 -0.00077 0.00295 0.00218 0.85823 D42 -1.21457 -0.00012 -0.00079 0.00230 0.00151 -1.21306 D43 -1.91883 -0.00013 -0.00247 -0.01511 -0.01758 -1.93641 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.034299 0.001800 NO RMS Displacement 0.005050 0.001200 NO Predicted change in Energy=-4.053324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.569901 -2.513724 -0.424132 2 6 0 2.048446 -1.602378 -0.065855 3 1 0 2.427517 -1.781629 0.941733 4 1 0 2.886228 -1.384490 -0.726691 5 6 0 1.054571 -0.455586 -0.065508 6 1 0 0.651046 -0.312976 -1.071143 7 6 0 -0.077316 -0.667561 0.935699 8 1 0 0.271531 -0.355064 1.922359 9 1 0 -0.290335 -1.735101 1.001822 10 6 0 -1.378543 0.056972 0.633246 11 1 0 -2.097931 -0.145169 1.427689 12 6 0 -1.278490 1.545114 0.380112 13 1 0 -0.619378 1.759866 -0.458882 14 1 0 -0.870113 2.038345 1.261091 15 1 0 -2.267758 1.949030 0.174377 16 8 0 1.667894 0.769062 0.340048 17 8 0 2.498566 1.226942 -0.721641 18 1 0 3.377096 1.107665 -0.347447 19 8 0 -1.918057 -0.606682 -0.555361 20 8 0 -3.169570 -0.319322 -0.752310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089917 0.000000 3 H 1.771173 1.091356 0.000000 4 H 1.760519 1.089063 1.775324 0.000000 5 C 2.151769 1.517538 2.158218 2.157543 0.000000 6 H 2.471075 2.150788 3.060140 2.502564 1.092918 7 C 2.823258 2.529003 2.741418 3.472768 1.525948 8 H 3.442615 2.943844 2.764958 3.861842 2.138895 9 H 2.469833 2.574382 2.718914 3.633350 2.141290 10 C 4.052142 3.871232 4.238126 4.702713 2.582831 11 H 4.742604 4.641829 4.836717 5.569480 3.502037 12 C 5.023376 4.601532 5.011699 5.210803 3.105568 13 H 4.801846 4.310039 4.877241 4.716775 2.804474 14 H 5.432769 4.851148 5.056535 5.456846 3.418181 15 H 5.916251 5.594625 6.045847 6.203858 4.108235 16 O 3.371981 2.435838 2.728566 2.694449 1.428427 17 O 3.865684 2.938999 3.438511 2.640054 2.312257 18 H 4.047999 3.031327 3.303287 2.568193 2.813782 19 O 3.977422 4.118758 4.744028 4.869855 3.016504 20 O 5.233134 5.417116 6.027894 6.148815 4.281779 6 7 8 9 10 6 H 0.000000 7 C 2.164175 0.000000 8 H 3.017756 1.092175 0.000000 9 H 2.684366 1.090592 1.751452 0.000000 10 C 2.676011 1.519743 2.134088 2.128749 0.000000 11 H 3.718763 2.144256 2.429631 2.444719 1.090651 12 C 3.046596 2.578261 2.896854 3.481779 1.512829 13 H 2.507093 2.851507 3.307106 3.802199 2.160769 14 H 3.644441 2.838368 2.732953 3.826520 2.139750 15 H 3.897103 3.496312 3.848672 4.262358 2.140362 16 O 2.048474 2.337615 2.391066 3.247066 3.142263 17 O 2.430397 3.601539 3.801731 4.418369 4.270424 18 H 3.158054 4.090337 4.115353 4.832380 4.968080 19 O 2.636775 2.369661 3.316128 2.519450 1.464342 20 O 3.833902 3.540153 4.358476 3.656694 2.295461 11 12 13 14 15 11 H 0.000000 12 C 2.150804 0.000000 13 H 3.061769 1.088328 0.000000 14 H 2.510583 1.089116 1.760320 0.000000 15 H 2.446488 1.088176 1.775938 1.772664 0.000000 16 O 4.024950 3.047137 2.617555 2.983434 4.112072 17 O 5.256434 3.947309 3.174055 3.992192 4.903275 18 H 5.890384 4.732355 4.050875 4.635983 5.731019 19 O 2.043976 2.431950 2.701189 3.375478 2.680760 20 O 2.435392 2.886986 3.303423 3.860037 2.611022 16 17 18 19 20 16 O 0.000000 17 O 1.423676 0.000000 18 H 1.873145 0.962321 0.000000 19 O 3.943789 4.785016 5.569637 0.000000 20 O 5.077291 5.875342 6.712604 1.299096 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 1.538528 -2.540399 -0.437513 2 6 0 2.030217 -1.633196 -0.086596 3 1 0 2.413699 -1.812336 0.919341 4 1 0 2.866201 -1.428355 -0.753853 5 6 0 1.050089 -0.474634 -0.085162 6 1 0 0.641732 -0.331832 -1.088817 7 6 0 -0.077679 -0.668492 0.924331 8 1 0 0.281299 -0.355658 1.907243 9 1 0 -0.302955 -1.733099 0.996810 10 6 0 -1.372136 0.070126 0.626935 11 1 0 -2.088676 -0.119770 1.426953 12 6 0 -1.256029 1.555791 0.366221 13 1 0 -0.599900 1.758811 -0.478016 14 1 0 -0.836064 2.048148 1.242228 15 1 0 -2.241741 1.970537 0.165014 16 8 0 1.680583 0.744453 0.310699 17 8 0 2.509697 1.187513 -0.758470 18 1 0 3.389169 1.059477 -0.389421 19 8 0 -1.927262 -0.592486 -0.555047 20 8 0 -3.176526 -0.291116 -0.745225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7011881 0.8970008 0.7832431 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 497.0986153025 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 = 497.0865241819 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r031.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001126 -0.000074 -0.000027 Ang= -0.13 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) = -497.864676316 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 0.000005400 0.000028291 0.000020493 2 6 0.000047619 0.000035831 -0.000060490 3 1 -0.000044411 0.000033885 -0.000071152 4 1 -0.000052570 0.000011997 0.000055555 5 6 0.000131754 -0.000083365 0.000021817 6 1 0.000048463 0.000019318 0.000058978 7 6 0.000028267 -0.000006923 0.000094406 8 1 0.000011999 -0.000031304 -0.000079363 9 1 -0.000008712 0.000080241 0.000002386 10 6 -0.000001915 0.000027875 -0.000062957 11 1 0.000039706 0.000000009 -0.000078625 12 6 -0.000030022 0.000034513 0.000003913 13 1 -0.000028112 -0.000016787 0.000061221 14 1 -0.000016266 -0.000031548 -0.000045970 15 1 0.000074232 -0.000038075 0.000018675 16 8 0.000002508 0.000020606 0.000064361 17 8 0.000174338 -0.000069372 -0.000008298 18 1 -0.000268494 -0.000036009 -0.000040591 19 8 -0.000079276 0.000059085 0.000118076 20 8 -0.000034507 -0.000038266 -0.000072434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268494 RMS 0.000065056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314966 RMS 0.000061559 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.65D-06 DEPred=-4.05D-06 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 9.8859D-01 6.9760D-02 Trust test= 6.54D-01 RLast= 2.33D-02 DXMaxT set to 5.88D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00390 0.00395 0.00506 0.00557 Eigenvalues --- 0.00653 0.01131 0.03421 0.03776 0.04191 Eigenvalues --- 0.04748 0.05174 0.05311 0.05593 0.05640 Eigenvalues --- 0.05683 0.05827 0.07587 0.08009 0.08882 Eigenvalues --- 0.12700 0.15712 0.15956 0.16000 0.16010 Eigenvalues --- 0.16017 0.16042 0.16338 0.16788 0.17303 Eigenvalues --- 0.19658 0.20552 0.24273 0.25777 0.27681 Eigenvalues --- 0.29430 0.30019 0.30819 0.33428 0.33941 Eigenvalues --- 0.33960 0.34025 0.34100 0.34163 0.34200 Eigenvalues --- 0.34231 0.34311 0.34781 0.35285 0.35957 Eigenvalues --- 0.37464 0.42179 0.50920 0.55813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.33244608D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70207 0.23873 0.06482 -0.00562 Iteration 1 RMS(Cart)= 0.00145476 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 -0.00003 -0.00009 0.00002 -0.00008 2.05957 R2 2.06236 -0.00009 -0.00009 -0.00011 -0.00020 2.06217 R3 2.05803 -0.00007 -0.00016 0.00001 -0.00014 2.05789 R4 2.86773 -0.00011 0.00002 -0.00032 -0.00030 2.86743 R5 2.06532 -0.00007 -0.00003 -0.00015 -0.00017 2.06514 R6 2.88362 0.00001 0.00007 -0.00004 0.00003 2.88365 R7 2.69934 -0.00011 -0.00026 0.00014 -0.00012 2.69921 R8 2.06391 -0.00008 -0.00009 -0.00008 -0.00017 2.06374 R9 2.06092 -0.00008 -0.00011 -0.00005 -0.00016 2.06076 R10 2.87190 0.00007 -0.00006 0.00024 0.00018 2.87208 R11 2.06103 -0.00008 -0.00008 -0.00011 -0.00019 2.06084 R12 2.85883 -0.00006 0.00000 -0.00018 -0.00018 2.85866 R13 2.76721 0.00000 -0.00007 0.00008 0.00002 2.76722 R14 2.05664 -0.00007 -0.00011 -0.00003 -0.00014 2.05650 R15 2.05813 -0.00006 -0.00008 -0.00005 -0.00012 2.05801 R16 2.05635 -0.00009 -0.00009 -0.00009 -0.00018 2.05617 R17 2.69036 -0.00005 -0.00019 0.00020 0.00002 2.69038 R18 1.81852 -0.00026 -0.00030 -0.00005 -0.00035 1.81818 R19 2.45494 0.00004 -0.00054 0.00065 0.00011 2.45505 A1 1.89511 0.00001 -0.00006 0.00013 0.00006 1.89517 A2 1.88135 0.00002 0.00026 -0.00012 0.00014 1.88149 A3 1.92240 0.00000 0.00012 -0.00008 0.00004 1.92244 A4 1.90274 0.00002 -0.00003 0.00005 0.00002 1.90276 A5 1.92985 -0.00004 -0.00017 -0.00003 -0.00020 1.92965 A6 1.93132 -0.00002 -0.00011 0.00005 -0.00006 1.93126 A7 1.91793 -0.00002 -0.00001 -0.00015 -0.00016 1.91778 A8 1.96164 0.00008 0.00011 0.00030 0.00041 1.96205 A9 1.94630 -0.00005 0.00005 -0.00020 -0.00016 1.94615 A10 1.92621 -0.00002 -0.00015 0.00019 0.00004 1.92625 A11 1.88379 -0.00001 -0.00015 -0.00026 -0.00041 1.88338 A12 1.82482 0.00001 0.00014 0.00011 0.00026 1.82508 A13 1.89237 -0.00004 -0.00011 -0.00011 -0.00022 1.89215 A14 1.89720 0.00001 -0.00003 0.00016 0.00013 1.89733 A15 2.02450 0.00004 0.00029 -0.00021 0.00007 2.02458 A16 1.86261 0.00001 -0.00012 0.00010 -0.00003 1.86259 A17 1.89321 0.00002 -0.00005 0.00030 0.00025 1.89346 A18 1.88756 -0.00004 -0.00001 -0.00020 -0.00021 1.88736 A19 1.90861 0.00000 -0.00008 0.00000 -0.00009 1.90853 A20 2.03269 -0.00003 0.00007 -0.00010 -0.00003 2.03266 A21 1.83479 0.00003 0.00025 0.00007 0.00032 1.83510 A22 1.92604 0.00001 -0.00008 -0.00001 -0.00009 1.92595 A23 1.83821 -0.00003 -0.00009 -0.00030 -0.00039 1.83782 A24 1.91173 0.00002 -0.00007 0.00032 0.00025 1.91198 A25 1.94244 0.00000 0.00012 -0.00016 -0.00004 1.94240 A26 1.91233 -0.00001 0.00013 -0.00021 -0.00008 1.91225 A27 1.91414 -0.00001 0.00000 -0.00002 -0.00002 1.91412 A28 1.88297 0.00000 0.00002 -0.00005 -0.00004 1.88293 A29 1.90877 0.00001 -0.00010 0.00023 0.00013 1.90890 A30 1.90256 0.00001 -0.00017 0.00022 0.00005 1.90262 A31 1.89076 -0.00031 -0.00033 -0.00031 -0.00064 1.89012 A32 1.77504 -0.00016 -0.00020 -0.00026 -0.00046 1.77457 A33 1.95816 0.00020 0.00044 0.00017 0.00061 1.95877 D1 -1.00585 -0.00003 0.00078 -0.00095 -0.00017 -1.00602 D2 1.14648 -0.00001 0.00066 -0.00061 0.00005 1.14653 D3 -3.09400 0.00002 0.00095 -0.00040 0.00054 -3.09345 D4 -3.10051 -0.00002 0.00089 -0.00104 -0.00015 -3.10065 D5 -0.94818 -0.00001 0.00077 -0.00070 0.00008 -0.94810 D6 1.09453 0.00003 0.00106 -0.00049 0.00057 1.09510 D7 1.07264 -0.00001 0.00112 -0.00112 -0.00001 1.07263 D8 -3.05822 0.00001 0.00100 -0.00078 0.00022 -3.05800 D9 -1.01551 0.00004 0.00128 -0.00057 0.00071 -1.01480 D10 1.44142 -0.00002 -0.00002 0.00005 0.00003 1.44145 D11 -0.57710 -0.00001 0.00020 -0.00009 0.00011 -0.57699 D12 -2.70761 0.00001 0.00003 0.00020 0.00023 -2.70738 D13 -2.69407 0.00000 -0.00006 0.00020 0.00015 -2.69393 D14 1.57060 0.00001 0.00016 0.00006 0.00023 1.57082 D15 -0.55992 0.00002 -0.00001 0.00036 0.00035 -0.55957 D16 -0.67247 -0.00001 -0.00023 0.00005 -0.00017 -0.67265 D17 -2.69099 0.00000 -0.00001 -0.00009 -0.00009 -2.69108 D18 1.46168 0.00001 -0.00018 0.00021 0.00003 1.46171 D19 1.27833 -0.00005 0.00016 -0.00100 -0.00084 1.27749 D20 -0.82990 0.00001 0.00023 -0.00052 -0.00029 -0.83019 D21 -2.88083 0.00002 0.00041 -0.00068 -0.00027 -2.88110 D22 -3.11251 0.00000 -0.00003 -0.00028 -0.00031 -3.11282 D23 -0.91476 -0.00001 -0.00015 -0.00038 -0.00053 -0.91529 D24 1.20459 0.00002 -0.00001 0.00003 0.00002 1.20461 D25 -0.97880 -0.00001 -0.00002 -0.00034 -0.00036 -0.97916 D26 1.21894 -0.00002 -0.00013 -0.00044 -0.00057 1.21837 D27 -2.94488 0.00001 0.00001 -0.00003 -0.00003 -2.94491 D28 1.03506 -0.00001 -0.00019 -0.00018 -0.00037 1.03469 D29 -3.05038 -0.00002 -0.00031 -0.00027 -0.00058 -3.05096 D30 -0.93102 0.00001 -0.00017 0.00013 -0.00004 -0.93106 D31 1.02514 0.00001 0.00035 -0.00055 -0.00020 1.02494 D32 -1.05589 0.00002 0.00018 -0.00025 -0.00007 -1.05596 D33 3.13960 0.00002 0.00031 -0.00038 -0.00007 3.13952 D34 -3.06906 0.00000 0.00023 -0.00065 -0.00042 -3.06948 D35 1.13309 0.00000 0.00006 -0.00035 -0.00029 1.13280 D36 -0.95461 0.00000 0.00019 -0.00048 -0.00029 -0.95490 D37 -1.05304 -0.00003 0.00004 -0.00083 -0.00079 -1.05383 D38 -3.13407 -0.00002 -0.00014 -0.00053 -0.00066 -3.13473 D39 1.06142 -0.00002 -0.00001 -0.00066 -0.00067 1.06075 D40 2.87355 0.00000 -0.00088 0.00068 -0.00021 2.87335 D41 0.85823 0.00000 -0.00086 0.00078 -0.00008 0.85815 D42 -1.21306 0.00000 -0.00068 0.00079 0.00011 -1.21295 D43 -1.93641 0.00007 0.00478 0.00145 0.00623 -1.93018 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.011560 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-6.963408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.570787 -2.512810 -0.424398 2 6 0 2.048946 -1.601442 -0.065789 3 1 0 2.427823 -1.780748 0.941750 4 1 0 2.886705 -1.382937 -0.726326 5 6 0 1.054794 -0.455099 -0.065122 6 1 0 0.651558 -0.312306 -1.070746 7 6 0 -0.077320 -0.667216 0.935820 8 1 0 0.271467 -0.354732 1.922406 9 1 0 -0.290315 -1.734673 1.001971 10 6 0 -1.378739 0.057041 0.633042 11 1 0 -2.098215 -0.145512 1.427161 12 6 0 -1.279042 1.545221 0.380561 13 1 0 -0.619495 1.760463 -0.457867 14 1 0 -0.871308 2.038131 1.261936 15 1 0 -2.268251 1.948842 0.174478 16 8 0 1.668012 0.769595 0.340223 17 8 0 2.498858 1.226354 -0.721825 18 1 0 3.377170 1.101548 -0.349400 19 8 0 -1.918239 -0.606542 -0.555621 20 8 0 -3.169895 -0.319866 -0.753048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089876 0.000000 3 H 1.771097 1.091253 0.000000 4 H 1.760515 1.088987 1.775191 0.000000 5 C 2.151627 1.517379 2.157856 2.157307 0.000000 6 H 2.470823 2.150466 3.059669 2.502151 1.092826 7 C 2.823591 2.529231 2.741483 3.472813 1.525962 8 H 3.442822 2.943915 2.764973 3.861665 2.138677 9 H 2.470572 2.574879 2.719195 3.633756 2.141334 10 C 4.052409 3.871428 4.238240 4.702705 2.582984 11 H 4.742778 4.641937 4.836800 5.569394 3.502031 12 C 5.023654 4.601763 5.011771 5.210831 3.105915 13 H 4.802012 4.310070 4.877012 4.716617 2.804676 14 H 5.433104 4.851518 5.056740 5.457065 3.418648 15 H 5.916351 5.594679 6.045797 6.203691 4.108403 16 O 3.371688 2.435523 2.728259 2.693721 1.428361 17 O 3.864082 2.937556 3.437324 2.637963 2.311680 18 H 4.041315 3.025024 3.297872 2.560331 2.810230 19 O 3.977987 4.119262 4.744379 4.870259 3.017027 20 O 5.233649 5.417663 6.028347 6.149247 4.282468 6 7 8 9 10 6 H 0.000000 7 C 2.164147 0.000000 8 H 3.017487 1.092085 0.000000 9 H 2.684475 1.090508 1.751296 0.000000 10 C 2.676083 1.519840 2.134290 2.128618 0.000000 11 H 3.718684 2.144203 2.429904 2.444324 1.090550 12 C 3.046952 2.578241 2.896755 3.481585 1.512735 13 H 2.507502 2.851305 3.306594 3.802033 2.160597 14 H 3.644871 2.838251 2.732755 3.826119 2.139559 15 H 3.897263 3.496224 3.848620 4.262072 2.140193 16 O 2.048052 2.337807 2.391182 3.247200 3.142637 17 O 2.429349 3.601401 3.801718 4.417990 4.270681 18 H 3.154090 4.088254 4.114273 4.829161 4.967380 19 O 2.637383 2.370034 3.316450 2.519704 1.464351 20 O 3.834644 3.540756 4.359157 3.657014 2.295985 11 12 13 14 15 11 H 0.000000 12 C 2.150581 0.000000 13 H 3.061484 1.088252 0.000000 14 H 2.510159 1.089050 1.760180 0.000000 15 H 2.446313 1.088078 1.775878 1.772565 0.000000 16 O 4.025335 3.047679 2.617528 2.984441 4.112452 17 O 5.256733 3.948349 3.174755 3.994034 4.904149 18 H 5.889921 4.733920 4.052070 4.639306 5.732638 19 O 2.043616 2.432097 2.701667 3.375482 2.680587 20 O 2.435613 2.887724 3.304458 3.860546 2.611572 16 17 18 19 20 16 O 0.000000 17 O 1.423685 0.000000 18 H 1.872697 0.962138 0.000000 19 O 3.944298 4.785173 5.567896 0.000000 20 O 5.078140 5.875928 6.711737 1.299155 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 1.539475 -2.539689 -0.437002 2 6 0 2.030777 -1.632331 -0.086071 3 1 0 2.414119 -1.811188 0.919857 4 1 0 2.866707 -1.427068 -0.753140 5 6 0 1.050339 -0.474239 -0.084638 6 1 0 0.642218 -0.331592 -1.088311 7 6 0 -0.077603 -0.667936 0.924713 8 1 0 0.281357 -0.354788 1.907431 9 1 0 -0.302823 -1.732443 0.997576 10 6 0 -1.372291 0.070276 0.626821 11 1 0 -2.088880 -0.119791 1.426616 12 6 0 -1.256586 1.555905 0.366273 13 1 0 -0.600062 1.759154 -0.477503 14 1 0 -0.837234 2.048245 1.242500 15 1 0 -2.242266 1.970263 0.164636 16 8 0 1.680716 0.745040 0.310583 17 8 0 2.509922 1.186649 -0.759127 18 1 0 3.389121 1.053220 -0.391822 19 8 0 -1.927448 -0.592664 -0.554973 20 8 0 -3.176882 -0.292072 -0.745660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7018788 0.8967246 0.7831640 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 497.0949443973 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 = 497.0828515874 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r031.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000008 -0.000043 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864677005 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.000007579 0.000006790 0.000009235 2 6 0.000005575 -0.000003911 -0.000006990 3 1 -0.000006683 0.000000192 -0.000010579 4 1 -0.000021239 -0.000007495 0.000013505 5 6 -0.000000624 -0.000041479 -0.000001944 6 1 -0.000002477 0.000005173 0.000008103 7 6 0.000005560 -0.000014553 -0.000006792 8 1 -0.000009093 0.000000171 -0.000019446 9 1 0.000001701 0.000017775 0.000000735 10 6 -0.000051263 0.000018612 -0.000022897 11 1 0.000012058 -0.000001070 -0.000000012 12 6 -0.000006405 0.000004494 -0.000015590 13 1 -0.000005034 0.000002241 0.000015542 14 1 -0.000004240 -0.000007717 -0.000009569 15 1 0.000019993 -0.000004710 0.000004157 16 8 0.000015860 0.000025286 -0.000010537 17 8 0.000043151 -0.000011765 0.000044222 18 1 -0.000051442 0.000009748 -0.000025920 19 8 -0.000022408 0.000004920 0.000010976 20 8 0.000069431 -0.000002701 0.000023801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069431 RMS 0.000019691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071327 RMS 0.000014346 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= -6.89D-07 DEPred=-6.96D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 6.87D-03 DXMaxT set to 5.88D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00384 0.00392 0.00505 0.00554 Eigenvalues --- 0.00659 0.01144 0.03418 0.03771 0.04199 Eigenvalues --- 0.04748 0.05165 0.05289 0.05582 0.05625 Eigenvalues --- 0.05672 0.05830 0.07634 0.08000 0.08886 Eigenvalues --- 0.12661 0.15635 0.15975 0.15995 0.16008 Eigenvalues --- 0.16019 0.16088 0.16453 0.16856 0.17317 Eigenvalues --- 0.19632 0.20558 0.24841 0.25642 0.28718 Eigenvalues --- 0.29912 0.30291 0.30650 0.33258 0.33864 Eigenvalues --- 0.33965 0.34006 0.34050 0.34159 0.34184 Eigenvalues --- 0.34202 0.34297 0.34503 0.35294 0.35786 Eigenvalues --- 0.37248 0.42886 0.51464 0.57253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.26523453D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88452 0.07396 0.02450 0.01401 0.00300 Iteration 1 RMS(Cart)= 0.00024195 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00001 -0.00002 -0.00002 -0.00004 2.05953 R2 2.06217 -0.00001 0.00000 -0.00004 -0.00004 2.06213 R3 2.05789 -0.00002 -0.00002 -0.00005 -0.00007 2.05782 R4 2.86743 -0.00001 0.00001 -0.00004 -0.00003 2.86740 R5 2.06514 -0.00001 0.00000 -0.00002 -0.00002 2.06512 R6 2.88365 -0.00002 0.00000 -0.00004 -0.00004 2.88361 R7 2.69921 0.00003 -0.00003 0.00008 0.00005 2.69926 R8 2.06374 -0.00002 0.00000 -0.00006 -0.00006 2.06368 R9 2.06076 -0.00002 -0.00001 -0.00004 -0.00005 2.06071 R10 2.87208 -0.00001 -0.00004 0.00003 -0.00001 2.87208 R11 2.06084 -0.00001 -0.00001 -0.00002 -0.00003 2.06081 R12 2.85866 -0.00001 0.00000 -0.00002 -0.00003 2.85863 R13 2.76722 -0.00005 -0.00001 -0.00012 -0.00013 2.76709 R14 2.05650 -0.00002 -0.00001 -0.00003 -0.00005 2.05645 R15 2.05801 -0.00001 -0.00001 -0.00003 -0.00004 2.05797 R16 2.05617 -0.00002 0.00000 -0.00006 -0.00006 2.05611 R17 2.69038 -0.00002 -0.00001 -0.00007 -0.00008 2.69029 R18 1.81818 -0.00006 -0.00003 -0.00009 -0.00012 1.81806 R19 2.45505 -0.00007 -0.00011 0.00000 -0.00011 2.45494 A1 1.89517 0.00000 -0.00002 -0.00001 -0.00003 1.89515 A2 1.88149 0.00000 0.00004 -0.00005 -0.00001 1.88148 A3 1.92244 0.00001 0.00001 0.00002 0.00004 1.92247 A4 1.90276 0.00000 0.00000 0.00002 0.00001 1.90278 A5 1.92965 0.00000 -0.00001 0.00000 -0.00002 1.92963 A6 1.93126 0.00000 -0.00002 0.00002 0.00000 1.93126 A7 1.91778 0.00000 0.00002 0.00002 0.00003 1.91781 A8 1.96205 0.00000 -0.00003 0.00007 0.00004 1.96209 A9 1.94615 0.00001 0.00002 0.00006 0.00008 1.94623 A10 1.92625 0.00000 -0.00003 -0.00003 -0.00006 1.92619 A11 1.88338 0.00000 0.00001 -0.00006 -0.00005 1.88333 A12 1.82508 -0.00001 0.00002 -0.00007 -0.00005 1.82503 A13 1.89215 0.00000 0.00000 -0.00001 -0.00001 1.89214 A14 1.89733 0.00000 -0.00001 0.00004 0.00002 1.89735 A15 2.02458 0.00000 0.00004 -0.00003 0.00000 2.02458 A16 1.86259 0.00000 -0.00002 0.00003 0.00001 1.86260 A17 1.89346 0.00000 -0.00002 0.00000 -0.00002 1.89344 A18 1.88736 0.00000 0.00001 -0.00002 -0.00001 1.88735 A19 1.90853 0.00000 0.00000 -0.00004 -0.00005 1.90848 A20 2.03266 0.00001 0.00002 -0.00002 0.00000 2.03266 A21 1.83510 -0.00002 0.00002 -0.00015 -0.00013 1.83497 A22 1.92595 0.00000 0.00000 0.00003 0.00003 1.92598 A23 1.83782 0.00001 0.00001 0.00004 0.00005 1.83787 A24 1.91198 0.00001 -0.00005 0.00014 0.00009 1.91207 A25 1.94240 0.00001 0.00002 0.00003 0.00005 1.94245 A26 1.91225 -0.00001 0.00003 -0.00009 -0.00007 1.91218 A27 1.91412 0.00000 -0.00001 0.00003 0.00003 1.91415 A28 1.88293 0.00000 0.00001 -0.00005 -0.00004 1.88290 A29 1.90890 0.00000 -0.00002 0.00004 0.00003 1.90893 A30 1.90262 0.00000 -0.00003 0.00002 -0.00001 1.90261 A31 1.89012 0.00002 0.00003 0.00002 0.00005 1.89018 A32 1.77457 0.00001 0.00003 0.00002 0.00005 1.77463 A33 1.95877 -0.00004 0.00000 -0.00011 -0.00010 1.95867 D1 -1.00602 0.00000 0.00015 -0.00039 -0.00024 -1.00625 D2 1.14653 0.00000 0.00010 -0.00036 -0.00026 1.14627 D3 -3.09345 -0.00001 0.00011 -0.00035 -0.00025 -3.09370 D4 -3.10065 0.00000 0.00017 -0.00038 -0.00021 -3.10087 D5 -0.94810 0.00000 0.00012 -0.00035 -0.00024 -0.94834 D6 1.09510 0.00000 0.00013 -0.00035 -0.00022 1.09487 D7 1.07263 0.00000 0.00019 -0.00041 -0.00022 1.07241 D8 -3.05800 0.00000 0.00014 -0.00038 -0.00025 -3.05825 D9 -1.01480 0.00000 0.00015 -0.00038 -0.00023 -1.01504 D10 1.44145 0.00000 0.00003 0.00029 0.00032 1.44177 D11 -0.57699 0.00000 0.00005 0.00024 0.00029 -0.57669 D12 -2.70738 0.00000 0.00002 0.00027 0.00028 -2.70709 D13 -2.69393 0.00001 0.00000 0.00035 0.00035 -2.69358 D14 1.57082 0.00000 0.00003 0.00029 0.00032 1.57114 D15 -0.55957 0.00000 -0.00001 0.00032 0.00031 -0.55926 D16 -0.67265 0.00000 0.00001 0.00022 0.00023 -0.67241 D17 -2.69108 -0.00001 0.00004 0.00017 0.00021 -2.69087 D18 1.46171 -0.00001 0.00000 0.00020 0.00020 1.46191 D19 1.27749 0.00001 0.00012 0.00011 0.00023 1.27772 D20 -0.83019 0.00000 0.00008 0.00010 0.00017 -0.83002 D21 -2.88110 0.00001 0.00010 0.00019 0.00029 -2.88082 D22 -3.11282 0.00000 0.00002 -0.00021 -0.00018 -3.11301 D23 -0.91529 0.00000 0.00004 -0.00022 -0.00018 -0.91547 D24 1.20461 0.00000 0.00000 -0.00016 -0.00015 1.20446 D25 -0.97916 0.00000 0.00003 -0.00024 -0.00021 -0.97937 D26 1.21837 0.00000 0.00004 -0.00025 -0.00021 1.21816 D27 -2.94491 0.00000 0.00001 -0.00019 -0.00018 -2.94509 D28 1.03469 0.00000 0.00000 -0.00021 -0.00021 1.03449 D29 -3.05096 0.00000 0.00001 -0.00022 -0.00021 -3.05117 D30 -0.93106 0.00000 -0.00002 -0.00016 -0.00018 -0.93124 D31 1.02494 -0.00001 0.00006 -0.00030 -0.00024 1.02470 D32 -1.05596 -0.00001 0.00002 -0.00021 -0.00019 -1.05615 D33 3.13952 0.00000 0.00005 -0.00020 -0.00015 3.13937 D34 -3.06948 -0.00001 0.00007 -0.00035 -0.00028 -3.06976 D35 1.13280 0.00000 0.00003 -0.00025 -0.00023 1.13257 D36 -0.95490 0.00000 0.00006 -0.00025 -0.00019 -0.95509 D37 -1.05383 0.00001 0.00006 -0.00020 -0.00015 -1.05397 D38 -3.13473 0.00001 0.00001 -0.00011 -0.00009 -3.13483 D39 1.06075 0.00001 0.00004 -0.00010 -0.00006 1.06069 D40 2.87335 0.00000 -0.00018 0.00040 0.00022 2.87357 D41 0.85815 0.00001 -0.00019 0.00050 0.00031 0.85846 D42 -1.21295 0.00000 -0.00017 0.00037 0.00020 -1.21275 D43 -1.93018 0.00000 -0.00048 0.00043 -0.00005 -1.93023 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-3.318689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R3 R(2,4) 1.089 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4284 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5198 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4644 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4237 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = -0.0001 ! ! R19 R(19,20) 1.2992 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5854 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8014 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1475 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0202 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5608 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6531 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8805 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.4174 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.5061 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.3659 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9096 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5692 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.4124 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.709 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.9996 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7183 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4875 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1375 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.3506 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.4628 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.1437 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.349 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2993 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.5484 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.2911 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5638 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.6712 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8842 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.372 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0119 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2961 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6756 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2292 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.6406 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.6916 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.2419 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.6544 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.3221 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.7444 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.4573 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.2105 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.1439 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 82.589 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -33.0589 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.1214 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -154.3506 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 90.0016 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -32.061 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -38.5398 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -154.1876 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 83.7498 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.1949 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.5664 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.075 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -178.3517 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -52.4424 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 69.0191 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -56.1018 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.8075 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -168.7309 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 59.2836 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -174.8071 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -53.3456 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 58.725 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -60.5022 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.8814 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.8681 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.9047 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -54.7116 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -60.3798 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -179.607 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 60.7766 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 164.6306 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 49.1684 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -69.4971 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.570787 -2.512810 -0.424398 2 6 0 2.048946 -1.601442 -0.065789 3 1 0 2.427823 -1.780748 0.941750 4 1 0 2.886705 -1.382937 -0.726326 5 6 0 1.054794 -0.455099 -0.065122 6 1 0 0.651558 -0.312306 -1.070746 7 6 0 -0.077320 -0.667216 0.935820 8 1 0 0.271467 -0.354732 1.922406 9 1 0 -0.290315 -1.734673 1.001971 10 6 0 -1.378739 0.057041 0.633042 11 1 0 -2.098215 -0.145512 1.427161 12 6 0 -1.279042 1.545221 0.380561 13 1 0 -0.619495 1.760463 -0.457867 14 1 0 -0.871308 2.038131 1.261936 15 1 0 -2.268251 1.948842 0.174478 16 8 0 1.668012 0.769595 0.340223 17 8 0 2.498858 1.226354 -0.721825 18 1 0 3.377170 1.101548 -0.349400 19 8 0 -1.918239 -0.606542 -0.555621 20 8 0 -3.169895 -0.319866 -0.753048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089876 0.000000 3 H 1.771097 1.091253 0.000000 4 H 1.760515 1.088987 1.775191 0.000000 5 C 2.151627 1.517379 2.157856 2.157307 0.000000 6 H 2.470823 2.150466 3.059669 2.502151 1.092826 7 C 2.823591 2.529231 2.741483 3.472813 1.525962 8 H 3.442822 2.943915 2.764973 3.861665 2.138677 9 H 2.470572 2.574879 2.719195 3.633756 2.141334 10 C 4.052409 3.871428 4.238240 4.702705 2.582984 11 H 4.742778 4.641937 4.836800 5.569394 3.502031 12 C 5.023654 4.601763 5.011771 5.210831 3.105915 13 H 4.802012 4.310070 4.877012 4.716617 2.804676 14 H 5.433104 4.851518 5.056740 5.457065 3.418648 15 H 5.916351 5.594679 6.045797 6.203691 4.108403 16 O 3.371688 2.435523 2.728259 2.693721 1.428361 17 O 3.864082 2.937556 3.437324 2.637963 2.311680 18 H 4.041315 3.025024 3.297872 2.560331 2.810230 19 O 3.977987 4.119262 4.744379 4.870259 3.017027 20 O 5.233649 5.417663 6.028347 6.149247 4.282468 6 7 8 9 10 6 H 0.000000 7 C 2.164147 0.000000 8 H 3.017487 1.092085 0.000000 9 H 2.684475 1.090508 1.751296 0.000000 10 C 2.676083 1.519840 2.134290 2.128618 0.000000 11 H 3.718684 2.144203 2.429904 2.444324 1.090550 12 C 3.046952 2.578241 2.896755 3.481585 1.512735 13 H 2.507502 2.851305 3.306594 3.802033 2.160597 14 H 3.644871 2.838251 2.732755 3.826119 2.139559 15 H 3.897263 3.496224 3.848620 4.262072 2.140193 16 O 2.048052 2.337807 2.391182 3.247200 3.142637 17 O 2.429349 3.601401 3.801718 4.417990 4.270681 18 H 3.154090 4.088254 4.114273 4.829161 4.967380 19 O 2.637383 2.370034 3.316450 2.519704 1.464351 20 O 3.834644 3.540756 4.359157 3.657014 2.295985 11 12 13 14 15 11 H 0.000000 12 C 2.150581 0.000000 13 H 3.061484 1.088252 0.000000 14 H 2.510159 1.089050 1.760180 0.000000 15 H 2.446313 1.088078 1.775878 1.772565 0.000000 16 O 4.025335 3.047679 2.617528 2.984441 4.112452 17 O 5.256733 3.948349 3.174755 3.994034 4.904149 18 H 5.889921 4.733920 4.052070 4.639306 5.732638 19 O 2.043616 2.432097 2.701667 3.375482 2.680587 20 O 2.435613 2.887724 3.304458 3.860546 2.611572 16 17 18 19 20 16 O 0.000000 17 O 1.423685 0.000000 18 H 1.872697 0.962138 0.000000 19 O 3.944298 4.785173 5.567896 0.000000 20 O 5.078140 5.875928 6.711737 1.299155 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 1.539475 -2.539689 -0.437002 2 6 0 2.030777 -1.632331 -0.086071 3 1 0 2.414119 -1.811188 0.919857 4 1 0 2.866707 -1.427068 -0.753140 5 6 0 1.050339 -0.474239 -0.084638 6 1 0 0.642218 -0.331592 -1.088311 7 6 0 -0.077603 -0.667936 0.924713 8 1 0 0.281357 -0.354788 1.907431 9 1 0 -0.302823 -1.732443 0.997576 10 6 0 -1.372291 0.070276 0.626821 11 1 0 -2.088880 -0.119791 1.426616 12 6 0 -1.256586 1.555905 0.366273 13 1 0 -0.600062 1.759154 -0.477503 14 1 0 -0.837234 2.048245 1.242500 15 1 0 -2.242266 1.970263 0.164636 16 8 0 1.680716 0.745040 0.310583 17 8 0 2.509922 1.186649 -0.759127 18 1 0 3.389121 1.053220 -0.391822 19 8 0 -1.927448 -0.592664 -0.554973 20 8 0 -3.176882 -0.292072 -0.745660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7018788 0.8967246 0.7831640 ********************************************************************** 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 -- -19.36956 -19.31943 -19.31881 -19.31702 -10.35798 Alpha occ. eigenvalues -- -10.35198 -10.30561 -10.28628 -10.28179 -1.30509 Alpha occ. eigenvalues -- -1.24368 -1.03113 -0.99013 -0.88563 -0.85473 Alpha occ. eigenvalues -- -0.80442 -0.72426 -0.68278 -0.64808 -0.61951 Alpha occ. eigenvalues -- -0.59599 -0.59098 -0.56572 -0.56165 -0.52977 Alpha occ. eigenvalues -- -0.52013 -0.49557 -0.48389 -0.47859 -0.47611 Alpha occ. eigenvalues -- -0.46365 -0.44318 -0.42317 -0.40058 -0.36489 Alpha occ. eigenvalues -- -0.36286 -0.35815 Alpha virt. eigenvalues -- 0.02678 0.03319 0.03804 0.04342 0.05174 Alpha virt. eigenvalues -- 0.05612 0.05731 0.06191 0.07451 0.07878 Alpha virt. eigenvalues -- 0.08120 0.09457 0.10471 0.10965 0.11188 Alpha virt. eigenvalues -- 0.11405 0.12029 0.12218 0.12803 0.13368 Alpha virt. eigenvalues -- 0.13443 0.13856 0.14025 0.14854 0.15207 Alpha virt. eigenvalues -- 0.15596 0.15921 0.16419 0.17059 0.18392 Alpha virt. eigenvalues -- 0.18495 0.18696 0.19713 0.19931 0.20194 Alpha virt. eigenvalues -- 0.20957 0.21426 0.21726 0.22224 0.22727 Alpha virt. eigenvalues -- 0.23639 0.23967 0.24433 0.24841 0.25718 Alpha virt. eigenvalues -- 0.25838 0.26168 0.27013 0.27457 0.27650 Alpha virt. eigenvalues -- 0.28044 0.28368 0.29174 0.29573 0.30580 Alpha virt. eigenvalues -- 0.31724 0.32359 0.32649 0.32867 0.33218 Alpha virt. eigenvalues -- 0.34127 0.34309 0.34730 0.35134 0.35637 Alpha virt. eigenvalues -- 0.36211 0.36749 0.37092 0.37510 0.38010 Alpha virt. eigenvalues -- 0.38694 0.39060 0.39433 0.39767 0.40286 Alpha virt. eigenvalues -- 0.40435 0.40799 0.41210 0.41984 0.42496 Alpha virt. eigenvalues -- 0.43287 0.43473 0.43944 0.44501 0.44795 Alpha virt. eigenvalues -- 0.44942 0.45342 0.45833 0.46343 0.47076 Alpha virt. eigenvalues -- 0.47961 0.48742 0.48922 0.49675 0.50493 Alpha virt. eigenvalues -- 0.50932 0.51227 0.51747 0.52256 0.52825 Alpha virt. eigenvalues -- 0.53174 0.53611 0.54246 0.54458 0.55555 Alpha virt. eigenvalues -- 0.55733 0.56508 0.57229 0.57419 0.58907 Alpha virt. eigenvalues -- 0.59022 0.60059 0.60161 0.61343 0.61860 Alpha virt. eigenvalues -- 0.62079 0.62216 0.62896 0.64129 0.65505 Alpha virt. eigenvalues -- 0.65794 0.66527 0.67299 0.67844 0.69050 Alpha virt. eigenvalues -- 0.70107 0.71005 0.71946 0.72440 0.73191 Alpha virt. eigenvalues -- 0.73627 0.74304 0.74847 0.74961 0.76083 Alpha virt. eigenvalues -- 0.76943 0.77518 0.78482 0.78970 0.79206 Alpha virt. eigenvalues -- 0.80135 0.81044 0.81586 0.82548 0.82969 Alpha virt. eigenvalues -- 0.83275 0.84395 0.85368 0.85497 0.86456 Alpha virt. eigenvalues -- 0.87155 0.87614 0.88086 0.88491 0.89530 Alpha virt. eigenvalues -- 0.89633 0.89825 0.90158 0.91284 0.91810 Alpha virt. eigenvalues -- 0.92329 0.92868 0.93380 0.93953 0.94846 Alpha virt. eigenvalues -- 0.95658 0.95966 0.96467 0.97223 0.97760 Alpha virt. eigenvalues -- 0.98298 0.99717 0.99800 1.00539 1.00591 Alpha virt. eigenvalues -- 1.01659 1.03011 1.03143 1.03962 1.04193 Alpha virt. eigenvalues -- 1.04427 1.04908 1.05784 1.06876 1.07653 Alpha virt. eigenvalues -- 1.08000 1.08784 1.09223 1.10796 1.11331 Alpha virt. eigenvalues -- 1.11909 1.12018 1.13328 1.13988 1.14341 Alpha virt. eigenvalues -- 1.14851 1.15341 1.16750 1.17537 1.18984 Alpha virt. eigenvalues -- 1.19165 1.19399 1.19681 1.20277 1.22085 Alpha virt. eigenvalues -- 1.22414 1.23244 1.24410 1.25016 1.26209 Alpha virt. eigenvalues -- 1.27431 1.27589 1.29143 1.29516 1.30377 Alpha virt. eigenvalues -- 1.31760 1.31976 1.33435 1.34012 1.34463 Alpha virt. eigenvalues -- 1.35277 1.35709 1.36757 1.38056 1.38460 Alpha virt. eigenvalues -- 1.39256 1.39845 1.40000 1.40773 1.41766 Alpha virt. eigenvalues -- 1.42606 1.42943 1.44328 1.44745 1.45982 Alpha virt. eigenvalues -- 1.46851 1.47480 1.49449 1.49707 1.50783 Alpha virt. eigenvalues -- 1.51275 1.52151 1.52321 1.53066 1.53858 Alpha virt. eigenvalues -- 1.54234 1.54675 1.54972 1.56019 1.56692 Alpha virt. eigenvalues -- 1.57414 1.58341 1.59168 1.60044 1.60433 Alpha virt. eigenvalues -- 1.61729 1.62419 1.63448 1.63897 1.64640 Alpha virt. eigenvalues -- 1.65264 1.66488 1.67173 1.67900 1.68704 Alpha virt. eigenvalues -- 1.70150 1.70477 1.70597 1.72384 1.72851 Alpha virt. eigenvalues -- 1.73984 1.74327 1.75333 1.76409 1.76744 Alpha virt. eigenvalues -- 1.77773 1.78695 1.78943 1.80072 1.81097 Alpha virt. eigenvalues -- 1.81402 1.83756 1.84246 1.84740 1.85419 Alpha virt. eigenvalues -- 1.86689 1.87219 1.87708 1.88743 1.90117 Alpha virt. eigenvalues -- 1.91259 1.91892 1.93143 1.94331 1.94762 Alpha virt. eigenvalues -- 1.95019 1.96860 1.97301 1.99476 2.00002 Alpha virt. eigenvalues -- 2.02279 2.03414 2.04188 2.04981 2.06148 Alpha virt. eigenvalues -- 2.06593 2.07392 2.08423 2.09587 2.10881 Alpha virt. eigenvalues -- 2.11485 2.11716 2.13734 2.14309 2.14783 Alpha virt. eigenvalues -- 2.15315 2.17217 2.17442 2.18153 2.19126 Alpha virt. eigenvalues -- 2.19684 2.21062 2.22953 2.23964 2.24168 Alpha virt. eigenvalues -- 2.25200 2.26362 2.27513 2.29949 2.30910 Alpha virt. eigenvalues -- 2.31459 2.31730 2.34033 2.35123 2.35635 Alpha virt. eigenvalues -- 2.37049 2.38146 2.39322 2.39646 2.41135 Alpha virt. eigenvalues -- 2.43645 2.44264 2.45483 2.46515 2.48171 Alpha virt. eigenvalues -- 2.48916 2.51009 2.52416 2.53365 2.54507 Alpha virt. eigenvalues -- 2.56263 2.57669 2.60221 2.62745 2.64301 Alpha virt. eigenvalues -- 2.64745 2.68258 2.70160 2.70516 2.70908 Alpha virt. eigenvalues -- 2.72787 2.74523 2.75964 2.76827 2.79446 Alpha virt. eigenvalues -- 2.81296 2.84065 2.86263 2.87984 2.89945 Alpha virt. eigenvalues -- 2.91338 2.92084 2.94296 2.96435 2.96817 Alpha virt. eigenvalues -- 3.01316 3.02978 3.05128 3.07127 3.07929 Alpha virt. eigenvalues -- 3.11755 3.14113 3.16107 3.18051 3.20014 Alpha virt. eigenvalues -- 3.21431 3.24109 3.25221 3.27083 3.27804 Alpha virt. eigenvalues -- 3.28499 3.30028 3.31838 3.33630 3.34739 Alpha virt. eigenvalues -- 3.36750 3.38615 3.40763 3.42735 3.44676 Alpha virt. eigenvalues -- 3.45704 3.45971 3.46616 3.47965 3.49492 Alpha virt. eigenvalues -- 3.50612 3.51734 3.52691 3.53541 3.54827 Alpha virt. eigenvalues -- 3.56965 3.57858 3.59398 3.59882 3.61272 Alpha virt. eigenvalues -- 3.62556 3.64482 3.65388 3.66430 3.68369 Alpha virt. eigenvalues -- 3.68789 3.70460 3.71296 3.72216 3.72984 Alpha virt. eigenvalues -- 3.74292 3.76615 3.78292 3.78564 3.79800 Alpha virt. eigenvalues -- 3.80896 3.81635 3.83198 3.85536 3.88003 Alpha virt. eigenvalues -- 3.89878 3.91198 3.92101 3.93082 3.95279 Alpha virt. eigenvalues -- 3.96300 3.96581 3.97727 4.02147 4.02355 Alpha virt. eigenvalues -- 4.03784 4.03973 4.05175 4.06232 4.07271 Alpha virt. eigenvalues -- 4.07641 4.09564 4.10093 4.10452 4.12446 Alpha virt. eigenvalues -- 4.14173 4.15701 4.17220 4.18439 4.19726 Alpha virt. eigenvalues -- 4.21253 4.22158 4.24518 4.26052 4.27970 Alpha virt. eigenvalues -- 4.28883 4.30947 4.31048 4.32917 4.33946 Alpha virt. eigenvalues -- 4.34327 4.36976 4.37578 4.39513 4.40158 Alpha virt. eigenvalues -- 4.43523 4.44422 4.45728 4.49030 4.50626 Alpha virt. eigenvalues -- 4.52262 4.53353 4.55034 4.56784 4.58080 Alpha virt. eigenvalues -- 4.59423 4.60689 4.61763 4.63096 4.63453 Alpha virt. eigenvalues -- 4.65777 4.67147 4.68135 4.68994 4.70708 Alpha virt. eigenvalues -- 4.72815 4.74042 4.75986 4.77663 4.78953 Alpha virt. eigenvalues -- 4.80628 4.83022 4.83490 4.84663 4.90358 Alpha virt. eigenvalues -- 4.90906 4.93162 4.94090 4.95602 4.96619 Alpha virt. eigenvalues -- 4.97922 5.00032 5.01550 5.04029 5.04487 Alpha virt. eigenvalues -- 5.08728 5.09861 5.11376 5.12827 5.14651 Alpha virt. eigenvalues -- 5.15601 5.17097 5.18060 5.18543 5.19496 Alpha virt. eigenvalues -- 5.19952 5.21666 5.23064 5.24418 5.26150 Alpha virt. eigenvalues -- 5.28483 5.29224 5.31922 5.33441 5.35034 Alpha virt. eigenvalues -- 5.36836 5.40693 5.42483 5.45759 5.48154 Alpha virt. eigenvalues -- 5.51696 5.54305 5.56064 5.58002 5.59811 Alpha virt. eigenvalues -- 5.62471 5.63906 5.68366 5.69991 5.75656 Alpha virt. eigenvalues -- 5.77110 5.79539 5.81863 5.86571 5.87959 Alpha virt. eigenvalues -- 5.91700 5.93509 5.94581 5.96947 5.99492 Alpha virt. eigenvalues -- 6.00315 6.02912 6.05504 6.07198 6.11961 Alpha virt. eigenvalues -- 6.18918 6.19978 6.23076 6.24643 6.26044 Alpha virt. eigenvalues -- 6.29946 6.31207 6.36929 6.41235 6.42882 Alpha virt. eigenvalues -- 6.44995 6.46886 6.48828 6.50408 6.56152 Alpha virt. eigenvalues -- 6.58168 6.58860 6.60082 6.63780 6.63953 Alpha virt. eigenvalues -- 6.68276 6.70273 6.71429 6.73054 6.76927 Alpha virt. eigenvalues -- 6.79028 6.80679 6.81994 6.89500 6.91138 Alpha virt. eigenvalues -- 6.92612 6.94530 6.96933 6.99855 7.03691 Alpha virt. eigenvalues -- 7.04429 7.08853 7.12612 7.18452 7.19408 Alpha virt. eigenvalues -- 7.20416 7.27773 7.30354 7.32940 7.36013 Alpha virt. eigenvalues -- 7.39249 7.45963 7.48463 7.57838 7.74856 Alpha virt. eigenvalues -- 7.80500 7.86534 7.97140 8.21746 8.31418 Alpha virt. eigenvalues -- 8.36603 13.38442 14.98918 15.38793 15.61783 Alpha virt. eigenvalues -- 17.41572 17.60809 18.07323 18.50054 19.02056 Beta occ. eigenvalues -- -19.36061 -19.31943 -19.31702 -19.30202 -10.35832 Beta occ. eigenvalues -- -10.35197 -10.30559 -10.28628 -10.28155 -1.27659 Beta occ. eigenvalues -- -1.24367 -1.03061 -0.96593 -0.87710 -0.84542 Beta occ. eigenvalues -- -0.80370 -0.72076 -0.67808 -0.64757 -0.60410 Beta occ. eigenvalues -- -0.58796 -0.56941 -0.56156 -0.54605 -0.52511 Beta occ. eigenvalues -- -0.50508 -0.49242 -0.47851 -0.47555 -0.46965 Beta occ. eigenvalues -- -0.45594 -0.43644 -0.41709 -0.40049 -0.36056 Beta occ. eigenvalues -- -0.34499 Beta virt. eigenvalues -- -0.02818 0.02681 0.03365 0.03823 0.04365 Beta virt. eigenvalues -- 0.05246 0.05626 0.05776 0.06190 0.07456 Beta virt. eigenvalues -- 0.07931 0.08134 0.09487 0.10518 0.10975 Beta virt. eigenvalues -- 0.11218 0.11472 0.12168 0.12261 0.12837 Beta virt. eigenvalues -- 0.13398 0.13502 0.13906 0.14092 0.14910 Beta virt. eigenvalues -- 0.15318 0.15669 0.15991 0.16502 0.17113 Beta virt. eigenvalues -- 0.18436 0.18662 0.18821 0.19748 0.19962 Beta virt. eigenvalues -- 0.20310 0.20973 0.21594 0.21948 0.22320 Beta virt. eigenvalues -- 0.22785 0.23860 0.24018 0.24447 0.25144 Beta virt. eigenvalues -- 0.25941 0.26066 0.26316 0.27122 0.27540 Beta virt. eigenvalues -- 0.27785 0.28055 0.28505 0.29178 0.29780 Beta virt. eigenvalues -- 0.30685 0.31940 0.32394 0.32702 0.32890 Beta virt. eigenvalues -- 0.33328 0.34252 0.34318 0.34752 0.35182 Beta virt. eigenvalues -- 0.35686 0.36264 0.36808 0.37110 0.37526 Beta virt. eigenvalues -- 0.38078 0.38713 0.39075 0.39461 0.39795 Beta virt. eigenvalues -- 0.40305 0.40460 0.40815 0.41236 0.42026 Beta virt. eigenvalues -- 0.42512 0.43334 0.43509 0.43974 0.44539 Beta virt. eigenvalues -- 0.44814 0.44988 0.45364 0.45843 0.46370 Beta virt. eigenvalues -- 0.47105 0.47967 0.48803 0.48930 0.49718 Beta virt. eigenvalues -- 0.50524 0.50953 0.51247 0.51793 0.52311 Beta virt. eigenvalues -- 0.52868 0.53205 0.53683 0.54291 0.54478 Beta virt. eigenvalues -- 0.55571 0.55776 0.56551 0.57271 0.57450 Beta virt. eigenvalues -- 0.58933 0.59050 0.60084 0.60208 0.61399 Beta virt. eigenvalues -- 0.61878 0.62133 0.62426 0.62940 0.64175 Beta virt. eigenvalues -- 0.65519 0.65810 0.66596 0.67329 0.67956 Beta virt. eigenvalues -- 0.69083 0.70177 0.71097 0.71993 0.72546 Beta virt. eigenvalues -- 0.73275 0.73755 0.74362 0.74924 0.75019 Beta virt. eigenvalues -- 0.76108 0.77048 0.77597 0.78964 0.79242 Beta virt. eigenvalues -- 0.79277 0.80187 0.81098 0.81610 0.82746 Beta virt. eigenvalues -- 0.83088 0.83336 0.84451 0.85396 0.85556 Beta virt. eigenvalues -- 0.86534 0.87205 0.87682 0.88158 0.88620 Beta virt. eigenvalues -- 0.89644 0.89723 0.89911 0.90303 0.91335 Beta virt. eigenvalues -- 0.91901 0.92381 0.92895 0.93494 0.93989 Beta virt. eigenvalues -- 0.94898 0.95727 0.96041 0.96489 0.97270 Beta virt. eigenvalues -- 0.97834 0.98368 0.99744 0.99826 1.00597 Beta virt. eigenvalues -- 1.00826 1.01677 1.03067 1.03218 1.04155 Beta virt. eigenvalues -- 1.04259 1.04492 1.04986 1.05842 1.06940 Beta virt. eigenvalues -- 1.07677 1.08180 1.08806 1.09327 1.10816 Beta virt. eigenvalues -- 1.11354 1.11942 1.12118 1.13383 1.14074 Beta virt. eigenvalues -- 1.14380 1.14900 1.15361 1.16802 1.17566 Beta virt. eigenvalues -- 1.19023 1.19206 1.19459 1.19702 1.20330 Beta virt. eigenvalues -- 1.22100 1.22471 1.23276 1.24446 1.25132 Beta virt. eigenvalues -- 1.26265 1.27524 1.27645 1.29183 1.29661 Beta virt. eigenvalues -- 1.30397 1.31797 1.32021 1.33573 1.34083 Beta virt. eigenvalues -- 1.34481 1.35299 1.35793 1.36830 1.38152 Beta virt. eigenvalues -- 1.38650 1.39343 1.39901 1.40078 1.40832 Beta virt. eigenvalues -- 1.41822 1.42864 1.43038 1.44421 1.44833 Beta virt. eigenvalues -- 1.46079 1.46981 1.47577 1.49525 1.49740 Beta virt. eigenvalues -- 1.50832 1.51486 1.52211 1.52400 1.53283 Beta virt. eigenvalues -- 1.53878 1.54324 1.54727 1.55042 1.56107 Beta virt. eigenvalues -- 1.56834 1.57512 1.58395 1.59213 1.60124 Beta virt. eigenvalues -- 1.60497 1.61751 1.62524 1.63532 1.63933 Beta virt. eigenvalues -- 1.64680 1.65325 1.66567 1.67225 1.67939 Beta virt. eigenvalues -- 1.68762 1.70193 1.70540 1.70651 1.72461 Beta virt. eigenvalues -- 1.72908 1.74026 1.74389 1.75418 1.76539 Beta virt. eigenvalues -- 1.76792 1.77908 1.78752 1.79044 1.80204 Beta virt. eigenvalues -- 1.81170 1.81430 1.83826 1.84354 1.84853 Beta virt. eigenvalues -- 1.85496 1.86740 1.87327 1.87839 1.88833 Beta virt. eigenvalues -- 1.90183 1.91301 1.91960 1.93309 1.94461 Beta virt. eigenvalues -- 1.94800 1.95180 1.96999 1.97379 1.99572 Beta virt. eigenvalues -- 2.00178 2.02563 2.03572 2.04393 2.05148 Beta virt. eigenvalues -- 2.06368 2.06811 2.07475 2.08508 2.09836 Beta virt. eigenvalues -- 2.11047 2.11645 2.12575 2.14111 2.14907 Beta virt. eigenvalues -- 2.15152 2.15602 2.17746 2.18038 2.18216 Beta virt. eigenvalues -- 2.19722 2.20062 2.21290 2.23341 2.24409 Beta virt. eigenvalues -- 2.24470 2.25649 2.26627 2.27735 2.30477 Beta virt. eigenvalues -- 2.31032 2.31613 2.32044 2.34215 2.35303 Beta virt. eigenvalues -- 2.35838 2.37239 2.38267 2.39575 2.39757 Beta virt. eigenvalues -- 2.41383 2.43902 2.44541 2.45753 2.46819 Beta virt. eigenvalues -- 2.48549 2.49045 2.51098 2.52804 2.53550 Beta virt. eigenvalues -- 2.54725 2.56450 2.57992 2.60319 2.62967 Beta virt. eigenvalues -- 2.64561 2.64888 2.68465 2.70323 2.70670 Beta virt. eigenvalues -- 2.71241 2.73042 2.74647 2.76236 2.76972 Beta virt. eigenvalues -- 2.79653 2.81502 2.84250 2.86622 2.88215 Beta virt. eigenvalues -- 2.90086 2.91672 2.92442 2.94405 2.96605 Beta virt. eigenvalues -- 2.97089 3.01666 3.03031 3.05308 3.07354 Beta virt. eigenvalues -- 3.08188 3.11914 3.14303 3.16174 3.18216 Beta virt. eigenvalues -- 3.20201 3.22215 3.24218 3.25310 3.27182 Beta virt. eigenvalues -- 3.27925 3.29021 3.30168 3.32045 3.33895 Beta virt. eigenvalues -- 3.34920 3.37065 3.38798 3.41046 3.42839 Beta virt. eigenvalues -- 3.44748 3.45870 3.45989 3.46822 3.48097 Beta virt. eigenvalues -- 3.49566 3.50651 3.51812 3.52733 3.53643 Beta virt. eigenvalues -- 3.54921 3.57017 3.57900 3.59502 3.59925 Beta virt. eigenvalues -- 3.61348 3.62621 3.64538 3.65421 3.66527 Beta virt. eigenvalues -- 3.68423 3.68844 3.70492 3.71351 3.72260 Beta virt. eigenvalues -- 3.73096 3.74316 3.76719 3.78329 3.78641 Beta virt. eigenvalues -- 3.79890 3.80958 3.81724 3.83228 3.85577 Beta virt. eigenvalues -- 3.88089 3.89967 3.91285 3.92134 3.93155 Beta virt. eigenvalues -- 3.95368 3.96326 3.96651 3.97821 4.02220 Beta virt. eigenvalues -- 4.02429 4.03842 4.04134 4.05350 4.06308 Beta virt. eigenvalues -- 4.07409 4.07714 4.09582 4.10328 4.10532 Beta virt. eigenvalues -- 4.12552 4.14209 4.15775 4.17339 4.18571 Beta virt. eigenvalues -- 4.19797 4.21282 4.22275 4.24780 4.26162 Beta virt. eigenvalues -- 4.28098 4.28973 4.31082 4.31377 4.33290 Beta virt. eigenvalues -- 4.34077 4.34804 4.37176 4.38181 4.39671 Beta virt. eigenvalues -- 4.40775 4.43724 4.44569 4.45874 4.49143 Beta virt. eigenvalues -- 4.50751 4.52452 4.53461 4.55079 4.56845 Beta virt. eigenvalues -- 4.58321 4.59675 4.61142 4.62190 4.63479 Beta virt. eigenvalues -- 4.63790 4.66006 4.67562 4.68340 4.69054 Beta virt. eigenvalues -- 4.71140 4.73002 4.74347 4.76278 4.78001 Beta virt. eigenvalues -- 4.79122 4.80864 4.83422 4.83609 4.84953 Beta virt. eigenvalues -- 4.90720 4.91022 4.93267 4.94149 4.95714 Beta virt. eigenvalues -- 4.96752 4.97992 5.00096 5.01660 5.04152 Beta virt. eigenvalues -- 5.04592 5.08748 5.09930 5.11485 5.12916 Beta virt. eigenvalues -- 5.14702 5.15699 5.17146 5.18138 5.18586 Beta virt. eigenvalues -- 5.19551 5.19994 5.21682 5.23115 5.24448 Beta virt. eigenvalues -- 5.26219 5.28522 5.29264 5.32006 5.33571 Beta virt. eigenvalues -- 5.35092 5.36856 5.40741 5.42565 5.45786 Beta virt. eigenvalues -- 5.48213 5.51702 5.54356 5.56150 5.58049 Beta virt. eigenvalues -- 5.59875 5.62582 5.64097 5.68442 5.70204 Beta virt. eigenvalues -- 5.75707 5.77551 5.79835 5.82145 5.86674 Beta virt. eigenvalues -- 5.88070 5.91761 5.93716 5.94794 5.97266 Beta virt. eigenvalues -- 5.99833 6.01237 6.03749 6.06105 6.08495 Beta virt. eigenvalues -- 6.12031 6.19201 6.23032 6.24628 6.26679 Beta virt. eigenvalues -- 6.28782 6.30631 6.31515 6.37429 6.41728 Beta virt. eigenvalues -- 6.43576 6.45962 6.47731 6.48915 6.52562 Beta virt. eigenvalues -- 6.56518 6.58781 6.59018 6.61544 6.64541 Beta virt. eigenvalues -- 6.65731 6.68635 6.70760 6.72640 6.73925 Beta virt. eigenvalues -- 6.78932 6.81835 6.82930 6.85273 6.89537 Beta virt. eigenvalues -- 6.92567 6.92791 6.94617 7.00081 7.00926 Beta virt. eigenvalues -- 7.04935 7.05856 7.09151 7.12907 7.19564 Beta virt. eigenvalues -- 7.20354 7.23728 7.28770 7.32487 7.33295 Beta virt. eigenvalues -- 7.36257 7.40725 7.46955 7.50671 7.57883 Beta virt. eigenvalues -- 7.74892 7.81433 7.86550 7.98384 8.21749 Beta virt. eigenvalues -- 8.32443 8.36616 13.41317 15.00050 15.39123 Beta virt. eigenvalues -- 15.61789 17.41576 17.60801 18.07339 18.50056 Beta virt. eigenvalues -- 19.02062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.357906 0.446320 -0.003950 0.008251 -0.007463 -0.014202 2 C 0.446320 6.597843 0.396921 0.474759 -0.366441 -0.220594 3 H -0.003950 0.396921 0.396111 -0.001185 -0.016342 -0.016666 4 H 0.008251 0.474759 -0.001185 0.370401 -0.062050 -0.018718 5 C -0.007463 -0.366441 -0.016342 -0.062050 5.774850 0.295305 6 H -0.014202 -0.220594 -0.016666 -0.018718 0.295305 0.662417 7 C -0.014461 0.013275 -0.011067 -0.005443 -0.236032 -0.007081 8 H -0.002907 -0.066974 -0.014436 -0.003696 -0.055590 0.020431 9 H -0.011995 -0.018783 -0.007031 0.000694 -0.135819 0.014683 10 C 0.001624 -0.026303 0.004443 -0.000523 0.169943 0.005294 11 H 0.000462 0.008978 0.001220 0.000498 0.053423 -0.001188 12 C -0.000157 -0.006997 -0.002242 0.000533 -0.071131 -0.016576 13 H 0.000006 0.002686 -0.000198 0.000475 -0.000350 -0.020250 14 H 0.000110 0.002773 0.000006 0.000350 0.008366 -0.004481 15 H 0.000035 -0.000635 -0.000194 -0.000032 -0.012580 0.002875 16 O -0.007436 -0.011251 0.011010 0.001901 -0.095012 0.019368 17 O -0.001966 -0.028856 0.002316 -0.019835 -0.021360 -0.020189 18 H -0.002096 0.000356 0.000936 0.004827 -0.018664 0.017276 19 O -0.001349 -0.000212 0.000114 0.000321 -0.012719 -0.026086 20 O 0.000519 -0.001013 -0.000079 -0.000143 -0.013902 0.007950 7 8 9 10 11 12 1 H -0.014461 -0.002907 -0.011995 0.001624 0.000462 -0.000157 2 C 0.013275 -0.066974 -0.018783 -0.026303 0.008978 -0.006997 3 H -0.011067 -0.014436 -0.007031 0.004443 0.001220 -0.002242 4 H -0.005443 -0.003696 0.000694 -0.000523 0.000498 0.000533 5 C -0.236032 -0.055590 -0.135819 0.169943 0.053423 -0.071131 6 H -0.007081 0.020431 0.014683 0.005294 -0.001188 -0.016576 7 C 6.102112 0.360988 0.497224 -0.156041 -0.209319 0.117166 8 H 0.360988 0.491213 0.055454 -0.120053 -0.060915 0.060100 9 H 0.497224 0.055454 0.583185 -0.208980 -0.102904 0.045702 10 C -0.156041 -0.120053 -0.208980 6.012918 0.556883 -0.359648 11 H -0.209319 -0.060915 -0.102904 0.556883 0.786350 -0.264854 12 C 0.117166 0.060100 0.045702 -0.359648 -0.264854 6.235037 13 H -0.024351 0.006274 0.005345 -0.070458 -0.005606 0.352347 14 H -0.016636 -0.007253 0.001758 0.042274 0.011425 0.344560 15 H 0.018866 0.005600 0.004569 -0.077404 -0.063539 0.526775 16 O 0.056280 -0.007300 0.002155 0.030507 0.001727 -0.032126 17 O -0.013539 -0.008979 -0.000919 -0.003380 0.000422 0.002421 18 H 0.002013 0.000305 0.000134 0.001932 0.000020 0.000094 19 O 0.006399 0.005655 0.024420 -0.043827 -0.086894 0.107705 20 O -0.007004 -0.003348 -0.013296 -0.135531 0.085370 0.014425 13 14 15 16 17 18 1 H 0.000006 0.000110 0.000035 -0.007436 -0.001966 -0.002096 2 C 0.002686 0.002773 -0.000635 -0.011251 -0.028856 0.000356 3 H -0.000198 0.000006 -0.000194 0.011010 0.002316 0.000936 4 H 0.000475 0.000350 -0.000032 0.001901 -0.019835 0.004827 5 C -0.000350 0.008366 -0.012580 -0.095012 -0.021360 -0.018664 6 H -0.020250 -0.004481 0.002875 0.019368 -0.020189 0.017276 7 C -0.024351 -0.016636 0.018866 0.056280 -0.013539 0.002013 8 H 0.006274 -0.007253 0.005600 -0.007300 -0.008979 0.000305 9 H 0.005345 0.001758 0.004569 0.002155 -0.000919 0.000134 10 C -0.070458 0.042274 -0.077404 0.030507 -0.003380 0.001932 11 H -0.005606 0.011425 -0.063539 0.001727 0.000422 0.000020 12 C 0.352347 0.344560 0.526775 -0.032126 0.002421 0.000094 13 H 0.463008 -0.003534 -0.036508 -0.031901 0.013037 -0.000893 14 H -0.003534 0.363138 -0.013116 -0.003878 0.001133 -0.000096 15 H -0.036508 -0.013116 0.451987 0.000908 -0.000444 0.000048 16 O -0.031901 -0.003878 0.000908 8.746810 -0.237083 0.042936 17 O 0.013037 0.001133 -0.000444 -0.237083 8.499563 0.164961 18 H -0.000893 -0.000096 0.000048 0.042936 0.164961 0.612698 19 O 0.035113 -0.003718 -0.001988 -0.001761 -0.000032 0.000013 20 O 0.004023 0.000359 -0.014987 0.000452 0.000162 -0.000002 19 20 1 H -0.001349 0.000519 2 C -0.000212 -0.001013 3 H 0.000114 -0.000079 4 H 0.000321 -0.000143 5 C -0.012719 -0.013902 6 H -0.026086 0.007950 7 C 0.006399 -0.007004 8 H 0.005655 -0.003348 9 H 0.024420 -0.013296 10 C -0.043827 -0.135531 11 H -0.086894 0.085370 12 C 0.107705 0.014425 13 H 0.035113 0.004023 14 H -0.003718 0.000359 15 H -0.001988 -0.014987 16 O -0.001761 0.000452 17 O -0.000032 0.000162 18 H 0.000013 -0.000002 19 O 8.488242 -0.302581 20 O -0.302581 8.807183 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002269 0.001466 0.000403 0.000342 0.000053 -0.001029 2 C 0.001466 -0.006330 -0.001250 -0.000010 0.000140 -0.000030 3 H 0.000403 -0.001250 0.000277 -0.000042 0.000836 -0.000239 4 H 0.000342 -0.000010 -0.000042 0.000110 -0.000233 -0.000671 5 C 0.000053 0.000140 0.000836 -0.000233 -0.014398 -0.012159 6 H -0.001029 -0.000030 -0.000239 -0.000671 -0.012159 0.008065 7 C -0.001907 0.004816 -0.000028 0.000386 -0.006795 0.004000 8 H -0.000746 0.001095 0.000134 0.000159 0.008667 0.000611 9 H -0.003409 -0.006447 -0.002071 -0.000296 0.002076 0.005817 10 C 0.002131 0.004425 0.001386 0.000086 -0.002656 -0.003702 11 H 0.000327 -0.000127 0.000015 -0.000003 -0.000398 -0.001663 12 C -0.000006 0.001631 0.000396 0.000092 0.016244 0.000810 13 H -0.000002 -0.000057 0.000099 0.000044 0.009496 -0.000668 14 H -0.000050 -0.000459 -0.000122 -0.000024 -0.004678 0.000455 15 H 0.000032 0.000301 0.000061 0.000009 0.001272 0.000122 16 O 0.000119 0.002325 0.000362 0.000099 0.000468 -0.000846 17 O 0.000005 -0.000577 -0.000114 -0.000005 -0.000406 0.000227 18 H 0.000028 0.000032 -0.000003 0.000006 -0.000194 -0.000194 19 O -0.000284 -0.001656 -0.000282 -0.000060 0.005886 0.000369 20 O 0.000000 0.000188 0.000018 -0.000002 -0.001224 0.000516 7 8 9 10 11 12 1 H -0.001907 -0.000746 -0.003409 0.002131 0.000327 -0.000006 2 C 0.004816 0.001095 -0.006447 0.004425 -0.000127 0.001631 3 H -0.000028 0.000134 -0.002071 0.001386 0.000015 0.000396 4 H 0.000386 0.000159 -0.000296 0.000086 -0.000003 0.000092 5 C -0.006795 0.008667 0.002076 -0.002656 -0.000398 0.016244 6 H 0.004000 0.000611 0.005817 -0.003702 -0.001663 0.000810 7 C 0.080746 0.007234 0.024272 -0.057281 -0.069049 -0.001620 8 H 0.007234 0.001215 0.011664 -0.017910 -0.007716 -0.007972 9 H 0.024272 0.011664 0.042357 -0.058807 -0.023130 -0.003858 10 C -0.057281 -0.017910 -0.058807 0.049611 0.039995 0.031945 11 H -0.069049 -0.007716 -0.023130 0.039995 0.095641 0.007218 12 C -0.001620 -0.007972 -0.003858 0.031945 0.007218 -0.019113 13 H -0.010377 -0.002395 -0.002940 0.004057 0.009911 -0.007280 14 H 0.008190 0.003113 0.002407 -0.009438 -0.011823 0.010166 15 H 0.003363 -0.000321 0.000439 0.006327 -0.004941 -0.006871 16 O -0.001912 -0.000722 -0.000107 -0.000028 -0.000087 0.000151 17 O 0.000520 0.000038 0.000045 0.000160 0.000040 -0.000090 18 H 0.000110 0.000080 -0.000041 -0.000052 0.000005 0.000064 19 O 0.025600 0.004001 0.018866 -0.012188 -0.035510 -0.014915 20 O -0.007280 -0.000753 -0.002984 -0.001657 0.014120 0.001298 13 14 15 16 17 18 1 H -0.000002 -0.000050 0.000032 0.000119 0.000005 0.000028 2 C -0.000057 -0.000459 0.000301 0.002325 -0.000577 0.000032 3 H 0.000099 -0.000122 0.000061 0.000362 -0.000114 -0.000003 4 H 0.000044 -0.000024 0.000009 0.000099 -0.000005 0.000006 5 C 0.009496 -0.004678 0.001272 0.000468 -0.000406 -0.000194 6 H -0.000668 0.000455 0.000122 -0.000846 0.000227 -0.000194 7 C -0.010377 0.008190 0.003363 -0.001912 0.000520 0.000110 8 H -0.002395 0.003113 -0.000321 -0.000722 0.000038 0.000080 9 H -0.002940 0.002407 0.000439 -0.000107 0.000045 -0.000041 10 C 0.004057 -0.009438 0.006327 -0.000028 0.000160 -0.000052 11 H 0.009911 -0.011823 -0.004941 -0.000087 0.000040 0.000005 12 C -0.007280 0.010166 -0.006871 0.000151 -0.000090 0.000064 13 H 0.011612 -0.003766 -0.006743 0.000111 -0.000103 0.000094 14 H -0.003766 -0.002252 0.007088 0.000179 0.000032 -0.000033 15 H -0.006743 0.007088 -0.002906 -0.000094 -0.000022 0.000003 16 O 0.000111 0.000179 -0.000094 -0.000420 0.000298 0.000123 17 O -0.000103 0.000032 -0.000022 0.000298 -0.000024 -0.000039 18 H 0.000094 -0.000033 0.000003 0.000123 -0.000039 0.000001 19 O 0.008357 -0.000599 -0.008901 0.000309 -0.000037 0.000021 20 O -0.007879 0.001860 0.008823 -0.000037 0.000008 -0.000006 19 20 1 H -0.000284 0.000000 2 C -0.001656 0.000188 3 H -0.000282 0.000018 4 H -0.000060 -0.000002 5 C 0.005886 -0.001224 6 H 0.000369 0.000516 7 C 0.025600 -0.007280 8 H 0.004001 -0.000753 9 H 0.018866 -0.002984 10 C -0.012188 -0.001657 11 H -0.035510 0.014120 12 C -0.014915 0.001298 13 H 0.008357 -0.007879 14 H -0.000599 0.001860 15 H -0.008901 0.008823 16 O 0.000309 -0.000037 17 O -0.000037 0.000008 18 H 0.000021 -0.000006 19 O 0.466147 -0.168050 20 O -0.168050 0.872184 Mulliken charges and spin densities: 1 2 1 H 0.252747 -0.000260 2 C -1.195849 -0.000525 3 H 0.260314 -0.000163 4 H 0.248617 -0.000011 5 C 0.823567 0.001996 6 H 0.320431 -0.000208 7 C -0.473349 0.002990 8 H 0.345431 -0.000524 9 H 0.264405 0.003854 10 C 0.376329 -0.023596 11 H 0.288440 0.012826 12 C -1.053132 0.008290 13 H 0.311736 0.001571 14 H 0.276460 0.000247 15 H 0.209763 -0.002958 16 O -0.486307 0.000291 17 O -0.327434 -0.000043 18 H 0.173202 0.000005 19 O -0.186814 0.287076 20 O -0.428558 0.709143 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.434170 -0.000960 5 C 1.143998 0.001788 7 C 0.136487 0.006321 10 C 0.664769 -0.010770 12 C -0.255173 0.007150 16 O -0.486307 0.000291 17 O -0.154232 -0.000039 19 O -0.186814 0.287076 20 O -0.428558 0.709143 Electronic spatial extent (au): = 1507.8514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8340 Y= -0.8140 Z= 2.0759 Tot= 3.6060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9598 YY= -54.8191 ZZ= -55.0458 XY= -3.2816 XZ= -4.0079 YZ= -0.3469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6849 YY= 0.4558 ZZ= 0.2291 XY= -3.2816 XZ= -4.0079 YZ= -0.3469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.2752 YYY= 0.2315 ZZZ= -1.3022 XYY= -3.3298 XXY= 10.5998 XXZ= 8.2864 XZZ= -1.2036 YZZ= 0.9147 YYZ= -0.1348 XYZ= 3.4981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.2456 YYYY= -430.6538 ZZZZ= -193.0729 XXXY= 46.5996 XXXZ= -34.4761 YYYX= 19.2894 YYYZ= 3.2133 ZZZX= 4.1856 ZZZY= 0.1811 XXYY= -273.7689 XXZZ= -247.8675 YYZZ= -105.1197 XXYZ= -6.5923 YYXZ= 2.7613 ZZXY= 2.5700 N-N= 4.970828515874D+02 E-N=-2.161156975255D+03 KE= 4.950197512348D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01368 -0.00488 -0.00456 2 C(13) 0.00017 0.19034 0.06792 0.06349 3 H(1) 0.00001 0.04419 0.01577 0.01474 4 H(1) 0.00000 -0.01611 -0.00575 -0.00538 5 C(13) 0.00000 -0.00385 -0.00137 -0.00128 6 H(1) 0.00014 0.61941 0.22102 0.20661 7 C(13) 0.00044 0.49745 0.17750 0.16593 8 H(1) -0.00021 -0.94891 -0.33859 -0.31652 9 H(1) -0.00009 -0.40448 -0.14433 -0.13492 10 C(13) -0.01004 -11.28729 -4.02759 -3.76503 11 H(1) 0.00316 14.11781 5.03758 4.70919 12 C(13) 0.00485 5.44836 1.94411 1.81738 13 H(1) -0.00023 -1.00848 -0.35985 -0.33639 14 H(1) -0.00025 -1.11116 -0.39649 -0.37064 15 H(1) -0.00019 -0.86138 -0.30736 -0.28733 16 O(17) 0.00037 -0.22306 -0.07959 -0.07441 17 O(17) 0.00001 -0.00828 -0.00295 -0.00276 18 H(1) 0.00000 0.00707 0.00252 0.00236 19 O(17) 0.03989 -24.17858 -8.62752 -8.06511 20 O(17) 0.03982 -24.13910 -8.61343 -8.05194 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001932 -0.000480 -0.001452 2 Atom 0.002342 -0.000980 -0.001362 3 Atom 0.001386 -0.000716 -0.000669 4 Atom 0.001602 -0.000754 -0.000847 5 Atom 0.005392 -0.003062 -0.002330 6 Atom 0.008404 -0.004401 -0.004003 7 Atom 0.006528 -0.005711 -0.000817 8 Atom 0.001459 -0.002458 0.000999 9 Atom 0.002901 -0.002436 -0.000465 10 Atom -0.000201 -0.003304 0.003505 11 Atom -0.006701 -0.009050 0.015752 12 Atom -0.010184 0.023080 -0.012896 13 Atom 0.001127 0.003388 -0.004515 14 Atom -0.001199 0.001062 0.000137 15 Atom -0.004316 0.009639 -0.005322 16 Atom 0.002868 -0.001618 -0.001250 17 Atom 0.001752 -0.000752 -0.001000 18 Atom 0.001117 -0.000509 -0.000608 19 Atom -0.673006 0.666535 0.006471 20 Atom -1.210374 1.278093 -0.067719 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001756 0.000129 -0.000079 2 Atom -0.001095 0.000423 -0.000138 3 Atom -0.000640 0.000729 -0.000214 4 Atom -0.000467 -0.000070 0.000006 5 Atom -0.000266 0.002006 -0.000321 6 Atom 0.000295 -0.001765 -0.000178 7 Atom 0.000678 0.007497 -0.000110 8 Atom 0.000234 0.003582 0.000065 9 Atom -0.004362 0.006054 -0.003486 10 Atom 0.003549 0.012565 0.008176 11 Atom 0.000310 0.007499 0.005506 12 Atom 0.000547 0.004142 0.004425 13 Atom 0.007326 -0.000056 0.000165 14 Atom 0.002715 0.003104 0.003580 15 Atom 0.004176 0.002733 0.007481 16 Atom 0.001249 0.001511 0.000151 17 Atom 0.000723 -0.000117 0.000123 18 Atom 0.000419 0.000073 0.000016 19 Atom 0.532125 -0.355936 -1.072687 20 Atom 0.941757 -0.678929 -1.979178 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0015 -0.779 -0.278 -0.260 0.0494 0.1676 0.9846 1 H(1) Bbb -0.0014 -0.748 -0.267 -0.250 0.4642 0.8690 -0.1712 Bcc 0.0029 1.527 0.545 0.509 0.8843 -0.4655 0.0349 Baa -0.0014 -0.189 -0.068 -0.063 -0.0729 0.1319 0.9886 2 C(13) Bbb -0.0013 -0.175 -0.063 -0.059 0.2969 0.9492 -0.1047 Bcc 0.0027 0.365 0.130 0.122 0.9521 -0.2859 0.1084 Baa -0.0009 -0.485 -0.173 -0.162 -0.0935 0.5839 0.8064 3 H(1) Bbb -0.0009 -0.475 -0.170 -0.158 0.3808 0.7693 -0.5129 Bcc 0.0018 0.960 0.343 0.320 0.9199 -0.2591 0.2943 Baa -0.0009 -0.456 -0.163 -0.152 0.1285 0.5515 0.8242 4 H(1) Bbb -0.0008 -0.447 -0.160 -0.149 0.1394 0.8128 -0.5656 Bcc 0.0017 0.903 0.322 0.301 0.9819 -0.1876 -0.0275 Baa -0.0032 -0.433 -0.155 -0.144 -0.0934 0.8526 0.5141 5 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2223 -0.5212 0.8240 Bcc 0.0059 0.791 0.282 0.264 0.9705 -0.0373 0.2382 Baa -0.0045 -2.394 -0.854 -0.798 0.0479 0.8677 0.4948 6 H(1) Bbb -0.0042 -2.226 -0.794 -0.742 0.1320 -0.4965 0.8579 Bcc 0.0087 4.619 1.648 1.541 0.9901 0.0242 -0.1384 Baa -0.0061 -0.815 -0.291 -0.272 -0.3442 0.7901 0.5072 7 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 -0.4019 -0.6122 0.6810 Bcc 0.0112 1.506 0.537 0.502 0.8485 0.0306 0.5283 Baa -0.0025 -1.353 -0.483 -0.451 -0.3875 0.8411 0.3772 8 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.5637 -0.5400 0.6250 Bcc 0.0048 2.574 0.919 0.859 0.7294 0.0296 0.6834 Baa -0.0051 -2.744 -0.979 -0.915 -0.3477 0.4783 0.8065 9 H(1) Bbb -0.0049 -2.595 -0.926 -0.866 0.5956 0.7770 -0.2040 Bcc 0.0100 5.339 1.905 1.781 0.7242 -0.4094 0.5550 Baa -0.0122 -1.636 -0.584 -0.546 -0.6073 -0.3927 0.6906 10 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 -0.5444 0.8388 -0.0019 Bcc 0.0178 2.391 0.853 0.798 0.5786 0.3771 0.7232 Baa -0.0109 -5.824 -2.078 -1.943 0.4828 0.8208 -0.3053 11 H(1) Bbb -0.0081 -4.340 -1.549 -1.448 0.8308 -0.5395 -0.1365 Bcc 0.0191 10.164 3.627 3.390 0.2767 0.1877 0.9424 Baa -0.0162 -2.171 -0.775 -0.724 -0.5612 -0.0850 0.8233 12 C(13) Bbb -0.0075 -1.003 -0.358 -0.334 0.8271 -0.0950 0.5540 Bcc 0.0236 3.173 1.132 1.059 0.0312 0.9918 0.1236 Baa -0.0052 -2.768 -0.988 -0.923 0.7401 -0.6364 0.2175 13 H(1) Bbb -0.0045 -2.391 -0.853 -0.798 -0.1691 0.1370 0.9760 Bcc 0.0097 5.160 1.841 1.721 0.6509 0.7591 0.0062 Baa -0.0037 -1.984 -0.708 -0.662 0.7361 0.0849 -0.6716 14 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 -0.4828 0.7612 -0.4330 Bcc 0.0064 3.423 1.221 1.142 0.4744 0.6429 0.6013 Baa -0.0087 -4.634 -1.654 -1.546 -0.2740 -0.3093 0.9106 15 H(1) Bbb -0.0054 -2.862 -1.021 -0.955 0.9263 -0.3394 0.1635 Bcc 0.0140 7.496 2.675 2.500 0.2585 0.8883 0.3795 Baa -0.0021 0.150 0.054 0.050 -0.3524 0.7920 0.4985 16 O(17) Bbb -0.0016 0.114 0.041 0.038 -0.1184 -0.5661 0.8158 Bcc 0.0037 -0.264 -0.094 -0.088 0.9283 0.2285 0.2932 Baa -0.0011 0.081 0.029 0.027 0.1849 -0.6110 0.7697 17 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.1815 0.7486 0.6378 Bcc 0.0019 -0.141 -0.050 -0.047 0.9659 0.2576 -0.0275 Baa -0.0006 -0.326 -0.116 -0.109 -0.1699 0.5597 0.8111 18 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 -0.1682 0.7945 -0.5835 Bcc 0.0012 0.652 0.233 0.217 0.9710 0.2356 0.0409 Baa -0.8611 62.309 22.233 20.784 0.9006 -0.4117 -0.1395 19 O(17) Bbb -0.7749 56.068 20.006 18.702 0.3430 0.4760 0.8098 Bcc 1.6360 -118.377 -42.240 -39.486 0.2670 0.7771 -0.5699 Baa -1.5297 110.685 39.495 36.921 0.9613 -0.1694 0.2170 20 O(17) Bbb -1.4850 107.452 38.342 35.842 -0.0750 0.5974 0.7984 Bcc 3.0146 -218.137 -77.837 -72.763 0.2650 0.7838 -0.5616 --------------------------------------------------------------------------------- 1\1\GINC-NODE352\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.5707871 321,-2.5128099734,-0.4243978665\C,2.0489463155,-1.6014416239,-0.065789 0449\H,2.427822604,-1.7807481867,0.9417500106\H,2.8867052673,-1.382937 4895,-0.7263260335\C,1.0547943546,-0.4550994072,-0.0651217813\H,0.6515 584777,-0.3123055895,-1.0707457101\C,-0.0773198753,-0.6672156289,0.935 8202063\H,0.2714672752,-0.3547318566,1.9224059494\H,-0.2903146282,-1.7 346726659,1.0019708373\C,-1.3787388816,0.057040971,0.6330423293\H,-2.0 982146601,-0.1455124841,1.4271613118\C,-1.2790417067,1.5452214321,0.38 05608849\H,-0.6194953133,1.7604626584,-0.4578671228\H,-0.871308109,2.0 381310768,1.2619364543\H,-2.2682508575,1.9488422595,0.1744783125\O,1.6 680117434,0.7695947392,0.3402226894\O,2.4988579549,1.2263543513,-0.721 8248122\H,3.377170254,1.1015480316,-0.3494003564\O,-1.9182390991,-0.60 65424666,-0.5556210789\O,-3.1698952479,-0.3198661477,-0.7530481789\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.864677\S2=0.754607\S2-1=0.\S2 A=0.750014\RMSD=5.500e-09\RMSF=1.969e-05\Dipole=1.113352,-0.3110382,0. 8224663\Quadrupole=-0.4121041,0.2837204,0.1283837,-2.4323169,-2.992448 5,-0.3086066\PG=C01 [X(C5H11O4)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 1 days 21 hours 41 minutes 54.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:57:11 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r031.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5707871321,-2.5128099734,-0.4243978665 C,0,2.0489463155,-1.6014416239,-0.0657890449 H,0,2.427822604,-1.7807481867,0.9417500106 H,0,2.8867052673,-1.3829374895,-0.7263260335 C,0,1.0547943546,-0.4550994072,-0.0651217813 H,0,0.6515584777,-0.3123055895,-1.0707457101 C,0,-0.0773198753,-0.6672156289,0.9358202063 H,0,0.2714672752,-0.3547318566,1.9224059494 H,0,-0.2903146282,-1.7346726659,1.0019708373 C,0,-1.3787388816,0.057040971,0.6330423293 H,0,-2.0982146601,-0.1455124841,1.4271613118 C,0,-1.2790417067,1.5452214321,0.3805608849 H,0,-0.6194953133,1.7604626584,-0.4578671228 H,0,-0.871308109,2.0381310768,1.2619364543 H,0,-2.2682508575,1.9488422595,0.1744783125 O,0,1.6680117434,0.7695947392,0.3402226894 O,0,2.4988579549,1.2263543513,-0.7218248122 H,0,3.377170254,1.1015480316,-0.3494003564 O,0,-1.9182390991,-0.6065424666,-0.5556210789 O,0,-3.1698952479,-0.3198661477,-0.7530481789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0913 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5174 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.526 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4284 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5198 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5127 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4644 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4237 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5854 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8014 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1475 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0202 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5608 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6531 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8805 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.4174 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.5061 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.3659 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9096 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.5692 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.4124 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.709 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.9996 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7183 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4875 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.1375 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.3506 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.4628 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.1437 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.349 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.2993 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.5484 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.2911 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5638 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.6712 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8842 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.372 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0119 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2961 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6756 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2292 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.6406 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.6916 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.2419 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.6544 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.3221 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.7444 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.4573 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.2105 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.1439 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 82.589 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -33.0589 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -155.1214 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -154.3506 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 90.0016 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -32.061 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -38.5398 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -154.1876 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 83.7498 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 73.1949 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -47.5664 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -165.075 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -178.3517 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -52.4424 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 69.0191 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -56.1018 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 69.8075 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -168.7309 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 59.2836 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -174.8071 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -53.3456 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 58.725 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -60.5022 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 179.8814 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -175.8681 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 64.9047 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -54.7116 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -60.3798 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -179.607 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 60.7766 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 164.6306 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 49.1684 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -69.4971 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.591 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 1.570787 -2.512810 -0.424398 2 6 0 2.048946 -1.601442 -0.065789 3 1 0 2.427823 -1.780748 0.941750 4 1 0 2.886705 -1.382937 -0.726326 5 6 0 1.054794 -0.455099 -0.065122 6 1 0 0.651558 -0.312306 -1.070746 7 6 0 -0.077320 -0.667216 0.935820 8 1 0 0.271467 -0.354732 1.922406 9 1 0 -0.290315 -1.734673 1.001971 10 6 0 -1.378739 0.057041 0.633042 11 1 0 -2.098215 -0.145512 1.427161 12 6 0 -1.279042 1.545221 0.380561 13 1 0 -0.619495 1.760463 -0.457867 14 1 0 -0.871308 2.038131 1.261936 15 1 0 -2.268251 1.948842 0.174478 16 8 0 1.668012 0.769595 0.340223 17 8 0 2.498858 1.226354 -0.721825 18 1 0 3.377170 1.101548 -0.349400 19 8 0 -1.918239 -0.606542 -0.555621 20 8 0 -3.169895 -0.319866 -0.753048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089876 0.000000 3 H 1.771097 1.091253 0.000000 4 H 1.760515 1.088987 1.775191 0.000000 5 C 2.151627 1.517379 2.157856 2.157307 0.000000 6 H 2.470823 2.150466 3.059669 2.502151 1.092826 7 C 2.823591 2.529231 2.741483 3.472813 1.525962 8 H 3.442822 2.943915 2.764973 3.861665 2.138677 9 H 2.470572 2.574879 2.719195 3.633756 2.141334 10 C 4.052409 3.871428 4.238240 4.702705 2.582984 11 H 4.742778 4.641937 4.836800 5.569394 3.502031 12 C 5.023654 4.601763 5.011771 5.210831 3.105915 13 H 4.802012 4.310070 4.877012 4.716617 2.804676 14 H 5.433104 4.851518 5.056740 5.457065 3.418648 15 H 5.916351 5.594679 6.045797 6.203691 4.108403 16 O 3.371688 2.435523 2.728259 2.693721 1.428361 17 O 3.864082 2.937556 3.437324 2.637963 2.311680 18 H 4.041315 3.025024 3.297872 2.560331 2.810230 19 O 3.977987 4.119262 4.744379 4.870259 3.017027 20 O 5.233649 5.417663 6.028347 6.149247 4.282468 6 7 8 9 10 6 H 0.000000 7 C 2.164147 0.000000 8 H 3.017487 1.092085 0.000000 9 H 2.684475 1.090508 1.751296 0.000000 10 C 2.676083 1.519840 2.134290 2.128618 0.000000 11 H 3.718684 2.144203 2.429904 2.444324 1.090550 12 C 3.046952 2.578241 2.896755 3.481585 1.512735 13 H 2.507502 2.851305 3.306594 3.802033 2.160597 14 H 3.644871 2.838251 2.732755 3.826119 2.139559 15 H 3.897263 3.496224 3.848620 4.262072 2.140193 16 O 2.048052 2.337807 2.391182 3.247200 3.142637 17 O 2.429349 3.601401 3.801718 4.417990 4.270681 18 H 3.154090 4.088254 4.114273 4.829161 4.967380 19 O 2.637383 2.370034 3.316450 2.519704 1.464351 20 O 3.834644 3.540756 4.359157 3.657014 2.295985 11 12 13 14 15 11 H 0.000000 12 C 2.150581 0.000000 13 H 3.061484 1.088252 0.000000 14 H 2.510159 1.089050 1.760180 0.000000 15 H 2.446313 1.088078 1.775878 1.772565 0.000000 16 O 4.025335 3.047679 2.617528 2.984441 4.112452 17 O 5.256733 3.948349 3.174755 3.994034 4.904149 18 H 5.889921 4.733920 4.052070 4.639306 5.732638 19 O 2.043616 2.432097 2.701667 3.375482 2.680587 20 O 2.435613 2.887724 3.304458 3.860546 2.611572 16 17 18 19 20 16 O 0.000000 17 O 1.423685 0.000000 18 H 1.872697 0.962138 0.000000 19 O 3.944298 4.785173 5.567896 0.000000 20 O 5.078140 5.875928 6.711737 1.299155 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 1.539475 -2.539689 -0.437002 2 6 0 2.030777 -1.632331 -0.086071 3 1 0 2.414119 -1.811188 0.919857 4 1 0 2.866707 -1.427068 -0.753140 5 6 0 1.050339 -0.474239 -0.084638 6 1 0 0.642218 -0.331592 -1.088311 7 6 0 -0.077603 -0.667936 0.924713 8 1 0 0.281357 -0.354788 1.907431 9 1 0 -0.302823 -1.732443 0.997576 10 6 0 -1.372291 0.070276 0.626821 11 1 0 -2.088880 -0.119791 1.426616 12 6 0 -1.256586 1.555905 0.366273 13 1 0 -0.600062 1.759154 -0.477503 14 1 0 -0.837234 2.048245 1.242500 15 1 0 -2.242266 1.970263 0.164636 16 8 0 1.680716 0.745040 0.310583 17 8 0 2.509922 1.186649 -0.759127 18 1 0 3.389121 1.053220 -0.391822 19 8 0 -1.927448 -0.592664 -0.554973 20 8 0 -3.176882 -0.292072 -0.745660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7018788 0.8967246 0.7831640 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 497.0949443973 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 = 497.0828515874 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r031.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) = -497.864677005 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.77597045D+02 **** Warning!!: The largest beta MO coefficient is 0.69895855D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.66D+01 1.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.51D+00 3.32D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.41D-01 1.27D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-02 1.11D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-04 1.08D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-06 1.22D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-08 1.03D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-10 1.06D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-14 9.69D-09. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 468 with 63 vectors. Isotropic polarizability for W= 0.000000 83.64 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 -- -19.36956 -19.31943 -19.31881 -19.31702 -10.35798 Alpha occ. eigenvalues -- -10.35198 -10.30561 -10.28628 -10.28179 -1.30509 Alpha occ. eigenvalues -- -1.24368 -1.03113 -0.99013 -0.88563 -0.85473 Alpha occ. eigenvalues -- -0.80442 -0.72426 -0.68278 -0.64808 -0.61951 Alpha occ. eigenvalues -- -0.59599 -0.59098 -0.56572 -0.56165 -0.52977 Alpha occ. eigenvalues -- -0.52013 -0.49557 -0.48389 -0.47859 -0.47611 Alpha occ. eigenvalues -- -0.46365 -0.44318 -0.42317 -0.40058 -0.36489 Alpha occ. eigenvalues -- -0.36286 -0.35815 Alpha virt. eigenvalues -- 0.02678 0.03319 0.03804 0.04342 0.05174 Alpha virt. eigenvalues -- 0.05612 0.05731 0.06191 0.07451 0.07878 Alpha virt. eigenvalues -- 0.08120 0.09457 0.10471 0.10965 0.11188 Alpha virt. eigenvalues -- 0.11405 0.12029 0.12218 0.12803 0.13368 Alpha virt. eigenvalues -- 0.13443 0.13856 0.14025 0.14854 0.15207 Alpha virt. eigenvalues -- 0.15596 0.15921 0.16419 0.17059 0.18392 Alpha virt. eigenvalues -- 0.18495 0.18696 0.19713 0.19931 0.20194 Alpha virt. eigenvalues -- 0.20957 0.21426 0.21726 0.22224 0.22727 Alpha virt. eigenvalues -- 0.23639 0.23967 0.24433 0.24841 0.25718 Alpha virt. eigenvalues -- 0.25838 0.26168 0.27013 0.27457 0.27650 Alpha virt. eigenvalues -- 0.28044 0.28368 0.29174 0.29573 0.30580 Alpha virt. eigenvalues -- 0.31724 0.32359 0.32649 0.32867 0.33218 Alpha virt. eigenvalues -- 0.34127 0.34309 0.34730 0.35134 0.35637 Alpha virt. eigenvalues -- 0.36211 0.36749 0.37092 0.37510 0.38010 Alpha virt. eigenvalues -- 0.38694 0.39060 0.39433 0.39767 0.40286 Alpha virt. eigenvalues -- 0.40435 0.40799 0.41210 0.41984 0.42496 Alpha virt. eigenvalues -- 0.43287 0.43473 0.43944 0.44501 0.44795 Alpha virt. eigenvalues -- 0.44942 0.45342 0.45833 0.46343 0.47076 Alpha virt. eigenvalues -- 0.47961 0.48742 0.48922 0.49675 0.50493 Alpha virt. eigenvalues -- 0.50932 0.51227 0.51747 0.52256 0.52825 Alpha virt. eigenvalues -- 0.53174 0.53611 0.54246 0.54458 0.55555 Alpha virt. eigenvalues -- 0.55733 0.56508 0.57229 0.57419 0.58907 Alpha virt. eigenvalues -- 0.59022 0.60059 0.60161 0.61343 0.61860 Alpha virt. eigenvalues -- 0.62079 0.62216 0.62896 0.64129 0.65505 Alpha virt. eigenvalues -- 0.65794 0.66527 0.67299 0.67844 0.69050 Alpha virt. eigenvalues -- 0.70107 0.71005 0.71946 0.72440 0.73191 Alpha virt. eigenvalues -- 0.73627 0.74304 0.74847 0.74961 0.76083 Alpha virt. eigenvalues -- 0.76943 0.77518 0.78482 0.78970 0.79206 Alpha virt. eigenvalues -- 0.80135 0.81044 0.81586 0.82548 0.82969 Alpha virt. eigenvalues -- 0.83275 0.84395 0.85368 0.85497 0.86456 Alpha virt. eigenvalues -- 0.87155 0.87614 0.88086 0.88491 0.89530 Alpha virt. eigenvalues -- 0.89633 0.89825 0.90158 0.91284 0.91810 Alpha virt. eigenvalues -- 0.92329 0.92868 0.93380 0.93953 0.94846 Alpha virt. eigenvalues -- 0.95658 0.95966 0.96467 0.97223 0.97760 Alpha virt. eigenvalues -- 0.98298 0.99717 0.99800 1.00539 1.00591 Alpha virt. eigenvalues -- 1.01659 1.03011 1.03143 1.03962 1.04193 Alpha virt. eigenvalues -- 1.04427 1.04908 1.05784 1.06876 1.07653 Alpha virt. eigenvalues -- 1.08000 1.08784 1.09223 1.10796 1.11331 Alpha virt. eigenvalues -- 1.11909 1.12018 1.13328 1.13988 1.14341 Alpha virt. eigenvalues -- 1.14851 1.15341 1.16750 1.17537 1.18984 Alpha virt. eigenvalues -- 1.19165 1.19399 1.19681 1.20277 1.22085 Alpha virt. eigenvalues -- 1.22414 1.23244 1.24410 1.25016 1.26209 Alpha virt. eigenvalues -- 1.27431 1.27589 1.29143 1.29516 1.30377 Alpha virt. eigenvalues -- 1.31760 1.31976 1.33435 1.34012 1.34463 Alpha virt. eigenvalues -- 1.35277 1.35709 1.36757 1.38056 1.38460 Alpha virt. eigenvalues -- 1.39256 1.39845 1.40000 1.40773 1.41766 Alpha virt. eigenvalues -- 1.42606 1.42943 1.44328 1.44745 1.45982 Alpha virt. eigenvalues -- 1.46851 1.47480 1.49449 1.49707 1.50783 Alpha virt. eigenvalues -- 1.51275 1.52151 1.52321 1.53066 1.53858 Alpha virt. eigenvalues -- 1.54234 1.54675 1.54972 1.56019 1.56692 Alpha virt. eigenvalues -- 1.57414 1.58341 1.59168 1.60044 1.60433 Alpha virt. eigenvalues -- 1.61729 1.62419 1.63448 1.63897 1.64640 Alpha virt. eigenvalues -- 1.65264 1.66488 1.67173 1.67900 1.68704 Alpha virt. eigenvalues -- 1.70150 1.70477 1.70597 1.72384 1.72851 Alpha virt. eigenvalues -- 1.73984 1.74327 1.75333 1.76409 1.76744 Alpha virt. eigenvalues -- 1.77773 1.78695 1.78943 1.80072 1.81097 Alpha virt. eigenvalues -- 1.81402 1.83756 1.84246 1.84740 1.85419 Alpha virt. eigenvalues -- 1.86689 1.87219 1.87708 1.88743 1.90117 Alpha virt. eigenvalues -- 1.91259 1.91892 1.93143 1.94331 1.94762 Alpha virt. eigenvalues -- 1.95019 1.96860 1.97301 1.99476 2.00002 Alpha virt. eigenvalues -- 2.02279 2.03414 2.04188 2.04981 2.06148 Alpha virt. eigenvalues -- 2.06593 2.07392 2.08423 2.09587 2.10881 Alpha virt. eigenvalues -- 2.11485 2.11716 2.13734 2.14309 2.14783 Alpha virt. eigenvalues -- 2.15315 2.17217 2.17442 2.18153 2.19126 Alpha virt. eigenvalues -- 2.19684 2.21062 2.22953 2.23964 2.24168 Alpha virt. eigenvalues -- 2.25200 2.26362 2.27513 2.29949 2.30910 Alpha virt. eigenvalues -- 2.31459 2.31730 2.34033 2.35123 2.35635 Alpha virt. eigenvalues -- 2.37049 2.38146 2.39322 2.39646 2.41135 Alpha virt. eigenvalues -- 2.43645 2.44264 2.45483 2.46515 2.48171 Alpha virt. eigenvalues -- 2.48916 2.51009 2.52416 2.53365 2.54507 Alpha virt. eigenvalues -- 2.56263 2.57669 2.60221 2.62745 2.64301 Alpha virt. eigenvalues -- 2.64745 2.68258 2.70160 2.70516 2.70908 Alpha virt. eigenvalues -- 2.72787 2.74523 2.75964 2.76827 2.79446 Alpha virt. eigenvalues -- 2.81296 2.84065 2.86263 2.87984 2.89945 Alpha virt. eigenvalues -- 2.91338 2.92084 2.94296 2.96435 2.96817 Alpha virt. eigenvalues -- 3.01316 3.02978 3.05128 3.07127 3.07929 Alpha virt. eigenvalues -- 3.11755 3.14113 3.16107 3.18051 3.20014 Alpha virt. eigenvalues -- 3.21431 3.24109 3.25221 3.27083 3.27804 Alpha virt. eigenvalues -- 3.28499 3.30028 3.31838 3.33630 3.34739 Alpha virt. eigenvalues -- 3.36750 3.38615 3.40763 3.42735 3.44676 Alpha virt. eigenvalues -- 3.45704 3.45971 3.46616 3.47965 3.49492 Alpha virt. eigenvalues -- 3.50612 3.51734 3.52691 3.53541 3.54827 Alpha virt. eigenvalues -- 3.56965 3.57858 3.59398 3.59882 3.61272 Alpha virt. eigenvalues -- 3.62556 3.64482 3.65388 3.66430 3.68369 Alpha virt. eigenvalues -- 3.68789 3.70460 3.71296 3.72216 3.72984 Alpha virt. eigenvalues -- 3.74292 3.76615 3.78292 3.78564 3.79800 Alpha virt. eigenvalues -- 3.80896 3.81635 3.83198 3.85536 3.88003 Alpha virt. eigenvalues -- 3.89878 3.91198 3.92101 3.93082 3.95279 Alpha virt. eigenvalues -- 3.96300 3.96581 3.97727 4.02147 4.02355 Alpha virt. eigenvalues -- 4.03784 4.03973 4.05175 4.06232 4.07271 Alpha virt. eigenvalues -- 4.07641 4.09564 4.10093 4.10452 4.12446 Alpha virt. eigenvalues -- 4.14173 4.15701 4.17220 4.18439 4.19726 Alpha virt. eigenvalues -- 4.21253 4.22158 4.24518 4.26052 4.27970 Alpha virt. eigenvalues -- 4.28883 4.30947 4.31048 4.32917 4.33946 Alpha virt. eigenvalues -- 4.34327 4.36976 4.37578 4.39513 4.40158 Alpha virt. eigenvalues -- 4.43523 4.44422 4.45728 4.49030 4.50626 Alpha virt. eigenvalues -- 4.52262 4.53353 4.55034 4.56784 4.58080 Alpha virt. eigenvalues -- 4.59423 4.60689 4.61763 4.63096 4.63453 Alpha virt. eigenvalues -- 4.65777 4.67147 4.68135 4.68994 4.70708 Alpha virt. eigenvalues -- 4.72815 4.74042 4.75986 4.77663 4.78953 Alpha virt. eigenvalues -- 4.80628 4.83022 4.83490 4.84663 4.90358 Alpha virt. eigenvalues -- 4.90906 4.93162 4.94090 4.95602 4.96619 Alpha virt. eigenvalues -- 4.97922 5.00032 5.01550 5.04029 5.04487 Alpha virt. eigenvalues -- 5.08728 5.09861 5.11376 5.12827 5.14651 Alpha virt. eigenvalues -- 5.15601 5.17097 5.18060 5.18543 5.19496 Alpha virt. eigenvalues -- 5.19952 5.21666 5.23064 5.24418 5.26150 Alpha virt. eigenvalues -- 5.28483 5.29224 5.31922 5.33441 5.35034 Alpha virt. eigenvalues -- 5.36836 5.40693 5.42483 5.45759 5.48154 Alpha virt. eigenvalues -- 5.51696 5.54305 5.56064 5.58002 5.59811 Alpha virt. eigenvalues -- 5.62471 5.63906 5.68366 5.69991 5.75656 Alpha virt. eigenvalues -- 5.77110 5.79539 5.81863 5.86571 5.87959 Alpha virt. eigenvalues -- 5.91700 5.93509 5.94581 5.96947 5.99492 Alpha virt. eigenvalues -- 6.00315 6.02912 6.05504 6.07198 6.11961 Alpha virt. eigenvalues -- 6.18918 6.19978 6.23076 6.24643 6.26044 Alpha virt. eigenvalues -- 6.29946 6.31207 6.36929 6.41235 6.42882 Alpha virt. eigenvalues -- 6.44995 6.46886 6.48828 6.50408 6.56152 Alpha virt. eigenvalues -- 6.58168 6.58860 6.60082 6.63780 6.63953 Alpha virt. eigenvalues -- 6.68276 6.70273 6.71429 6.73054 6.76927 Alpha virt. eigenvalues -- 6.79028 6.80679 6.81994 6.89500 6.91138 Alpha virt. eigenvalues -- 6.92612 6.94530 6.96933 6.99855 7.03691 Alpha virt. eigenvalues -- 7.04429 7.08853 7.12612 7.18452 7.19408 Alpha virt. eigenvalues -- 7.20416 7.27773 7.30354 7.32940 7.36013 Alpha virt. eigenvalues -- 7.39249 7.45963 7.48463 7.57838 7.74856 Alpha virt. eigenvalues -- 7.80500 7.86534 7.97140 8.21746 8.31418 Alpha virt. eigenvalues -- 8.36603 13.38442 14.98918 15.38793 15.61783 Alpha virt. eigenvalues -- 17.41572 17.60809 18.07323 18.50054 19.02056 Beta occ. eigenvalues -- -19.36061 -19.31943 -19.31702 -19.30202 -10.35832 Beta occ. eigenvalues -- -10.35197 -10.30559 -10.28628 -10.28155 -1.27659 Beta occ. eigenvalues -- -1.24367 -1.03061 -0.96593 -0.87710 -0.84542 Beta occ. eigenvalues -- -0.80370 -0.72076 -0.67808 -0.64757 -0.60410 Beta occ. eigenvalues -- -0.58796 -0.56941 -0.56156 -0.54605 -0.52511 Beta occ. eigenvalues -- -0.50508 -0.49242 -0.47851 -0.47555 -0.46965 Beta occ. eigenvalues -- -0.45594 -0.43644 -0.41709 -0.40049 -0.36056 Beta occ. eigenvalues -- -0.34499 Beta virt. eigenvalues -- -0.02818 0.02681 0.03365 0.03823 0.04365 Beta virt. eigenvalues -- 0.05246 0.05626 0.05776 0.06190 0.07456 Beta virt. eigenvalues -- 0.07931 0.08134 0.09487 0.10518 0.10975 Beta virt. eigenvalues -- 0.11218 0.11472 0.12168 0.12261 0.12837 Beta virt. eigenvalues -- 0.13398 0.13502 0.13906 0.14092 0.14910 Beta virt. eigenvalues -- 0.15318 0.15669 0.15991 0.16502 0.17113 Beta virt. eigenvalues -- 0.18436 0.18662 0.18821 0.19748 0.19962 Beta virt. eigenvalues -- 0.20310 0.20973 0.21594 0.21948 0.22320 Beta virt. eigenvalues -- 0.22785 0.23860 0.24018 0.24447 0.25144 Beta virt. eigenvalues -- 0.25941 0.26066 0.26316 0.27122 0.27540 Beta virt. eigenvalues -- 0.27785 0.28055 0.28505 0.29178 0.29780 Beta virt. eigenvalues -- 0.30685 0.31940 0.32394 0.32702 0.32890 Beta virt. eigenvalues -- 0.33328 0.34252 0.34318 0.34752 0.35182 Beta virt. eigenvalues -- 0.35686 0.36264 0.36808 0.37110 0.37526 Beta virt. eigenvalues -- 0.38078 0.38713 0.39075 0.39461 0.39795 Beta virt. eigenvalues -- 0.40305 0.40460 0.40815 0.41236 0.42026 Beta virt. eigenvalues -- 0.42512 0.43334 0.43509 0.43974 0.44539 Beta virt. eigenvalues -- 0.44814 0.44988 0.45364 0.45843 0.46370 Beta virt. eigenvalues -- 0.47105 0.47967 0.48803 0.48930 0.49718 Beta virt. eigenvalues -- 0.50524 0.50953 0.51247 0.51793 0.52311 Beta virt. eigenvalues -- 0.52868 0.53205 0.53683 0.54291 0.54478 Beta virt. eigenvalues -- 0.55571 0.55776 0.56551 0.57271 0.57450 Beta virt. eigenvalues -- 0.58933 0.59050 0.60084 0.60208 0.61399 Beta virt. eigenvalues -- 0.61878 0.62133 0.62426 0.62940 0.64175 Beta virt. eigenvalues -- 0.65519 0.65810 0.66596 0.67329 0.67956 Beta virt. eigenvalues -- 0.69083 0.70177 0.71097 0.71993 0.72546 Beta virt. eigenvalues -- 0.73275 0.73755 0.74362 0.74924 0.75019 Beta virt. eigenvalues -- 0.76108 0.77048 0.77597 0.78964 0.79242 Beta virt. eigenvalues -- 0.79277 0.80187 0.81098 0.81610 0.82746 Beta virt. eigenvalues -- 0.83088 0.83336 0.84451 0.85396 0.85556 Beta virt. eigenvalues -- 0.86534 0.87205 0.87682 0.88158 0.88620 Beta virt. eigenvalues -- 0.89644 0.89723 0.89911 0.90303 0.91335 Beta virt. eigenvalues -- 0.91901 0.92381 0.92895 0.93494 0.93989 Beta virt. eigenvalues -- 0.94898 0.95727 0.96041 0.96489 0.97270 Beta virt. eigenvalues -- 0.97834 0.98368 0.99744 0.99826 1.00597 Beta virt. eigenvalues -- 1.00826 1.01677 1.03067 1.03218 1.04155 Beta virt. eigenvalues -- 1.04259 1.04492 1.04986 1.05842 1.06940 Beta virt. eigenvalues -- 1.07677 1.08180 1.08806 1.09327 1.10816 Beta virt. eigenvalues -- 1.11354 1.11942 1.12118 1.13383 1.14074 Beta virt. eigenvalues -- 1.14380 1.14900 1.15361 1.16802 1.17566 Beta virt. eigenvalues -- 1.19023 1.19206 1.19459 1.19702 1.20330 Beta virt. eigenvalues -- 1.22100 1.22471 1.23276 1.24446 1.25132 Beta virt. eigenvalues -- 1.26265 1.27524 1.27645 1.29183 1.29661 Beta virt. eigenvalues -- 1.30397 1.31797 1.32021 1.33573 1.34083 Beta virt. eigenvalues -- 1.34481 1.35299 1.35793 1.36830 1.38152 Beta virt. eigenvalues -- 1.38650 1.39343 1.39901 1.40078 1.40832 Beta virt. eigenvalues -- 1.41822 1.42864 1.43038 1.44421 1.44833 Beta virt. eigenvalues -- 1.46079 1.46981 1.47577 1.49525 1.49740 Beta virt. eigenvalues -- 1.50832 1.51486 1.52211 1.52400 1.53283 Beta virt. eigenvalues -- 1.53878 1.54324 1.54727 1.55042 1.56107 Beta virt. eigenvalues -- 1.56834 1.57512 1.58395 1.59213 1.60124 Beta virt. eigenvalues -- 1.60497 1.61751 1.62524 1.63532 1.63933 Beta virt. eigenvalues -- 1.64680 1.65325 1.66567 1.67225 1.67939 Beta virt. eigenvalues -- 1.68762 1.70193 1.70540 1.70651 1.72461 Beta virt. eigenvalues -- 1.72908 1.74026 1.74389 1.75418 1.76539 Beta virt. eigenvalues -- 1.76792 1.77908 1.78752 1.79044 1.80204 Beta virt. eigenvalues -- 1.81170 1.81430 1.83826 1.84354 1.84853 Beta virt. eigenvalues -- 1.85496 1.86740 1.87327 1.87839 1.88833 Beta virt. eigenvalues -- 1.90183 1.91301 1.91960 1.93309 1.94461 Beta virt. eigenvalues -- 1.94800 1.95180 1.96999 1.97379 1.99572 Beta virt. eigenvalues -- 2.00178 2.02563 2.03572 2.04393 2.05148 Beta virt. eigenvalues -- 2.06368 2.06811 2.07475 2.08508 2.09836 Beta virt. eigenvalues -- 2.11047 2.11645 2.12575 2.14111 2.14907 Beta virt. eigenvalues -- 2.15152 2.15602 2.17746 2.18038 2.18216 Beta virt. eigenvalues -- 2.19722 2.20062 2.21290 2.23341 2.24409 Beta virt. eigenvalues -- 2.24470 2.25649 2.26627 2.27735 2.30477 Beta virt. eigenvalues -- 2.31032 2.31613 2.32044 2.34215 2.35303 Beta virt. eigenvalues -- 2.35838 2.37239 2.38267 2.39575 2.39757 Beta virt. eigenvalues -- 2.41383 2.43902 2.44541 2.45753 2.46819 Beta virt. eigenvalues -- 2.48549 2.49045 2.51098 2.52804 2.53550 Beta virt. eigenvalues -- 2.54725 2.56450 2.57992 2.60319 2.62967 Beta virt. eigenvalues -- 2.64561 2.64888 2.68465 2.70323 2.70670 Beta virt. eigenvalues -- 2.71241 2.73042 2.74647 2.76236 2.76972 Beta virt. eigenvalues -- 2.79653 2.81502 2.84250 2.86622 2.88215 Beta virt. eigenvalues -- 2.90086 2.91672 2.92442 2.94405 2.96605 Beta virt. eigenvalues -- 2.97089 3.01666 3.03031 3.05308 3.07354 Beta virt. eigenvalues -- 3.08188 3.11914 3.14303 3.16174 3.18216 Beta virt. eigenvalues -- 3.20201 3.22215 3.24218 3.25310 3.27182 Beta virt. eigenvalues -- 3.27925 3.29021 3.30168 3.32045 3.33895 Beta virt. eigenvalues -- 3.34920 3.37065 3.38798 3.41046 3.42839 Beta virt. eigenvalues -- 3.44748 3.45870 3.45989 3.46822 3.48097 Beta virt. eigenvalues -- 3.49566 3.50651 3.51812 3.52733 3.53643 Beta virt. eigenvalues -- 3.54921 3.57017 3.57900 3.59502 3.59925 Beta virt. eigenvalues -- 3.61348 3.62621 3.64538 3.65421 3.66527 Beta virt. eigenvalues -- 3.68423 3.68844 3.70492 3.71351 3.72260 Beta virt. eigenvalues -- 3.73096 3.74316 3.76719 3.78329 3.78641 Beta virt. eigenvalues -- 3.79890 3.80958 3.81724 3.83228 3.85577 Beta virt. eigenvalues -- 3.88089 3.89967 3.91285 3.92134 3.93155 Beta virt. eigenvalues -- 3.95368 3.96326 3.96651 3.97821 4.02220 Beta virt. eigenvalues -- 4.02429 4.03842 4.04134 4.05350 4.06308 Beta virt. eigenvalues -- 4.07409 4.07714 4.09582 4.10328 4.10532 Beta virt. eigenvalues -- 4.12552 4.14209 4.15775 4.17339 4.18571 Beta virt. eigenvalues -- 4.19797 4.21282 4.22275 4.24780 4.26162 Beta virt. eigenvalues -- 4.28098 4.28973 4.31082 4.31377 4.33290 Beta virt. eigenvalues -- 4.34077 4.34804 4.37176 4.38181 4.39671 Beta virt. eigenvalues -- 4.40775 4.43724 4.44569 4.45874 4.49143 Beta virt. eigenvalues -- 4.50751 4.52452 4.53461 4.55079 4.56845 Beta virt. eigenvalues -- 4.58321 4.59675 4.61142 4.62190 4.63479 Beta virt. eigenvalues -- 4.63790 4.66006 4.67562 4.68340 4.69054 Beta virt. eigenvalues -- 4.71140 4.73002 4.74347 4.76278 4.78001 Beta virt. eigenvalues -- 4.79122 4.80864 4.83422 4.83609 4.84953 Beta virt. eigenvalues -- 4.90720 4.91022 4.93267 4.94149 4.95714 Beta virt. eigenvalues -- 4.96752 4.97992 5.00096 5.01660 5.04152 Beta virt. eigenvalues -- 5.04592 5.08748 5.09930 5.11485 5.12916 Beta virt. eigenvalues -- 5.14702 5.15699 5.17146 5.18138 5.18586 Beta virt. eigenvalues -- 5.19551 5.19994 5.21682 5.23115 5.24448 Beta virt. eigenvalues -- 5.26219 5.28522 5.29264 5.32006 5.33571 Beta virt. eigenvalues -- 5.35092 5.36856 5.40741 5.42565 5.45786 Beta virt. eigenvalues -- 5.48213 5.51702 5.54356 5.56150 5.58049 Beta virt. eigenvalues -- 5.59875 5.62582 5.64097 5.68442 5.70204 Beta virt. eigenvalues -- 5.75707 5.77551 5.79835 5.82145 5.86674 Beta virt. eigenvalues -- 5.88070 5.91761 5.93716 5.94794 5.97266 Beta virt. eigenvalues -- 5.99833 6.01237 6.03749 6.06105 6.08495 Beta virt. eigenvalues -- 6.12031 6.19201 6.23032 6.24628 6.26679 Beta virt. eigenvalues -- 6.28782 6.30631 6.31515 6.37429 6.41728 Beta virt. eigenvalues -- 6.43576 6.45962 6.47731 6.48915 6.52562 Beta virt. eigenvalues -- 6.56518 6.58781 6.59018 6.61544 6.64541 Beta virt. eigenvalues -- 6.65731 6.68635 6.70760 6.72640 6.73925 Beta virt. eigenvalues -- 6.78932 6.81835 6.82930 6.85273 6.89537 Beta virt. eigenvalues -- 6.92567 6.92791 6.94617 7.00081 7.00926 Beta virt. eigenvalues -- 7.04935 7.05856 7.09151 7.12907 7.19564 Beta virt. eigenvalues -- 7.20354 7.23728 7.28770 7.32487 7.33295 Beta virt. eigenvalues -- 7.36257 7.40725 7.46955 7.50671 7.57883 Beta virt. eigenvalues -- 7.74892 7.81433 7.86550 7.98384 8.21749 Beta virt. eigenvalues -- 8.32443 8.36616 13.41317 15.00050 15.39123 Beta virt. eigenvalues -- 15.61789 17.41576 17.60801 18.07339 18.50056 Beta virt. eigenvalues -- 19.02062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.357906 0.446320 -0.003950 0.008251 -0.007463 -0.014202 2 C 0.446320 6.597842 0.396921 0.474759 -0.366441 -0.220594 3 H -0.003950 0.396921 0.396111 -0.001185 -0.016342 -0.016666 4 H 0.008251 0.474759 -0.001185 0.370401 -0.062050 -0.018718 5 C -0.007463 -0.366441 -0.016342 -0.062050 5.774850 0.295305 6 H -0.014202 -0.220594 -0.016666 -0.018718 0.295305 0.662417 7 C -0.014461 0.013275 -0.011067 -0.005443 -0.236032 -0.007081 8 H -0.002907 -0.066974 -0.014436 -0.003696 -0.055590 0.020431 9 H -0.011995 -0.018783 -0.007031 0.000694 -0.135818 0.014683 10 C 0.001624 -0.026303 0.004443 -0.000523 0.169943 0.005294 11 H 0.000462 0.008978 0.001220 0.000498 0.053423 -0.001188 12 C -0.000157 -0.006997 -0.002242 0.000533 -0.071131 -0.016576 13 H 0.000006 0.002686 -0.000198 0.000475 -0.000350 -0.020250 14 H 0.000110 0.002773 0.000006 0.000350 0.008366 -0.004481 15 H 0.000035 -0.000635 -0.000194 -0.000032 -0.012580 0.002875 16 O -0.007436 -0.011251 0.011010 0.001901 -0.095012 0.019368 17 O -0.001966 -0.028856 0.002316 -0.019835 -0.021360 -0.020189 18 H -0.002096 0.000356 0.000936 0.004827 -0.018664 0.017276 19 O -0.001349 -0.000212 0.000114 0.000321 -0.012719 -0.026086 20 O 0.000519 -0.001013 -0.000079 -0.000143 -0.013902 0.007950 7 8 9 10 11 12 1 H -0.014461 -0.002907 -0.011995 0.001624 0.000462 -0.000157 2 C 0.013275 -0.066974 -0.018783 -0.026303 0.008978 -0.006997 3 H -0.011067 -0.014436 -0.007031 0.004443 0.001220 -0.002242 4 H -0.005443 -0.003696 0.000694 -0.000523 0.000498 0.000533 5 C -0.236032 -0.055590 -0.135818 0.169943 0.053423 -0.071131 6 H -0.007081 0.020431 0.014683 0.005294 -0.001188 -0.016576 7 C 6.102112 0.360988 0.497224 -0.156041 -0.209319 0.117166 8 H 0.360988 0.491213 0.055454 -0.120053 -0.060915 0.060100 9 H 0.497224 0.055454 0.583185 -0.208980 -0.102904 0.045702 10 C -0.156041 -0.120053 -0.208980 6.012918 0.556883 -0.359648 11 H -0.209319 -0.060915 -0.102904 0.556883 0.786350 -0.264854 12 C 0.117166 0.060100 0.045702 -0.359648 -0.264854 6.235037 13 H -0.024351 0.006274 0.005345 -0.070458 -0.005606 0.352347 14 H -0.016636 -0.007253 0.001758 0.042274 0.011425 0.344560 15 H 0.018866 0.005600 0.004569 -0.077404 -0.063539 0.526775 16 O 0.056280 -0.007300 0.002155 0.030507 0.001727 -0.032126 17 O -0.013539 -0.008979 -0.000919 -0.003380 0.000422 0.002421 18 H 0.002013 0.000305 0.000134 0.001932 0.000020 0.000094 19 O 0.006399 0.005655 0.024420 -0.043827 -0.086894 0.107705 20 O -0.007004 -0.003348 -0.013296 -0.135531 0.085370 0.014425 13 14 15 16 17 18 1 H 0.000006 0.000110 0.000035 -0.007436 -0.001966 -0.002096 2 C 0.002686 0.002773 -0.000635 -0.011251 -0.028856 0.000356 3 H -0.000198 0.000006 -0.000194 0.011010 0.002316 0.000936 4 H 0.000475 0.000350 -0.000032 0.001901 -0.019835 0.004827 5 C -0.000350 0.008366 -0.012580 -0.095012 -0.021360 -0.018664 6 H -0.020250 -0.004481 0.002875 0.019368 -0.020189 0.017276 7 C -0.024351 -0.016636 0.018866 0.056280 -0.013539 0.002013 8 H 0.006274 -0.007253 0.005600 -0.007300 -0.008979 0.000305 9 H 0.005345 0.001758 0.004569 0.002155 -0.000919 0.000134 10 C -0.070458 0.042274 -0.077404 0.030507 -0.003380 0.001932 11 H -0.005606 0.011425 -0.063539 0.001727 0.000422 0.000020 12 C 0.352347 0.344560 0.526775 -0.032126 0.002421 0.000094 13 H 0.463008 -0.003534 -0.036508 -0.031901 0.013037 -0.000893 14 H -0.003534 0.363138 -0.013116 -0.003878 0.001133 -0.000096 15 H -0.036508 -0.013116 0.451987 0.000908 -0.000444 0.000048 16 O -0.031901 -0.003878 0.000908 8.746810 -0.237083 0.042936 17 O 0.013037 0.001133 -0.000444 -0.237083 8.499563 0.164961 18 H -0.000893 -0.000096 0.000048 0.042936 0.164961 0.612698 19 O 0.035113 -0.003718 -0.001988 -0.001761 -0.000032 0.000013 20 O 0.004023 0.000359 -0.014987 0.000452 0.000162 -0.000002 19 20 1 H -0.001349 0.000519 2 C -0.000212 -0.001013 3 H 0.000114 -0.000079 4 H 0.000321 -0.000143 5 C -0.012719 -0.013902 6 H -0.026086 0.007950 7 C 0.006399 -0.007004 8 H 0.005655 -0.003348 9 H 0.024420 -0.013296 10 C -0.043827 -0.135531 11 H -0.086894 0.085370 12 C 0.107705 0.014425 13 H 0.035113 0.004023 14 H -0.003718 0.000359 15 H -0.001988 -0.014987 16 O -0.001761 0.000452 17 O -0.000032 0.000162 18 H 0.000013 -0.000002 19 O 8.488242 -0.302581 20 O -0.302581 8.807183 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002269 0.001466 0.000403 0.000342 0.000053 -0.001029 2 C 0.001466 -0.006330 -0.001250 -0.000010 0.000140 -0.000030 3 H 0.000403 -0.001250 0.000277 -0.000042 0.000836 -0.000239 4 H 0.000342 -0.000010 -0.000042 0.000110 -0.000233 -0.000671 5 C 0.000053 0.000140 0.000836 -0.000233 -0.014398 -0.012159 6 H -0.001029 -0.000030 -0.000239 -0.000671 -0.012159 0.008065 7 C -0.001907 0.004816 -0.000028 0.000386 -0.006795 0.004000 8 H -0.000746 0.001095 0.000134 0.000159 0.008667 0.000611 9 H -0.003409 -0.006447 -0.002071 -0.000296 0.002076 0.005817 10 C 0.002131 0.004425 0.001386 0.000086 -0.002656 -0.003702 11 H 0.000327 -0.000127 0.000015 -0.000003 -0.000398 -0.001663 12 C -0.000006 0.001631 0.000396 0.000092 0.016244 0.000810 13 H -0.000002 -0.000057 0.000099 0.000044 0.009496 -0.000668 14 H -0.000050 -0.000459 -0.000122 -0.000024 -0.004678 0.000455 15 H 0.000032 0.000301 0.000061 0.000009 0.001272 0.000122 16 O 0.000119 0.002325 0.000362 0.000099 0.000468 -0.000846 17 O 0.000005 -0.000577 -0.000114 -0.000005 -0.000406 0.000227 18 H 0.000028 0.000032 -0.000003 0.000006 -0.000194 -0.000194 19 O -0.000284 -0.001656 -0.000282 -0.000060 0.005886 0.000369 20 O 0.000000 0.000188 0.000018 -0.000002 -0.001224 0.000516 7 8 9 10 11 12 1 H -0.001907 -0.000746 -0.003409 0.002131 0.000327 -0.000006 2 C 0.004816 0.001095 -0.006447 0.004425 -0.000127 0.001631 3 H -0.000028 0.000134 -0.002071 0.001386 0.000015 0.000396 4 H 0.000386 0.000159 -0.000296 0.000086 -0.000003 0.000092 5 C -0.006795 0.008667 0.002076 -0.002656 -0.000398 0.016244 6 H 0.004000 0.000611 0.005817 -0.003702 -0.001663 0.000810 7 C 0.080746 0.007234 0.024272 -0.057281 -0.069049 -0.001620 8 H 0.007234 0.001215 0.011664 -0.017910 -0.007716 -0.007972 9 H 0.024272 0.011664 0.042357 -0.058807 -0.023130 -0.003858 10 C -0.057281 -0.017910 -0.058807 0.049611 0.039996 0.031945 11 H -0.069049 -0.007716 -0.023130 0.039996 0.095641 0.007218 12 C -0.001620 -0.007972 -0.003858 0.031945 0.007218 -0.019113 13 H -0.010377 -0.002395 -0.002940 0.004057 0.009911 -0.007280 14 H 0.008190 0.003113 0.002407 -0.009438 -0.011823 0.010166 15 H 0.003363 -0.000321 0.000439 0.006327 -0.004941 -0.006871 16 O -0.001912 -0.000722 -0.000107 -0.000028 -0.000087 0.000151 17 O 0.000520 0.000038 0.000045 0.000160 0.000040 -0.000090 18 H 0.000110 0.000080 -0.000041 -0.000052 0.000005 0.000064 19 O 0.025600 0.004001 0.018866 -0.012188 -0.035510 -0.014915 20 O -0.007280 -0.000753 -0.002984 -0.001657 0.014120 0.001298 13 14 15 16 17 18 1 H -0.000002 -0.000050 0.000032 0.000119 0.000005 0.000028 2 C -0.000057 -0.000459 0.000301 0.002325 -0.000577 0.000032 3 H 0.000099 -0.000122 0.000061 0.000362 -0.000114 -0.000003 4 H 0.000044 -0.000024 0.000009 0.000099 -0.000005 0.000006 5 C 0.009496 -0.004678 0.001272 0.000468 -0.000406 -0.000194 6 H -0.000668 0.000455 0.000122 -0.000846 0.000227 -0.000194 7 C -0.010377 0.008190 0.003363 -0.001912 0.000520 0.000110 8 H -0.002395 0.003113 -0.000321 -0.000722 0.000038 0.000080 9 H -0.002940 0.002407 0.000439 -0.000107 0.000045 -0.000041 10 C 0.004057 -0.009438 0.006327 -0.000028 0.000160 -0.000052 11 H 0.009911 -0.011823 -0.004941 -0.000087 0.000040 0.000005 12 C -0.007280 0.010166 -0.006871 0.000151 -0.000090 0.000064 13 H 0.011612 -0.003766 -0.006743 0.000111 -0.000103 0.000094 14 H -0.003766 -0.002252 0.007088 0.000179 0.000032 -0.000033 15 H -0.006743 0.007088 -0.002906 -0.000094 -0.000022 0.000003 16 O 0.000111 0.000179 -0.000094 -0.000420 0.000298 0.000123 17 O -0.000103 0.000032 -0.000022 0.000298 -0.000024 -0.000039 18 H 0.000094 -0.000033 0.000003 0.000123 -0.000039 0.000001 19 O 0.008357 -0.000599 -0.008901 0.000309 -0.000037 0.000021 20 O -0.007879 0.001860 0.008823 -0.000037 0.000008 -0.000006 19 20 1 H -0.000284 0.000000 2 C -0.001656 0.000188 3 H -0.000282 0.000018 4 H -0.000060 -0.000002 5 C 0.005886 -0.001224 6 H 0.000369 0.000516 7 C 0.025600 -0.007280 8 H 0.004001 -0.000753 9 H 0.018866 -0.002984 10 C -0.012188 -0.001657 11 H -0.035510 0.014120 12 C -0.014915 0.001298 13 H 0.008357 -0.007879 14 H -0.000599 0.001860 15 H -0.008901 0.008823 16 O 0.000309 -0.000037 17 O -0.000037 0.000008 18 H 0.000021 -0.000006 19 O 0.466147 -0.168050 20 O -0.168050 0.872184 Mulliken charges and spin densities: 1 2 1 H 0.252747 -0.000260 2 C -1.195849 -0.000525 3 H 0.260314 -0.000163 4 H 0.248617 -0.000011 5 C 0.823566 0.001996 6 H 0.320431 -0.000208 7 C -0.473349 0.002990 8 H 0.345431 -0.000524 9 H 0.264405 0.003854 10 C 0.376329 -0.023596 11 H 0.288440 0.012826 12 C -1.053132 0.008290 13 H 0.311736 0.001571 14 H 0.276460 0.000247 15 H 0.209763 -0.002958 16 O -0.486307 0.000291 17 O -0.327434 -0.000043 18 H 0.173202 0.000005 19 O -0.186814 0.287076 20 O -0.428558 0.709143 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.434170 -0.000960 5 C 1.143998 0.001789 7 C 0.136486 0.006321 10 C 0.664769 -0.010770 12 C -0.255173 0.007150 16 O -0.486307 0.000291 17 O -0.154231 -0.000039 19 O -0.186814 0.287076 20 O -0.428558 0.709143 APT charges: 1 1 H 0.006715 2 C -0.015068 3 H -0.008715 4 H -0.003803 5 C 0.444352 6 H -0.027495 7 C 0.011414 8 H 0.008482 9 H -0.008886 10 C 0.448712 11 H -0.047133 12 C -0.029215 13 H 0.019310 14 H 0.020325 15 H 0.010941 16 O -0.326292 17 O -0.308456 18 H 0.246101 19 O -0.335803 20 O -0.105485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.020871 5 C 0.416857 7 C 0.011009 10 C 0.401579 12 C 0.021361 16 O -0.326292 17 O -0.062354 19 O -0.335803 20 O -0.105485 Electronic spatial extent (au): = 1507.8514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8340 Y= -0.8140 Z= 2.0759 Tot= 3.6060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9598 YY= -54.8191 ZZ= -55.0458 XY= -3.2816 XZ= -4.0079 YZ= -0.3469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6849 YY= 0.4558 ZZ= 0.2291 XY= -3.2816 XZ= -4.0079 YZ= -0.3469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.2752 YYY= 0.2315 ZZZ= -1.3022 XYY= -3.3298 XXY= 10.5998 XXZ= 8.2864 XZZ= -1.2036 YZZ= 0.9147 YYZ= -0.1348 XYZ= 3.4981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.2456 YYYY= -430.6538 ZZZZ= -193.0729 XXXY= 46.5996 XXXZ= -34.4761 YYYX= 19.2894 YYYZ= 3.2133 ZZZX= 4.1856 ZZZY= 0.1811 XXYY= -273.7689 XXZZ= -247.8675 YYZZ= -105.1197 XXYZ= -6.5923 YYXZ= 2.7613 ZZXY= 2.5700 N-N= 4.970828515874D+02 E-N=-2.161156974390D+03 KE= 4.950197505559D+02 Exact polarizability: 98.178 -0.063 79.672 0.449 -0.714 73.079 Approx polarizability: 94.855 1.639 82.342 0.502 -0.843 84.698 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01368 -0.00488 -0.00456 2 C(13) 0.00017 0.19034 0.06792 0.06349 3 H(1) 0.00001 0.04419 0.01577 0.01474 4 H(1) 0.00000 -0.01611 -0.00575 -0.00538 5 C(13) 0.00000 -0.00385 -0.00137 -0.00128 6 H(1) 0.00014 0.61941 0.22102 0.20661 7 C(13) 0.00044 0.49744 0.17750 0.16593 8 H(1) -0.00021 -0.94891 -0.33859 -0.31652 9 H(1) -0.00009 -0.40448 -0.14433 -0.13492 10 C(13) -0.01004 -11.28728 -4.02758 -3.76503 11 H(1) 0.00316 14.11782 5.03759 4.70920 12 C(13) 0.00485 5.44836 1.94411 1.81738 13 H(1) -0.00023 -1.00848 -0.35985 -0.33639 14 H(1) -0.00025 -1.11115 -0.39649 -0.37064 15 H(1) -0.00019 -0.86138 -0.30736 -0.28733 16 O(17) 0.00037 -0.22306 -0.07959 -0.07441 17 O(17) 0.00001 -0.00828 -0.00295 -0.00276 18 H(1) 0.00000 0.00707 0.00252 0.00236 19 O(17) 0.03989 -24.17858 -8.62752 -8.06510 20 O(17) 0.03982 -24.13910 -8.61343 -8.05194 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001932 -0.000480 -0.001452 2 Atom 0.002342 -0.000980 -0.001362 3 Atom 0.001386 -0.000716 -0.000669 4 Atom 0.001602 -0.000754 -0.000847 5 Atom 0.005392 -0.003062 -0.002330 6 Atom 0.008404 -0.004401 -0.004003 7 Atom 0.006528 -0.005711 -0.000817 8 Atom 0.001459 -0.002458 0.000999 9 Atom 0.002901 -0.002436 -0.000465 10 Atom -0.000201 -0.003304 0.003505 11 Atom -0.006701 -0.009050 0.015752 12 Atom -0.010184 0.023080 -0.012896 13 Atom 0.001127 0.003388 -0.004515 14 Atom -0.001199 0.001062 0.000137 15 Atom -0.004316 0.009639 -0.005322 16 Atom 0.002868 -0.001618 -0.001250 17 Atom 0.001752 -0.000752 -0.001000 18 Atom 0.001117 -0.000509 -0.000608 19 Atom -0.673006 0.666535 0.006471 20 Atom -1.210374 1.278094 -0.067720 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001756 0.000129 -0.000079 2 Atom -0.001095 0.000423 -0.000138 3 Atom -0.000640 0.000729 -0.000214 4 Atom -0.000467 -0.000070 0.000006 5 Atom -0.000266 0.002006 -0.000321 6 Atom 0.000295 -0.001765 -0.000178 7 Atom 0.000678 0.007497 -0.000110 8 Atom 0.000234 0.003582 0.000065 9 Atom -0.004362 0.006054 -0.003486 10 Atom 0.003549 0.012565 0.008176 11 Atom 0.000310 0.007499 0.005506 12 Atom 0.000547 0.004142 0.004425 13 Atom 0.007326 -0.000056 0.000165 14 Atom 0.002715 0.003104 0.003580 15 Atom 0.004176 0.002733 0.007481 16 Atom 0.001249 0.001511 0.000151 17 Atom 0.000723 -0.000117 0.000123 18 Atom 0.000419 0.000073 0.000016 19 Atom 0.532125 -0.355937 -1.072687 20 Atom 0.941758 -0.678930 -1.979178 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0015 -0.779 -0.278 -0.260 0.0494 0.1676 0.9846 1 H(1) Bbb -0.0014 -0.748 -0.267 -0.250 0.4642 0.8690 -0.1712 Bcc 0.0029 1.527 0.545 0.509 0.8843 -0.4655 0.0349 Baa -0.0014 -0.189 -0.068 -0.063 -0.0729 0.1319 0.9886 2 C(13) Bbb -0.0013 -0.175 -0.063 -0.059 0.2969 0.9492 -0.1047 Bcc 0.0027 0.365 0.130 0.122 0.9521 -0.2859 0.1084 Baa -0.0009 -0.485 -0.173 -0.162 -0.0935 0.5839 0.8064 3 H(1) Bbb -0.0009 -0.475 -0.170 -0.158 0.3808 0.7693 -0.5129 Bcc 0.0018 0.960 0.343 0.320 0.9199 -0.2591 0.2943 Baa -0.0009 -0.456 -0.163 -0.152 0.1285 0.5515 0.8242 4 H(1) Bbb -0.0008 -0.447 -0.160 -0.149 0.1394 0.8128 -0.5656 Bcc 0.0017 0.903 0.322 0.301 0.9819 -0.1876 -0.0275 Baa -0.0032 -0.433 -0.155 -0.144 -0.0934 0.8526 0.5141 5 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2223 -0.5212 0.8240 Bcc 0.0059 0.791 0.282 0.264 0.9705 -0.0373 0.2382 Baa -0.0045 -2.394 -0.854 -0.798 0.0479 0.8677 0.4948 6 H(1) Bbb -0.0042 -2.226 -0.794 -0.742 0.1320 -0.4965 0.8579 Bcc 0.0087 4.619 1.648 1.541 0.9901 0.0242 -0.1384 Baa -0.0061 -0.815 -0.291 -0.272 -0.3442 0.7901 0.5072 7 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 -0.4019 -0.6122 0.6810 Bcc 0.0112 1.506 0.537 0.502 0.8485 0.0306 0.5283 Baa -0.0025 -1.353 -0.483 -0.451 -0.3875 0.8411 0.3772 8 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.5637 -0.5400 0.6250 Bcc 0.0048 2.574 0.919 0.859 0.7294 0.0296 0.6834 Baa -0.0051 -2.744 -0.979 -0.915 -0.3477 0.4783 0.8065 9 H(1) Bbb -0.0049 -2.595 -0.926 -0.866 0.5956 0.7770 -0.2040 Bcc 0.0100 5.339 1.905 1.781 0.7242 -0.4094 0.5550 Baa -0.0122 -1.636 -0.584 -0.546 -0.6073 -0.3927 0.6906 10 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 -0.5444 0.8388 -0.0019 Bcc 0.0178 2.391 0.853 0.798 0.5786 0.3771 0.7232 Baa -0.0109 -5.824 -2.078 -1.943 0.4828 0.8208 -0.3053 11 H(1) Bbb -0.0081 -4.340 -1.549 -1.448 0.8308 -0.5395 -0.1365 Bcc 0.0191 10.164 3.627 3.390 0.2767 0.1877 0.9424 Baa -0.0162 -2.171 -0.775 -0.724 -0.5612 -0.0850 0.8233 12 C(13) Bbb -0.0075 -1.003 -0.358 -0.334 0.8271 -0.0950 0.5540 Bcc 0.0236 3.173 1.132 1.059 0.0312 0.9918 0.1236 Baa -0.0052 -2.768 -0.988 -0.923 0.7401 -0.6364 0.2175 13 H(1) Bbb -0.0045 -2.391 -0.853 -0.798 -0.1691 0.1370 0.9760 Bcc 0.0097 5.160 1.841 1.721 0.6509 0.7591 0.0062 Baa -0.0037 -1.984 -0.708 -0.662 0.7361 0.0849 -0.6716 14 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 -0.4828 0.7612 -0.4330 Bcc 0.0064 3.423 1.221 1.142 0.4744 0.6429 0.6013 Baa -0.0087 -4.634 -1.654 -1.546 -0.2740 -0.3093 0.9106 15 H(1) Bbb -0.0054 -2.862 -1.021 -0.955 0.9263 -0.3394 0.1635 Bcc 0.0140 7.496 2.675 2.500 0.2585 0.8883 0.3795 Baa -0.0021 0.150 0.054 0.050 -0.3524 0.7920 0.4985 16 O(17) Bbb -0.0016 0.114 0.041 0.038 -0.1184 -0.5661 0.8158 Bcc 0.0037 -0.264 -0.094 -0.088 0.9283 0.2285 0.2932 Baa -0.0011 0.081 0.029 0.027 0.1849 -0.6110 0.7697 17 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.1815 0.7486 0.6378 Bcc 0.0019 -0.141 -0.050 -0.047 0.9659 0.2576 -0.0275 Baa -0.0006 -0.326 -0.116 -0.109 -0.1699 0.5597 0.8111 18 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 -0.1682 0.7945 -0.5835 Bcc 0.0012 0.652 0.233 0.217 0.9710 0.2356 0.0409 Baa -0.8611 62.309 22.233 20.784 0.9006 -0.4117 -0.1395 19 O(17) Bbb -0.7749 56.068 20.006 18.702 0.3430 0.4760 0.8098 Bcc 1.6360 -118.377 -42.240 -39.486 0.2670 0.7771 -0.5699 Baa -1.5297 110.685 39.495 36.921 0.9613 -0.1694 0.2171 20 O(17) Bbb -1.4850 107.452 38.342 35.842 -0.0750 0.5974 0.7984 Bcc 3.0146 -218.137 -77.837 -72.763 0.2650 0.7838 -0.5616 --------------------------------------------------------------------------------- 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 --- -2.4830 -0.0005 0.0005 0.0009 3.9720 10.6685 Low frequencies --- 51.7023 80.2514 86.9033 Diagonal vibrational polarizability: 17.0365524 51.0898830 31.2467481 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 -- 51.6885 80.2312 86.8998 Red. masses -- 5.0822 3.5202 6.2267 Frc consts -- 0.0080 0.0134 0.0277 IR Inten -- 1.2757 3.0990 0.9816 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.09 -0.28 0.32 -0.05 0.14 -0.05 0.01 -0.17 2 6 -0.08 0.01 -0.18 0.18 0.02 0.15 -0.03 -0.03 -0.10 3 1 -0.09 -0.14 -0.21 0.08 0.12 0.20 0.02 -0.13 -0.14 4 1 -0.07 0.02 -0.16 0.24 0.08 0.24 -0.06 0.03 -0.13 5 6 0.01 0.08 -0.04 0.07 -0.07 -0.02 -0.01 -0.01 0.05 6 1 0.02 0.22 -0.03 0.15 -0.16 -0.07 -0.05 0.07 0.08 7 6 0.00 0.06 -0.05 -0.01 -0.13 -0.13 0.02 -0.04 0.08 8 1 -0.01 0.06 -0.05 -0.05 -0.28 -0.06 0.04 -0.02 0.07 9 1 0.00 0.06 -0.05 -0.08 -0.13 -0.28 0.02 -0.03 0.09 10 6 0.00 0.06 -0.06 0.04 -0.02 -0.07 0.04 -0.02 0.05 11 1 0.04 0.17 0.00 0.07 0.04 -0.03 0.08 0.15 0.14 12 6 0.03 0.02 -0.25 0.13 -0.03 -0.09 0.10 -0.07 -0.21 13 1 0.01 -0.10 -0.29 0.01 -0.09 -0.19 0.03 -0.26 -0.31 14 1 0.06 0.12 -0.32 0.31 -0.06 -0.16 0.22 0.05 -0.34 15 1 0.03 0.02 -0.28 0.13 0.06 0.06 0.11 -0.05 -0.19 16 8 0.09 -0.01 0.11 -0.08 0.00 -0.01 0.03 -0.05 0.11 17 8 0.19 0.03 0.20 -0.06 0.06 0.03 -0.21 0.15 0.00 18 1 0.16 -0.10 0.23 -0.07 0.18 0.10 -0.13 0.12 -0.21 19 8 -0.10 -0.06 0.05 -0.11 0.04 -0.03 -0.05 -0.23 0.21 20 8 -0.14 -0.15 0.17 -0.13 0.09 0.13 0.12 0.26 -0.15 4 5 6 A A A Frequencies -- 109.3074 197.7441 232.3062 Red. masses -- 6.6045 3.1351 1.0882 Frc consts -- 0.0465 0.0722 0.0346 IR Inten -- 3.5200 2.8603 53.7085 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.05 0.13 0.02 0.02 -0.16 -0.06 -0.10 0.41 2 6 0.09 0.13 0.01 0.01 -0.07 0.10 0.02 0.01 0.01 3 1 0.13 0.27 0.03 -0.26 -0.24 0.17 0.34 0.30 -0.06 4 1 0.05 0.11 -0.03 0.20 -0.05 0.34 -0.18 -0.17 -0.31 5 6 0.00 0.05 -0.08 0.11 0.03 0.01 0.01 0.00 0.01 6 1 -0.02 -0.06 -0.09 0.20 0.09 -0.01 0.01 0.00 0.01 7 6 0.03 0.00 -0.05 0.03 0.04 -0.06 0.00 0.00 0.00 8 1 0.06 0.00 -0.06 -0.03 0.05 -0.05 -0.02 0.01 0.00 9 1 0.11 -0.02 -0.05 0.08 0.03 -0.05 0.00 0.00 0.01 10 6 -0.05 -0.09 0.07 -0.04 -0.05 -0.04 -0.01 -0.01 -0.01 11 1 0.06 -0.12 0.16 0.02 -0.12 0.00 -0.01 -0.02 -0.01 12 6 -0.17 -0.09 0.04 -0.16 -0.03 0.03 -0.01 -0.01 0.00 13 1 -0.24 -0.07 -0.01 0.00 0.08 0.18 0.01 0.00 0.01 14 1 -0.12 -0.07 0.00 -0.42 -0.01 0.15 -0.03 -0.01 0.01 15 1 -0.21 -0.15 0.12 -0.17 -0.14 -0.16 -0.01 -0.02 -0.02 16 8 -0.11 0.12 -0.15 0.23 -0.04 0.05 0.02 -0.01 0.01 17 8 0.31 -0.16 0.05 0.01 0.07 -0.08 0.00 0.04 0.02 18 1 0.16 -0.10 0.42 0.09 -0.04 -0.32 0.03 -0.60 -0.28 19 8 -0.14 -0.18 0.15 -0.10 -0.04 -0.02 -0.02 0.00 -0.02 20 8 0.00 0.23 -0.09 -0.08 0.07 0.01 -0.02 0.01 0.00 7 8 9 A A A Frequencies -- 254.8336 270.8036 283.8531 Red. masses -- 1.1865 2.2292 1.5516 Frc consts -- 0.0454 0.0963 0.0737 IR Inten -- 29.0107 18.5057 12.6844 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 -0.17 -0.05 0.05 0.14 0.16 0.15 -0.30 2 6 -0.05 0.00 0.04 0.01 0.08 -0.02 0.04 0.11 -0.03 3 1 -0.27 -0.15 0.10 0.22 0.16 -0.09 -0.10 -0.08 -0.01 4 1 0.10 0.02 0.24 -0.14 0.06 -0.21 0.12 0.31 0.13 5 6 -0.01 0.03 -0.02 0.01 0.08 0.10 -0.03 0.05 0.05 6 1 0.01 0.02 -0.02 0.00 0.14 0.11 -0.05 0.06 0.06 7 6 0.00 0.01 -0.02 -0.03 0.00 0.05 -0.03 -0.04 0.03 8 1 0.01 -0.01 -0.02 -0.13 0.02 0.08 -0.07 -0.09 0.07 9 1 0.01 0.00 -0.04 0.05 -0.01 0.02 -0.02 -0.05 -0.05 10 6 -0.01 -0.01 0.01 -0.06 -0.06 -0.02 -0.01 -0.02 0.00 11 1 0.00 -0.02 0.02 -0.08 -0.06 -0.05 -0.05 0.03 -0.02 12 6 0.03 -0.01 0.03 0.05 -0.06 0.02 0.09 -0.03 -0.01 13 1 -0.25 -0.06 -0.20 -0.19 -0.14 -0.19 0.36 -0.05 0.20 14 1 0.43 -0.09 -0.11 0.44 -0.17 -0.10 -0.20 -0.01 0.12 15 1 0.01 0.12 0.40 0.06 0.12 0.36 0.15 -0.03 -0.34 16 8 0.00 0.03 -0.02 0.12 0.03 0.08 -0.01 0.05 0.02 17 8 0.02 0.04 0.01 0.00 -0.11 -0.09 -0.02 -0.08 -0.03 18 1 0.03 -0.49 -0.21 0.02 0.44 0.05 0.00 -0.48 -0.22 19 8 0.00 -0.01 0.01 -0.05 0.01 -0.06 -0.01 0.00 -0.01 20 8 0.01 -0.03 -0.03 -0.06 0.00 -0.03 -0.02 0.00 0.00 10 11 12 A A A Frequencies -- 313.7035 332.6137 373.3039 Red. masses -- 2.2633 3.4594 2.1585 Frc consts -- 0.1312 0.2255 0.1772 IR Inten -- 3.2656 5.2647 1.5072 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.03 0.27 -0.18 0.04 -0.07 0.26 -0.05 -0.18 2 6 -0.13 -0.03 0.07 -0.09 -0.04 0.01 0.12 -0.02 -0.05 3 1 -0.12 0.11 0.09 -0.14 -0.16 0.01 0.11 -0.08 -0.05 4 1 -0.14 -0.26 0.00 -0.04 -0.10 0.04 0.12 0.17 0.01 5 6 -0.02 0.06 -0.05 -0.02 0.01 0.03 0.01 -0.10 -0.01 6 1 0.00 0.05 -0.05 -0.09 -0.04 0.05 -0.03 -0.14 0.00 7 6 -0.01 0.00 -0.04 0.07 0.04 0.12 0.02 0.11 0.09 8 1 -0.01 -0.02 -0.04 0.04 0.44 0.01 0.05 0.54 -0.05 9 1 0.04 -0.02 -0.07 0.27 0.03 0.47 0.12 0.12 0.53 10 6 -0.02 -0.03 0.00 0.03 -0.16 -0.06 -0.04 0.02 -0.03 11 1 -0.02 0.01 0.01 -0.05 -0.21 -0.15 -0.04 0.04 -0.02 12 6 0.19 -0.04 0.07 0.00 -0.18 -0.07 0.07 0.03 0.06 13 1 0.47 -0.05 0.29 0.00 -0.22 -0.08 0.11 0.05 0.11 14 1 -0.02 -0.16 0.24 -0.01 -0.12 -0.10 0.10 -0.11 0.12 15 1 0.30 0.09 -0.19 0.00 -0.22 -0.12 0.12 0.17 0.09 16 8 0.01 0.06 -0.05 -0.07 0.07 -0.04 -0.01 -0.07 -0.04 17 8 0.05 0.09 -0.01 0.02 0.04 0.02 0.01 0.05 0.04 18 1 0.03 0.27 0.11 -0.01 -0.03 0.07 0.00 -0.03 0.03 19 8 -0.05 -0.07 0.02 0.05 0.04 -0.17 -0.09 -0.02 -0.01 20 8 -0.03 -0.04 -0.04 0.02 0.13 0.16 -0.09 -0.03 -0.08 13 14 15 A A A Frequencies -- 456.1993 470.0621 540.4651 Red. masses -- 3.8532 2.9157 3.5603 Frc consts -- 0.4725 0.3796 0.6127 IR Inten -- 6.4626 3.4002 9.5403 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.12 0.30 -0.07 0.16 -0.21 0.05 0.09 2 6 0.05 -0.09 -0.03 -0.04 0.15 0.05 0.01 -0.03 0.00 3 1 0.14 -0.25 -0.09 -0.18 0.50 0.17 -0.09 -0.04 0.04 4 1 -0.01 -0.02 -0.08 0.05 0.27 0.20 0.08 -0.31 0.01 5 6 0.03 -0.06 0.10 -0.14 0.00 -0.17 0.11 0.08 -0.08 6 1 -0.06 -0.17 0.12 -0.12 0.10 -0.16 0.21 0.15 -0.11 7 6 -0.04 -0.11 0.13 -0.03 0.02 -0.02 0.19 0.05 -0.09 8 1 -0.07 -0.33 0.21 0.14 0.15 -0.13 0.31 0.24 -0.19 9 1 -0.09 -0.12 -0.11 0.05 0.02 0.13 0.30 0.04 0.13 10 6 -0.09 -0.01 0.20 -0.06 -0.04 0.10 0.07 -0.02 0.12 11 1 -0.13 -0.01 0.17 -0.08 -0.07 0.08 0.20 -0.09 0.22 12 6 -0.02 -0.08 -0.06 0.00 -0.09 -0.03 0.02 -0.07 -0.01 13 1 -0.01 -0.40 -0.13 0.02 -0.30 -0.07 0.01 -0.21 -0.05 14 1 -0.03 0.22 -0.23 0.03 0.05 -0.13 -0.04 0.16 -0.11 15 1 -0.01 -0.14 -0.26 0.03 -0.07 -0.14 0.00 -0.19 -0.14 16 8 0.03 0.05 -0.10 0.10 -0.18 0.00 -0.07 0.06 0.09 17 8 0.12 0.14 -0.04 0.01 0.02 0.02 -0.12 -0.13 0.04 18 1 0.08 0.07 0.02 0.03 0.12 -0.01 -0.09 -0.10 -0.01 19 8 -0.02 0.20 0.03 0.05 0.09 0.02 -0.06 0.14 0.04 20 8 -0.06 -0.05 -0.10 0.03 0.00 0.01 -0.09 -0.05 -0.12 16 17 18 A A A Frequencies -- 646.8519 816.0659 830.8935 Red. masses -- 3.3859 2.4735 2.5639 Frc consts -- 0.8347 0.9706 1.0429 IR Inten -- 4.4896 7.0426 0.2157 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.06 -0.01 0.01 0.00 -0.06 0.14 -0.15 2 6 -0.11 0.10 0.02 0.02 0.00 0.00 -0.07 0.06 0.06 3 1 -0.19 0.22 0.08 0.00 -0.01 0.01 0.22 -0.17 -0.10 4 1 -0.06 0.12 0.10 0.04 -0.06 0.01 -0.28 0.34 -0.13 5 6 -0.08 -0.01 0.02 0.04 0.06 -0.01 0.01 -0.02 0.13 6 1 -0.31 -0.01 0.12 -0.09 -0.04 0.02 -0.01 -0.24 0.09 7 6 0.16 -0.14 0.15 0.10 0.15 0.07 0.02 0.17 -0.08 8 1 0.18 -0.20 0.16 0.14 -0.45 0.24 -0.19 -0.09 0.07 9 1 0.11 -0.14 0.06 -0.02 0.13 -0.51 -0.08 0.17 -0.37 10 6 0.25 0.01 -0.01 -0.04 0.04 0.13 0.10 0.02 -0.08 11 1 0.23 0.10 -0.01 -0.13 -0.19 -0.02 0.28 0.01 0.08 12 6 0.01 0.08 -0.01 -0.02 0.04 0.03 0.01 -0.16 0.00 13 1 -0.16 0.39 -0.07 0.09 -0.32 0.02 -0.01 0.01 0.03 14 1 -0.13 0.20 0.00 0.13 0.13 -0.09 -0.05 -0.27 0.09 15 1 -0.18 -0.28 0.14 0.11 0.26 -0.15 -0.04 -0.24 0.09 16 8 0.02 -0.06 -0.03 -0.02 -0.08 -0.06 -0.01 -0.09 -0.08 17 8 0.03 0.03 0.00 -0.04 -0.02 0.05 -0.01 0.01 0.03 18 1 0.02 0.03 0.02 -0.04 -0.02 0.04 -0.02 -0.02 0.04 19 8 -0.08 -0.02 -0.08 -0.01 -0.11 -0.15 0.00 0.06 0.07 20 8 -0.11 -0.01 -0.07 -0.02 0.02 0.02 -0.01 -0.02 -0.03 19 20 21 A A A Frequencies -- 902.6127 906.2681 966.2183 Red. masses -- 1.9870 2.3224 1.8914 Frc consts -- 0.9538 1.1238 1.0404 IR Inten -- 1.3072 1.4714 10.5276 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.02 0.13 -0.45 0.43 -0.09 0.33 -0.26 -0.03 2 6 0.06 0.01 -0.05 -0.04 0.15 0.06 -0.07 -0.07 0.01 3 1 -0.25 0.14 0.09 0.05 -0.22 -0.05 0.10 0.12 -0.02 4 1 0.28 -0.38 0.12 -0.16 0.00 -0.14 -0.16 0.35 0.02 5 6 0.06 0.08 -0.05 0.11 0.00 0.05 -0.07 -0.06 0.04 6 1 -0.19 0.11 0.05 0.17 -0.20 -0.01 -0.12 -0.02 0.07 7 6 0.04 -0.01 0.13 0.05 -0.12 -0.03 0.16 -0.01 -0.02 8 1 -0.10 -0.19 0.24 0.02 0.13 -0.10 0.25 -0.14 -0.01 9 1 0.04 -0.03 -0.15 0.27 -0.15 0.17 0.24 -0.03 -0.15 10 6 -0.06 -0.01 -0.11 -0.10 -0.08 -0.02 -0.06 -0.05 -0.06 11 1 -0.10 0.20 -0.09 -0.09 -0.13 -0.02 0.05 -0.16 0.01 12 6 -0.03 -0.05 -0.07 -0.03 0.12 -0.01 -0.07 0.05 -0.05 13 1 0.05 0.23 0.07 0.05 -0.04 0.00 0.15 -0.03 0.09 14 1 -0.03 -0.45 0.16 0.06 0.11 -0.05 0.10 -0.26 0.05 15 1 0.00 0.12 0.13 0.07 0.32 -0.11 0.12 0.48 -0.06 16 8 0.00 -0.05 -0.05 0.00 -0.10 -0.08 0.00 0.06 0.05 17 8 -0.03 -0.01 0.03 -0.02 0.00 0.03 0.01 0.00 -0.02 18 1 -0.03 0.00 0.03 -0.02 0.00 0.03 0.02 0.00 -0.03 19 8 0.01 0.07 0.08 0.01 0.01 0.03 0.01 0.04 0.04 20 8 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1017.1541 1027.3368 1068.2920 Red. masses -- 2.7037 2.5690 1.6424 Frc consts -- 1.6481 1.5975 1.1044 IR Inten -- 2.8436 5.0962 5.1622 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.28 -0.03 -0.01 0.05 -0.10 0.13 -0.06 -0.11 2 6 0.01 0.09 0.02 -0.03 0.01 0.05 0.01 -0.06 0.06 3 1 -0.02 -0.13 -0.01 0.16 -0.13 -0.06 0.29 -0.19 -0.07 4 1 -0.04 -0.09 -0.08 -0.18 0.18 -0.09 -0.15 0.18 -0.07 5 6 0.03 -0.09 -0.05 -0.01 -0.05 -0.06 -0.01 0.12 -0.02 6 1 0.19 -0.09 -0.11 0.25 -0.10 -0.16 0.12 0.09 -0.08 7 6 0.03 0.00 0.03 0.00 -0.06 0.02 0.01 0.01 0.01 8 1 0.41 -0.12 -0.07 0.42 -0.08 -0.12 0.12 -0.04 -0.02 9 1 -0.26 0.06 0.09 -0.13 -0.02 0.14 0.39 -0.07 -0.14 10 6 0.00 0.12 0.06 -0.02 0.09 0.08 -0.08 -0.05 0.05 11 1 -0.06 0.22 0.03 -0.20 0.36 -0.01 -0.29 0.26 -0.06 12 6 -0.06 -0.09 -0.05 -0.01 -0.07 -0.06 0.08 0.02 -0.04 13 1 0.11 0.00 0.11 0.04 0.21 0.05 -0.10 0.42 -0.08 14 1 0.02 -0.46 0.13 -0.06 -0.37 0.14 -0.16 0.03 0.07 15 1 0.03 0.18 0.10 -0.04 0.00 0.18 -0.10 -0.29 0.18 16 8 -0.11 -0.05 0.16 0.14 0.12 -0.11 -0.05 -0.07 0.02 17 8 0.10 0.05 -0.14 -0.10 -0.06 0.13 0.02 0.02 -0.04 18 1 0.03 -0.05 -0.01 0.01 0.08 -0.07 -0.02 -0.04 0.04 19 8 0.00 -0.01 -0.05 0.00 -0.02 -0.05 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1138.2037 1147.0710 1167.7642 Red. masses -- 2.0302 2.0953 2.2200 Frc consts -- 1.5496 1.6243 1.7837 IR Inten -- 5.1843 39.9807 19.4093 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.19 0.04 0.20 -0.20 0.07 0.18 -0.08 -0.15 2 6 -0.14 0.01 -0.06 -0.05 -0.03 -0.05 -0.01 -0.07 0.08 3 1 -0.18 0.46 0.03 -0.09 0.27 0.02 0.33 -0.17 -0.08 4 1 -0.08 0.32 0.11 0.05 0.12 0.13 -0.18 0.21 -0.06 5 6 0.21 -0.08 0.01 0.10 0.08 0.11 0.01 0.17 -0.08 6 1 0.39 0.03 -0.05 0.07 0.23 0.15 0.27 0.30 -0.18 7 6 0.03 0.00 0.04 -0.05 -0.05 -0.07 -0.03 -0.09 0.09 8 1 -0.02 -0.07 0.09 -0.26 0.21 -0.07 -0.02 0.04 0.05 9 1 -0.02 0.01 -0.01 0.04 -0.05 0.20 -0.15 -0.06 0.16 10 6 -0.07 0.05 -0.05 0.05 0.02 0.15 0.11 0.08 -0.09 11 1 -0.28 0.17 -0.21 0.23 0.05 0.32 0.07 -0.01 -0.15 12 6 0.04 -0.03 0.06 -0.04 0.00 -0.09 -0.09 -0.03 0.06 13 1 -0.11 -0.11 -0.07 0.14 0.17 0.10 0.06 -0.43 0.08 14 1 -0.04 0.20 -0.04 0.00 -0.35 0.11 0.17 -0.01 -0.08 15 1 -0.05 -0.25 -0.03 0.03 0.28 0.12 0.08 0.22 -0.20 16 8 -0.04 0.01 0.00 -0.04 -0.05 -0.05 -0.02 -0.05 -0.02 17 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 18 1 0.00 -0.03 -0.01 -0.05 -0.05 0.10 -0.03 -0.03 0.06 19 8 0.00 -0.01 0.02 -0.01 -0.01 -0.06 0.00 0.00 0.03 20 8 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1181.7909 1272.8233 1289.2534 Red. masses -- 2.1433 2.6384 1.9612 Frc consts -- 1.7637 2.5184 1.9207 IR Inten -- 12.5533 14.0455 4.9656 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 0.09 0.00 -0.04 0.09 0.00 0.02 -0.07 2 6 0.03 -0.01 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.02 3 1 -0.06 0.00 0.02 -0.04 0.02 0.00 0.02 0.00 0.00 4 1 0.12 -0.14 0.06 0.10 -0.05 0.06 -0.06 0.03 -0.04 5 6 -0.06 0.05 0.14 -0.02 0.03 0.11 0.02 -0.02 -0.07 6 1 -0.36 0.05 0.27 0.22 0.33 0.06 -0.22 -0.32 -0.03 7 6 0.07 -0.07 -0.11 -0.04 0.01 -0.02 0.02 -0.03 -0.02 8 1 0.30 0.12 -0.25 0.62 -0.12 -0.22 -0.59 0.16 0.15 9 1 0.33 -0.11 0.05 -0.37 0.09 0.10 0.39 -0.11 -0.09 10 6 -0.05 0.18 -0.05 -0.03 -0.04 -0.02 0.00 0.05 0.03 11 1 -0.23 0.36 -0.17 0.05 -0.22 0.00 0.04 0.38 0.15 12 6 -0.02 -0.07 0.07 0.03 0.01 -0.01 -0.03 -0.01 0.01 13 1 -0.06 -0.32 -0.02 -0.04 0.09 -0.04 0.02 -0.12 0.03 14 1 0.02 0.06 -0.03 -0.04 0.01 0.02 0.03 -0.05 0.01 15 1 -0.01 -0.14 -0.07 -0.01 -0.06 0.01 0.00 0.03 -0.01 16 8 0.00 -0.03 -0.03 0.00 -0.03 -0.05 0.00 0.02 0.04 17 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 18 1 -0.03 -0.02 0.07 -0.07 -0.05 0.13 0.06 0.05 -0.12 19 8 -0.02 -0.02 -0.01 0.21 -0.04 0.05 0.16 -0.05 0.00 20 8 0.03 0.00 0.01 -0.20 0.05 -0.03 -0.14 0.04 -0.02 31 32 33 A A A Frequencies -- 1341.2395 1356.9610 1384.0571 Red. masses -- 1.3632 1.2925 1.2655 Frc consts -- 1.4449 1.4022 1.4284 IR Inten -- 1.8173 28.2468 13.1742 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 0.12 -0.01 0.02 -0.01 -0.18 0.13 -0.02 2 6 0.01 0.02 -0.05 0.00 0.00 0.02 0.05 -0.01 0.03 3 1 -0.13 0.01 0.01 0.02 -0.04 0.00 -0.12 0.01 0.09 4 1 0.11 -0.13 0.03 -0.03 0.01 -0.02 -0.13 0.13 -0.14 5 6 -0.08 -0.04 0.06 -0.01 -0.01 -0.01 -0.03 -0.09 0.00 6 1 0.60 -0.06 -0.22 0.05 0.23 0.00 0.01 0.67 0.10 7 6 -0.08 0.04 0.04 0.03 -0.01 0.03 0.05 0.02 -0.03 8 1 0.12 -0.06 -0.01 0.05 -0.09 0.05 -0.25 0.03 0.07 9 1 0.54 -0.11 -0.21 -0.10 0.02 0.04 -0.07 0.05 -0.02 10 6 0.07 -0.04 -0.01 -0.11 -0.01 -0.07 0.04 -0.05 0.03 11 1 0.05 0.28 0.04 0.55 0.37 0.63 -0.26 0.30 -0.16 12 6 -0.04 0.01 0.01 0.02 -0.01 0.04 -0.03 -0.02 0.01 13 1 0.06 -0.11 0.06 -0.13 -0.04 -0.08 0.04 0.08 0.08 14 1 0.11 -0.02 -0.04 -0.06 0.12 0.01 0.08 0.09 -0.10 15 1 0.00 0.07 -0.06 0.03 -0.02 -0.08 0.04 0.12 -0.04 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 -0.01 0.00 0.03 -0.03 -0.02 0.05 -0.13 -0.11 0.23 19 8 -0.01 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1386.5786 1400.4898 1415.3181 Red. masses -- 1.4185 1.1461 1.2552 Frc consts -- 1.6069 1.3244 1.4813 IR Inten -- 10.5231 28.8676 7.8356 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.02 -0.19 0.11 -0.03 0.41 -0.22 0.12 2 6 -0.02 -0.01 -0.01 0.03 -0.03 0.01 -0.07 0.10 0.00 3 1 0.06 0.06 -0.02 -0.06 0.12 0.07 0.18 -0.41 -0.18 4 1 0.04 0.03 0.07 -0.06 0.16 -0.04 0.13 -0.40 0.08 5 6 0.06 0.04 0.00 0.01 -0.02 0.01 -0.01 -0.03 0.01 6 1 -0.31 -0.30 0.10 -0.04 0.32 0.08 0.11 0.22 0.00 7 6 -0.05 0.03 -0.02 -0.03 0.01 0.01 0.05 -0.01 -0.01 8 1 0.29 -0.04 -0.13 0.08 -0.02 -0.02 -0.16 0.07 0.04 9 1 -0.24 0.08 0.04 0.14 -0.03 -0.03 -0.10 0.03 -0.02 10 6 0.06 -0.14 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 11 1 -0.14 0.61 -0.01 0.04 -0.07 0.01 -0.08 0.03 -0.05 12 6 -0.04 -0.01 0.03 0.00 0.01 0.00 0.00 -0.05 0.00 13 1 0.01 0.09 0.09 0.01 -0.03 0.00 -0.01 0.17 0.04 14 1 0.13 0.17 -0.14 0.02 -0.05 0.02 -0.04 0.17 -0.10 15 1 0.08 0.21 -0.13 -0.02 -0.04 0.00 0.07 0.15 0.04 16 8 -0.01 0.00 0.01 -0.05 -0.01 -0.02 -0.02 -0.01 -0.01 17 8 0.00 -0.01 0.01 0.02 -0.02 0.04 0.01 0.00 0.02 18 1 0.09 0.06 -0.15 0.39 0.32 -0.69 0.15 0.14 -0.26 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.6706 1434.2094 1468.0379 Red. masses -- 1.3415 1.5205 1.0819 Frc consts -- 1.6020 1.8427 1.3737 IR Inten -- 36.2684 0.6597 7.5556 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.06 -0.03 -0.10 -0.03 0.16 0.02 -0.02 0.03 2 6 -0.04 0.05 0.02 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.13 -0.17 -0.08 -0.10 -0.01 0.02 -0.08 -0.03 0.03 4 1 0.01 -0.19 0.00 0.06 0.11 0.05 -0.05 0.02 -0.06 5 6 0.05 -0.05 -0.02 -0.09 0.07 0.05 0.01 -0.01 0.00 6 1 -0.22 0.24 0.13 0.36 -0.23 -0.18 -0.02 0.02 0.02 7 6 -0.04 0.03 -0.01 0.13 -0.02 -0.04 0.00 -0.04 0.06 8 1 0.07 -0.10 -0.01 -0.29 0.03 0.10 0.11 0.64 -0.21 9 1 0.07 0.01 0.04 -0.47 0.12 0.16 -0.21 -0.03 -0.66 10 6 0.02 -0.05 0.01 -0.01 -0.05 0.02 0.00 -0.02 0.01 11 1 -0.04 0.12 0.00 -0.16 0.23 -0.04 0.00 0.04 0.02 12 6 -0.01 0.13 0.00 0.01 0.07 0.00 0.01 0.02 -0.01 13 1 0.05 -0.40 -0.08 -0.03 -0.24 -0.10 0.00 -0.12 -0.04 14 1 0.17 -0.44 0.22 0.00 -0.22 0.16 -0.08 -0.03 0.07 15 1 -0.20 -0.41 -0.13 -0.08 -0.18 -0.06 -0.02 0.00 0.06 16 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.03 -0.02 0.05 0.11 0.09 -0.18 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.0737 1494.9812 1510.1412 Red. masses -- 1.0639 1.0643 1.0477 Frc consts -- 1.3918 1.4014 1.4078 IR Inten -- 5.8723 3.9010 8.8440 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.06 0.04 -0.21 0.55 -0.36 0.04 0.34 2 6 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.03 -0.01 -0.04 3 1 -0.02 -0.03 0.00 -0.41 -0.50 0.06 0.42 -0.12 -0.21 4 1 0.00 0.05 0.01 -0.19 0.35 -0.17 0.32 0.32 0.51 5 6 0.00 0.01 0.00 0.04 0.02 -0.02 0.00 -0.02 -0.03 6 1 0.03 -0.05 -0.02 -0.11 -0.04 0.02 -0.06 0.10 0.01 7 6 0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 8 1 -0.01 0.09 -0.01 0.04 -0.08 0.00 -0.02 0.04 0.00 9 1 -0.06 0.00 -0.07 0.06 -0.01 0.07 0.04 -0.01 -0.06 10 6 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.08 0.07 0.02 -0.02 0.00 0.01 0.01 0.00 12 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.27 0.35 0.32 -0.03 0.00 -0.03 0.07 -0.07 0.03 14 1 0.60 -0.02 -0.28 -0.03 0.00 0.02 -0.04 0.04 -0.01 15 1 -0.14 -0.38 -0.20 0.02 0.03 -0.01 -0.03 0.00 0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.03 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.6968 3050.1431 3059.4253 Red. masses -- 1.0523 1.0376 1.0793 Frc consts -- 1.4206 5.6873 5.9520 IR Inten -- 4.8862 12.3541 6.0250 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.01 -0.04 -0.24 -0.42 -0.17 -0.06 -0.09 -0.04 2 6 0.01 0.00 0.01 -0.03 0.04 -0.01 0.00 0.01 0.01 3 1 -0.07 0.00 0.03 0.24 -0.11 0.65 -0.01 0.00 -0.02 4 1 -0.06 -0.04 -0.09 0.36 0.10 -0.30 0.07 0.02 -0.05 5 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 0.01 -0.07 6 1 -0.01 -0.01 0.00 -0.04 0.02 -0.11 0.31 -0.12 0.78 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 8 1 0.03 -0.07 0.01 -0.01 -0.01 -0.02 -0.15 -0.13 -0.38 9 1 -0.04 0.02 0.07 0.01 0.04 0.00 0.05 0.25 -0.01 10 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 0.08 0.03 0.00 0.00 0.00 -0.06 -0.02 0.07 12 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.49 -0.31 0.28 0.00 0.00 0.00 0.01 0.00 -0.01 14 1 -0.11 0.27 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.19 -0.09 0.63 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3067.7827 3070.2069 3089.4740 Red. masses -- 1.0630 1.0396 1.0849 Frc consts -- 5.8942 5.7735 6.1011 IR Inten -- 17.5592 5.5807 18.5578 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 -0.02 0.01 0.03 0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.02 -0.05 -0.02 -0.01 0.02 0.01 0.00 -0.01 5 6 -0.01 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.16 -0.06 0.40 -0.06 0.02 -0.15 0.02 -0.01 0.05 7 6 -0.01 0.03 -0.05 0.00 -0.01 0.02 0.00 0.01 -0.02 8 1 0.19 0.18 0.52 -0.07 -0.07 -0.20 0.08 0.06 0.20 9 1 -0.11 -0.49 0.02 0.04 0.20 -0.01 -0.03 -0.15 0.01 10 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.05 0.01 -0.06 11 1 0.15 0.04 -0.16 -0.09 -0.02 0.10 -0.63 -0.17 0.69 12 6 0.00 0.02 0.00 0.00 0.05 0.00 -0.01 0.00 0.01 13 1 -0.14 -0.04 0.17 -0.30 -0.08 0.39 0.08 0.02 -0.10 14 1 -0.09 -0.10 -0.18 -0.22 -0.25 -0.46 -0.01 -0.01 -0.02 15 1 0.19 -0.08 0.04 0.49 -0.20 0.10 0.02 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3114.0209 3129.2452 3138.6445 Red. masses -- 1.1021 1.1016 1.1018 Frc consts -- 6.2966 6.3557 6.3950 IR Inten -- 6.8666 22.3677 17.6353 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.11 -0.04 0.29 0.53 0.19 0.24 0.45 0.19 2 6 0.01 0.01 0.01 -0.02 -0.03 -0.08 -0.07 -0.05 0.04 3 1 -0.03 0.02 -0.08 0.24 -0.12 0.63 -0.07 0.02 -0.15 4 1 -0.02 0.00 0.02 -0.23 -0.06 0.17 0.62 0.15 -0.50 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 -0.01 0.06 0.06 -0.02 0.14 -0.01 0.00 -0.02 7 6 -0.03 -0.08 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.20 0.16 0.54 0.02 0.02 0.07 0.01 0.01 0.03 9 1 0.16 0.76 -0.06 0.02 0.09 -0.01 0.02 0.07 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 -0.02 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3149.6759 3158.5079 3836.7871 Red. masses -- 1.1019 1.1039 1.0684 Frc consts -- 6.4404 6.4882 9.2670 IR Inten -- 11.3348 13.3238 41.8085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.04 -0.01 0.04 0.08 0.02 -0.08 0.00 0.00 0.00 12 6 -0.04 -0.01 -0.08 -0.08 0.01 0.04 0.00 0.00 0.00 13 1 -0.24 -0.07 0.27 0.44 0.14 -0.57 0.00 0.00 0.00 14 1 0.30 0.36 0.63 -0.04 -0.02 -0.03 0.00 0.00 0.00 15 1 0.44 -0.19 0.08 0.59 -0.25 0.13 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 -0.06 0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.91 -0.14 0.39 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 667.957862012.592542304.42301 X 0.99906 -0.04100 -0.01384 Y 0.04102 0.99916 0.00117 Z 0.01378 -0.00173 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12967 0.04304 0.03759 Rotational constants (GHZ): 2.70188 0.89672 0.78316 Zero-point vibrational energy 436134.4 (Joules/Mol) 104.23863 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.37 115.43 125.03 157.27 284.51 (Kelvin) 334.24 366.65 389.63 408.40 451.35 478.56 537.10 656.37 676.31 777.61 930.67 1174.14 1195.47 1298.66 1303.92 1390.17 1463.46 1478.11 1537.03 1637.62 1650.38 1680.15 1700.33 1831.31 1854.95 1929.74 1952.36 1991.35 1994.97 2014.99 2036.32 2048.34 2063.50 2112.18 2143.88 2150.94 2172.75 2177.87 4388.47 4401.83 4413.85 4417.34 4445.06 4480.38 4502.28 4515.80 4531.68 4544.38 5520.27 Zero-point correction= 0.166115 (Hartree/Particle) Thermal correction to Energy= 0.177020 Thermal correction to Enthalpy= 0.177964 Thermal correction to Gibbs Free Energy= 0.128765 Sum of electronic and zero-point Energies= -497.698562 Sum of electronic and thermal Energies= -497.687657 Sum of electronic and thermal Enthalpies= -497.686713 Sum of electronic and thermal Free Energies= -497.735912 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.081 38.314 103.547 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.517 Vibrational 109.304 32.352 32.038 Vibration 1 0.596 1.977 4.752 Vibration 2 0.600 1.963 3.885 Vibration 3 0.601 1.958 3.729 Vibration 4 0.606 1.942 3.281 Vibration 5 0.637 1.843 2.154 Vibration 6 0.653 1.792 1.861 Vibration 7 0.665 1.755 1.697 Vibration 8 0.674 1.727 1.591 Vibration 9 0.682 1.704 1.510 Vibration 10 0.702 1.648 1.343 Vibration 11 0.715 1.610 1.247 Vibration 12 0.745 1.527 1.066 Vibration 13 0.814 1.347 0.777 Vibration 14 0.827 1.316 0.737 Vibration 15 0.896 1.161 0.564 Q Log10(Q) Ln(Q) Total Bot 0.591774D-59 -59.227844 -136.377152 Total V=0 0.151186D+18 17.179511 39.557286 Vib (Bot) 0.761154D-73 -73.118527 -168.361631 Vib (Bot) 1 0.399874D+01 0.601923 1.385978 Vib (Bot) 2 0.256678D+01 0.409389 0.942654 Vib (Bot) 3 0.236726D+01 0.374246 0.861733 Vib (Bot) 4 0.187400D+01 0.272769 0.628074 Vib (Bot) 5 0.100922D+01 0.003984 0.009174 Vib (Bot) 6 0.846981D+00 -0.072126 -0.166077 Vib (Bot) 7 0.764111D+00 -0.116843 -0.269042 Vib (Bot) 8 0.713367D+00 -0.146687 -0.337760 Vib (Bot) 9 0.675944D+00 -0.170089 -0.391645 Vib (Bot) 10 0.601475D+00 -0.220783 -0.508371 Vib (Bot) 11 0.560846D+00 -0.251156 -0.578308 Vib (Bot) 12 0.486594D+00 -0.312833 -0.720326 Vib (Bot) 13 0.374007D+00 -0.427120 -0.983481 Vib (Bot) 14 0.358815D+00 -0.445129 -1.024948 Vib (Bot) 15 0.293017D+00 -0.533108 -1.227526 Vib (V=0) 0.194459D+04 3.288828 7.572807 Vib (V=0) 1 0.452988D+01 0.656086 1.510694 Vib (V=0) 2 0.311503D+01 0.493462 1.136239 Vib (V=0) 3 0.291949D+01 0.465306 1.071408 Vib (V=0) 4 0.243955D+01 0.387310 0.891815 Vib (V=0) 5 0.162628D+01 0.211196 0.486298 Vib (V=0) 6 0.148355D+01 0.171303 0.394440 Vib (V=0) 7 0.141316D+01 0.150192 0.345830 Vib (V=0) 8 0.137114D+01 0.137083 0.315645 Vib (V=0) 9 0.134077D+01 0.127356 0.293247 Vib (V=0) 10 0.128216D+01 0.107942 0.248545 Vib (V=0) 11 0.125136D+01 0.097384 0.224235 Vib (V=0) 12 0.119769D+01 0.078345 0.180396 Vib (V=0) 13 0.112440D+01 0.050923 0.117254 Vib (V=0) 14 0.111543D+01 0.047441 0.109236 Vib (V=0) 15 0.107953D+01 0.033236 0.076529 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.630057D+06 5.799380 13.353566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007580 0.000006793 0.000009237 2 6 0.000005566 -0.000003908 -0.000007007 3 1 -0.000006686 0.000000194 -0.000010579 4 1 -0.000021253 -0.000007496 0.000013516 5 6 -0.000000611 -0.000041487 -0.000001939 6 1 -0.000002480 0.000005173 0.000008095 7 6 0.000005549 -0.000014553 -0.000006796 8 1 -0.000009089 0.000000175 -0.000019427 9 1 0.000001697 0.000017769 0.000000734 10 6 -0.000051248 0.000018602 -0.000022899 11 1 0.000012050 -0.000001073 0.000000001 12 6 -0.000006417 0.000004502 -0.000015599 13 1 -0.000005030 0.000002239 0.000015538 14 1 -0.000004235 -0.000007713 -0.000009561 15 1 0.000019993 -0.000004709 0.000004157 16 8 0.000015864 0.000025301 -0.000010551 17 8 0.000043151 -0.000011770 0.000044231 18 1 -0.000051443 0.000009747 -0.000025921 19 8 -0.000022417 0.000004907 0.000010976 20 8 0.000069457 -0.000002692 0.000023794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069457 RMS 0.000019693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071350 RMS 0.000014348 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 --- 0.00221 0.00277 0.00314 0.00382 0.00439 Eigenvalues --- 0.00700 0.00965 0.03413 0.03562 0.03755 Eigenvalues --- 0.03939 0.04395 0.04464 0.04505 0.04535 Eigenvalues --- 0.05467 0.05813 0.06928 0.07321 0.07789 Eigenvalues --- 0.10830 0.12347 0.12559 0.13153 0.13392 Eigenvalues --- 0.14190 0.14911 0.17913 0.18169 0.18590 Eigenvalues --- 0.19123 0.20010 0.23400 0.25165 0.27057 Eigenvalues --- 0.28396 0.29875 0.30712 0.32308 0.33250 Eigenvalues --- 0.33770 0.33894 0.34056 0.34149 0.34278 Eigenvalues --- 0.34475 0.34691 0.34757 0.34945 0.35092 Eigenvalues --- 0.37012 0.43458 0.52780 0.53656 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036989 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00001 0.00000 -0.00004 -0.00004 2.05953 R2 2.06217 -0.00001 0.00000 -0.00004 -0.00004 2.06213 R3 2.05789 -0.00002 0.00000 -0.00007 -0.00007 2.05782 R4 2.86743 -0.00001 0.00000 -0.00006 -0.00006 2.86737 R5 2.06514 -0.00001 0.00000 -0.00002 -0.00002 2.06512 R6 2.88365 -0.00002 0.00000 -0.00004 -0.00004 2.88361 R7 2.69921 0.00003 0.00000 0.00011 0.00011 2.69932 R8 2.06374 -0.00002 0.00000 -0.00006 -0.00006 2.06368 R9 2.06076 -0.00002 0.00000 -0.00005 -0.00005 2.06071 R10 2.87208 -0.00001 0.00000 0.00002 0.00002 2.87210 R11 2.06084 -0.00001 0.00000 -0.00002 -0.00002 2.06082 R12 2.85866 -0.00001 0.00000 -0.00004 -0.00004 2.85861 R13 2.76722 -0.00005 0.00000 -0.00017 -0.00017 2.76705 R14 2.05650 -0.00002 0.00000 -0.00005 -0.00005 2.05645 R15 2.05801 -0.00001 0.00000 -0.00003 -0.00003 2.05798 R16 2.05617 -0.00002 0.00000 -0.00006 -0.00006 2.05611 R17 2.69038 -0.00002 0.00000 -0.00007 -0.00007 2.69030 R18 1.81818 -0.00006 0.00000 -0.00011 -0.00011 1.81806 R19 2.45505 -0.00007 0.00000 -0.00011 -0.00011 2.45493 A1 1.89517 0.00000 0.00000 -0.00004 -0.00004 1.89513 A2 1.88149 0.00000 0.00000 0.00001 0.00001 1.88150 A3 1.92244 0.00001 0.00000 0.00003 0.00003 1.92246 A4 1.90276 0.00000 0.00000 0.00002 0.00002 1.90278 A5 1.92965 0.00000 0.00000 -0.00001 -0.00001 1.92964 A6 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A7 1.91778 0.00000 0.00000 0.00006 0.00006 1.91784 A8 1.96205 0.00000 0.00000 0.00008 0.00008 1.96213 A9 1.94615 0.00001 0.00000 0.00004 0.00004 1.94618 A10 1.92625 0.00000 0.00000 -0.00002 -0.00002 1.92622 A11 1.88338 0.00000 0.00000 -0.00008 -0.00008 1.88330 A12 1.82508 -0.00001 0.00000 -0.00008 -0.00008 1.82499 A13 1.89215 0.00000 0.00000 -0.00002 -0.00002 1.89214 A14 1.89733 0.00000 0.00000 0.00007 0.00007 1.89740 A15 2.02458 0.00000 0.00000 -0.00004 -0.00004 2.02454 A16 1.86259 0.00000 0.00000 0.00002 0.00002 1.86261 A17 1.89346 0.00000 0.00000 -0.00003 -0.00003 1.89343 A18 1.88736 0.00000 0.00000 0.00000 0.00000 1.88735 A19 1.90853 0.00000 0.00000 -0.00008 -0.00008 1.90845 A20 2.03266 0.00001 0.00000 -0.00003 -0.00003 2.03263 A21 1.83510 -0.00002 0.00000 -0.00014 -0.00014 1.83496 A22 1.92595 0.00000 0.00000 0.00001 0.00001 1.92597 A23 1.83782 0.00001 0.00000 0.00008 0.00008 1.83790 A24 1.91198 0.00001 0.00000 0.00017 0.00017 1.91214 A25 1.94240 0.00001 0.00000 0.00010 0.00010 1.94250 A26 1.91225 -0.00001 0.00000 -0.00012 -0.00012 1.91213 A27 1.91412 0.00000 0.00000 0.00004 0.00004 1.91417 A28 1.88293 0.00000 0.00000 -0.00003 -0.00003 1.88290 A29 1.90890 0.00000 0.00000 0.00004 0.00004 1.90895 A30 1.90262 0.00000 0.00000 -0.00004 -0.00004 1.90258 A31 1.89012 0.00002 0.00000 0.00004 0.00004 1.89016 A32 1.77457 0.00001 0.00000 0.00005 0.00005 1.77463 A33 1.95877 -0.00004 0.00000 -0.00007 -0.00007 1.95870 D1 -1.00602 0.00000 0.00000 -0.00038 -0.00038 -1.00640 D2 1.14653 0.00000 0.00000 -0.00031 -0.00031 1.14622 D3 -3.09345 -0.00001 0.00000 -0.00035 -0.00035 -3.09380 D4 -3.10065 0.00000 0.00000 -0.00034 -0.00034 -3.10099 D5 -0.94810 0.00000 0.00000 -0.00027 -0.00027 -0.94837 D6 1.09510 0.00000 0.00000 -0.00030 -0.00030 1.09479 D7 1.07263 0.00000 0.00000 -0.00036 -0.00036 1.07228 D8 -3.05800 0.00000 0.00000 -0.00029 -0.00029 -3.05829 D9 -1.01480 0.00000 0.00000 -0.00032 -0.00032 -1.01512 D10 1.44145 0.00000 0.00000 0.00053 0.00053 1.44198 D11 -0.57699 0.00000 0.00000 0.00048 0.00048 -0.57651 D12 -2.70738 0.00000 0.00000 0.00045 0.00045 -2.70693 D13 -2.69393 0.00001 0.00000 0.00064 0.00064 -2.69328 D14 1.57082 0.00000 0.00000 0.00059 0.00059 1.57142 D15 -0.55957 0.00000 0.00000 0.00057 0.00057 -0.55900 D16 -0.67265 0.00000 0.00000 0.00050 0.00050 -0.67215 D17 -2.69108 -0.00001 0.00000 0.00045 0.00045 -2.69064 D18 1.46171 -0.00001 0.00000 0.00042 0.00042 1.46213 D19 1.27749 0.00001 0.00000 0.00021 0.00021 1.27770 D20 -0.83019 0.00000 0.00000 0.00016 0.00016 -0.83003 D21 -2.88110 0.00001 0.00000 0.00027 0.00027 -2.88083 D22 -3.11282 0.00000 0.00000 -0.00017 -0.00017 -3.11299 D23 -0.91529 0.00000 0.00000 -0.00025 -0.00025 -0.91554 D24 1.20461 0.00000 0.00000 -0.00016 -0.00016 1.20445 D25 -0.97916 0.00000 0.00000 -0.00024 -0.00024 -0.97940 D26 1.21837 0.00000 0.00000 -0.00032 -0.00032 1.21806 D27 -2.94491 0.00000 0.00000 -0.00023 -0.00023 -2.94514 D28 1.03469 0.00000 0.00000 -0.00023 -0.00023 1.03446 D29 -3.05096 0.00000 0.00000 -0.00031 -0.00031 -3.05127 D30 -0.93106 0.00000 0.00000 -0.00022 -0.00022 -0.93128 D31 1.02494 -0.00001 0.00000 -0.00048 -0.00048 1.02446 D32 -1.05596 -0.00001 0.00000 -0.00043 -0.00043 -1.05639 D33 3.13952 0.00000 0.00000 -0.00034 -0.00034 3.13919 D34 -3.06948 -0.00001 0.00000 -0.00061 -0.00061 -3.07009 D35 1.13280 0.00000 0.00000 -0.00056 -0.00056 1.13224 D36 -0.95490 0.00000 0.00000 -0.00046 -0.00046 -0.95536 D37 -1.05383 0.00001 0.00000 -0.00041 -0.00041 -1.05423 D38 -3.13473 0.00001 0.00000 -0.00035 -0.00035 -3.13509 D39 1.06075 0.00001 0.00000 -0.00026 -0.00026 1.06050 D40 2.87335 0.00000 0.00000 0.00055 0.00055 2.87390 D41 0.85815 0.00001 0.00000 0.00067 0.00067 0.85882 D42 -1.21295 0.00000 0.00000 0.00052 0.00052 -1.21243 D43 -1.93018 0.00000 0.00000 -0.00021 -0.00021 -1.93038 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-3.802239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R3 R(2,4) 1.089 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4284 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5198 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4644 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4237 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = -0.0001 ! ! R19 R(19,20) 1.2992 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5854 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8014 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1475 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0202 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5608 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6531 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8805 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.4174 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.5061 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.3659 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9096 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5692 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.4124 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.709 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.9996 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7183 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4875 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1375 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.3506 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.4628 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.1437 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.349 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2993 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.5484 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.2911 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5638 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.6712 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8842 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.372 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0119 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2961 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6756 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2292 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.6406 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.6916 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.2419 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.6544 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.3221 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.7444 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.4573 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.2105 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.1439 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 82.589 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -33.0589 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.1214 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -154.3506 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 90.0016 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -32.061 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -38.5398 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -154.1876 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 83.7498 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.1949 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.5664 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.075 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -178.3517 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -52.4424 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 69.0191 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -56.1018 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.8075 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -168.7309 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 59.2836 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -174.8071 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -53.3456 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 58.725 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -60.5022 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.8814 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.8681 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.9047 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -54.7116 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -60.3798 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -179.607 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 60.7766 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 164.6306 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 49.1684 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -69.4971 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:12:03 2017.